diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS
index 7aab6bef92..7d1f1a417b 100644
--- a/.github/CODEOWNERS
+++ b/.github/CODEOWNERS
@@ -126,3 +126,6 @@ python/* @rbberger
doc/utils/*/* @rbberger
doc/Makefile @rbberger
doc/README @rbberger
+
+# for releases
+src/version.h @sjplimp
diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index aa42ed9a87..e950db99c5 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -221,7 +221,7 @@ else()
endif()
-set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS size limit")
+set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallsmall: all 32-bit, smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)")
set(LAMMPS_SIZES_VALUES smallbig bigbig smallsmall)
set_property(CACHE LAMMPS_SIZES PROPERTY STRINGS ${LAMMPS_SIZES_VALUES})
validate_option(LAMMPS_SIZES LAMMPS_SIZES_VALUES)
@@ -354,7 +354,7 @@ if(PKG_KSPACE)
endif()
endif()
-if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE OR PKG_USER-PLUMED)
+if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE)
find_package(LAPACK)
find_package(BLAS)
if(NOT LAPACK_FOUND OR NOT BLAS_FOUND)
@@ -569,7 +569,7 @@ if(PKG_USER-PLUMED)
if(PLUMED_MODE STREQUAL "STATIC")
add_definitions(-D__PLUMED_WRAPPER_CXX=1)
list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/plumed/obj/kernel.o
- "${PLUMED_INSTALL_DIR}/lib/plumed/obj/PlumedStatic.o" ${GSL_LIBRARIES} ${CMAKE_DL_LIBS} ${LAPACK_LIBRARIES})
+ "${PLUMED_INSTALL_DIR}/lib/plumed/obj/PlumedStatic.o" ${GSL_LIBRARIES} ${CMAKE_DL_LIBS})
elseif(PLUMED_MODE STREQUAL "SHARED")
list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.so ${CMAKE_DL_LIBS})
elseif(PLUMED_MODE STREQUAL "RUNTIME")
@@ -856,6 +856,9 @@ if(PKG_USER-AWPMD)
endif()
if(PKG_USER-ATC)
+ if(LAMMPS_SIZES STREQUAL BIGBIG)
+ message(FATAL_ERROR "The USER-ATC Package is not compatible with -DLAMMPS_BIGBIG")
+ endif()
target_link_libraries(atc ${LAPACK_LIBRARIES})
endif()
diff --git a/doc/Makefile b/doc/Makefile
index ca16176d60..fbb9de2d84 100644
--- a/doc/Makefile
+++ b/doc/Makefile
@@ -1,7 +1,7 @@
# Makefile for LAMMPS documentation
-SHELL = /bin/bash
-SHA1 = $(shell echo $USER-$PWD | python utils/sha1sum.py)
+SHELL = /bin/bash
+SHA1 = $(shell echo ${USER}-${PWD} | python utils/sha1sum.py)
BUILDDIR = /tmp/lammps-docs-$(SHA1)
RSTDIR = $(BUILDDIR)/rst
VENV = $(BUILDDIR)/docenv
diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt
index fb2fe95341..58ae16a372 100644
--- a/doc/src/Build_extras.txt
+++ b/doc/src/Build_extras.txt
@@ -621,8 +621,8 @@ The USER-ATC package requires the MANYBODY package also be installed.
[CMake build]:
-No additional settings are needed besides "-D PKG_REAX=yes" and "-D
-PKG_MANYBODY=yes".
+No additional settings are needed besides "-D PKG_USER-ATC=yes"
+and "-D PKG_MANYBODY=yes".
[Traditional make]:
@@ -735,58 +735,69 @@ from LAMMPS using the generic "plumed installation instructions"_plumedinstall.
:link(plumedinstall,http://plumed.github.io/doc-master/user-doc/html/_installation.html)
PLUMED can be linked into MD codes in three different modes: static,
-shared, and runtime. With the "static" mode, all required PLUMED code
-is linked statically into the MD code. The MD code is then fully
-independent from the PLUMED installation, but also you have to
-rebuild/relink the MD code to update the PLUMED code inside it. With
-"shared" linkage mode, the MD code is linked to a shared library
-containing the PLUMED code, preferably after it was installed in a
-globally accessible location. This way the same installed PLUMED code
-can be shared across multiple MD packages and can be updated, for as
-long as the shared PLUMED library is ABI-compatible. The third linkage
-mode is "runtime" which allows to switch the PLUMED kernel at runtime
-between different variants through setting the PLUMED_KERNEL environment
-variable, which has to point to the location of the libplumedKernel.so
-dynamical shared object, which is then loaded at runtime. This is
-particularly convenient for doing PLUMED development and comparing
-multiple PLUMED versions without having to recompile the hosting MD
-code. All three linkage modes are supported by LAMMPS on selected
-operating systems (e.g. Linux) and using either CMake or traditional
-make build. The "static" mode should be most portable, the "runtime"
-mode support in LAMMPS makes the most assumptions about operating
-system and compiler environment. If one mode does not work, try a
-different one, or switch to a different build system, or consider
-a global PLUMED installation or downloading it during building LAMMPS.
+shared, and runtime. With the "static" mode, all the code that PLUMED
+requires is linked statically into LAMMPS. LAMMPS is then fully
+independent from the PLUMED installation, but you have to rebuild/relink
+it in order to update the PLUMED code inside it. With the "shared"
+linkage mode, LAMMPS is linked to a shared library that contains the
+PLUMED code. This library should preferably be installed in a globally
+accessible location. When PLUMED is linked in this way the same library
+can be used by multiple MD packages. Furthermore, the PLUMED library
+LAMMPS uses can be updated without the need for a recompile of LAMMPS
+for as long as the shared PLUMED library is ABI-compatible.
+
+The third linkage mode is "runtime" which allows the user to specify
+which PLUMED kernel should be used at runtime by using the PLUMED_KERNEL
+environment variable. This variable should point to the location of the
+libplumedKernel.so dynamical shared object, which is then loaded at
+runtime. This mode of linking is particularly convenient for doing
+PLUMED development and comparing multiple PLUMED versions as these sorts
+of comparisons can be done without recompiling the hosting MD code. All
+three linkage modes are supported by LAMMPS on selected operating
+systems (e.g. Linux) and using either CMake or traditional make
+build. The "static" mode should be the most portable, while the
+"runtime" mode support in LAMMPS makes the most assumptions about
+operating system and compiler environment. If one mode does not work,
+try a different one, switch to a different build system, consider a
+global PLUMED installation or consider downloading PLUMED during the
+LAMMPS build.
[CMake build]:
+When the "-D PKG_USER-PLUMED" flag is included in the cmake command you
+must ensure that GSL is installed in locations that are specified in
+your environment. There are then two additional commands that control
+the manner in which PLUMED is obtained and linked into LAMMPS.
+
-D DOWNLOAD_PLUMED=value # download PLUMED for build, value = no (default) or yes
-D PLUMED_MODE=value # Linkage mode for PLUMED, value = static (default), shared, or runtime :pre
If DOWNLOAD_PLUMED is set to "yes", the PLUMED library will be
-downloaded (the version of that is hard-coded to a vetted version of
-PLUMED, usually a recent stable release version) and built inside the
-CMake build directory. If DOWNLOAD_PLUMED is set to "no" (the default),
-CMake will try to detect an installed version of PLUMED and link to
-that. For this to work, the PLUMED library has to be installed into a
-location where the pkg-config tool can find it or the PKG_CONFIG_PATH
-environment variable has to be set up accordingly.
+downloaded (the version of PLUMED that will be downloaded is hard-coded
+to a vetted version of PLUMED, usually a recent stable release version)
+and built inside the CMake build directory. If DOWNLOAD_PLUMED is set
+to "no" (the default), CMake will try to detect and link to an installed
+version of PLUMED. For this to work, the PLUMED library has to be
+installed into a location where the pkg-config tool can find it or the
+PKG_CONFIG_PATH environment variable has to be set up accordingly.
+PLUMED should be installed in such a location if you compile it using
+the default make; make install commands.
-The PLUMED_MODE setting determines the linkage mode of the PLUMED
-library. Allowed values are "static" (default), "shared", or "runtime".
-For a discussion of PLUMED linkage modes, please see above. When
-enabling DOWNLOAD_PLUMED, the static linkage mode is recommended.
+The PLUMED_MODE setting determines the linkage mode for the PLUMED
+library. The allowed values for this flag are "static" (default),
+"shared", or "runtime". For a discussion of PLUMED linkage modes,
+please see above. When DOWNLOAD_PLUMED is enabled the static linkage
+mode is recommended.
[Traditional make]:
-Before installing the USER-PLUMED package, first the PLUMED library
-needs to be configured so that LAMMPS can find the right settings when
-compiling and linking the LAMMPS executable itself. You can either
-download and build PLUMED inside the LAMMPS plumed library folder or use
-a previously installed PLUMED library and point LAMMPS to its
-location. You also have to choose the linkage mode: "static" (default),
-"shared" or "runtime". For a discussion of PLUMED linkage modes, please
-see above.
+PLUMED needs to be installed before the USER-PLUMED package is installed
+so that LAMMPS can find the right settings when compiling and linking
+the LAMMPS executable. You can either download and build PLUMED inside
+the LAMMPS plumed library folder or use a previously installed PLUMED
+library and point LAMMPS to its location. You also have to choose the
+linkage mode: "static" (default), "shared" or "runtime". For a
+discussion of PLUMED linkage modes, please see above.
Download/compilation/configuration of the plumed library can be done
from the src folder through the following make args:
@@ -799,11 +810,11 @@ make lib-plumed args="-p /usr/local -m shared" # use existing PLUMED installati
:pre
Note that 2 symbolic (soft) links, "includelink" and "liblink" are
-created in lib/plumed to point into the location of the PLUMED build to
-use and also a new file lib/plumed/Makefile.lammps is created with
-settings suitable for LAMMPS to compile and link PLUMED in the desired
-linkage mode. After this step is completed, you can install the
-USER-PLUMED package and compile LAMMPS in the usual manner:
+created in lib/plumed that point to the location of the PLUMED build to
+use. A new file lib/plumed/Makefile.lammps is also created with settings
+suitable for LAMMPS to compile and link PLUMED using the desired linkage
+mode. After this step is completed, you can install the USER-PLUMED
+package and compile LAMMPS in the usual manner:
make yes-user-plumed
make machine :pre
diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt
index d6202f684a..bbbc11a1ba 100644
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@@ -1,7 +1,7 @@
LAMMPS Users Manual
-
+
@@ -21,7 +21,7 @@
:line
LAMMPS Documentation :c,h1
-27 Nov 2018 version :c,h2
+12 Dec 2018 version :c,h2
"What is a LAMMPS version?"_Manual_version.html
diff --git a/doc/src/Tools.txt b/doc/src/Tools.txt
index d2e53d8b77..9204ae992a 100644
--- a/doc/src/Tools.txt
+++ b/doc/src/Tools.txt
@@ -485,7 +485,7 @@ README for more info on Pizza.py and how to use these scripts.
reax tool :h4,link(reax_tool)
-The reax sub-directory contains stand-alond codes that can
+The reax sub-directory contains stand-alone codes that can
post-process the output of the "fix reax/bonds"_fix_reax_bonds.html
command from a LAMMPS simulation using "ReaxFF"_pair_reax.html. See
the README.txt file for more info.
diff --git a/doc/src/dump_modify.txt b/doc/src/dump_modify.txt
index 464caf714f..a600e04aa5 100644
--- a/doc/src/dump_modify.txt
+++ b/doc/src/dump_modify.txt
@@ -461,10 +461,10 @@ last snapshot. This can be accomplished with something the following
commands:
variable Dhop equal 0.6
-variable check atom "c_dsp[4] > v_Dhop"
+variable check atom "c_dsp\[4\] > v_Dhop"
compute dsp all displace/atom refresh check
dump 1 all custom 20 tmp.dump id type x y z
-dump_modify 1 append yes thresh c_dsp[4] > ${Dhop} refresh c_dsp :pre
+dump_modify 1 append yes thresh c_dsp\[4\] > $\{Dhop\} refresh c_dsp :pre
The "compute displace/atom"_compute_displace_atom.html command
calculates the displacement of each atom from its reference position.
diff --git a/doc/src/fix_plumed.txt b/doc/src/fix_plumed.txt
index 30e8b2766c..97b3150a0b 100644
--- a/doc/src/fix_plumed.txt
+++ b/doc/src/fix_plumed.txt
@@ -32,11 +32,10 @@ enhance the sampling of phase space.
The documentation included here only describes the fix plumed command
itself. This command is LAMMPS specific, whereas most of the
-functionality implemented in PLUMED, however, will work with a range of
-MD codes, and when PLUMED is used as a stand alone code for analysis.
-The full "documentation for PLUMED"_plumeddocs is available online and
-included in the PLUMED source code. The PLUMED library development is
-hosted at
+functionality implemented in PLUMED will work with a range of MD codes,
+and when PLUMED is used as a stand alone code for analysis. The full
+"documentation for PLUMED"_plumeddocs is available online and included
+in the PLUMED source code. The PLUMED library development is hosted at
"https://github.com/plumed/plumed2"_https://github.com/plumed/plumed2
A detailed discussion of the code can be found in "(PLUMED)"_#PLUMED.
@@ -54,11 +53,12 @@ have been set.
The {group-ID} entry is ignored. LAMMPS will always pass all the atoms
to PLUMED and there can only be one instance of the plumed fix at a
-time. The plumed fix communicates the minimum amount of information
-required and the PLUMED supports multiple, completely independent
-collective variables, multiple independent biases and multiple
-independent forms of analysis. There is thus really no restriction in
-functionality by only allowing only one plumed fix in the LAMMPS input.
+time. The way the plumed fix is implemented ensures that the minimum
+amount of information required is communicated. Furthermore, PLUMED
+supports multiple, completely independent collective variables, multiple
+independent biases and multiple independent forms of analysis. There is
+thus really no restriction in functionality by only allowing only one
+plumed fix in the LAMMPS input.
The {plumedfile} keyword allows the user to specify the name of the
PLUMED input file. Instructions as to what should be included in a
diff --git a/doc/src/fix_rigid_meso.txt b/doc/src/fix_rigid_meso.txt
index d86d359f1d..0819fdb2fb 100644
--- a/doc/src/fix_rigid_meso.txt
+++ b/doc/src/fix_rigid_meso.txt
@@ -160,7 +160,7 @@ unaffected by interactions with other particles. Note that if you
expect a rigid body not to move or rotate by using these keywords, you
must insure its initial center-of-mass translational or angular
velocity is 0.0. Otherwise the initial translational or angular
-momentum the body has will persist.
+momentum, the body has, will persist.
An xflag, yflag, or zflag set to {off} means turn off the component of
force or torque in that dimension. A setting of {on} means turn on
@@ -287,9 +287,10 @@ bodies. The number of columns is 28. Thus for each rigid body, 28
values are stored: the xyz coords of the center of mass (COM), the xyz
components of the COM velocity, the xyz components of the force acting
on the COM, the components of the 4-vector quaternion representing the
-orientation of the rigid body, the xyz components of the angular momentum
+orientation of the rigid body, the xyz components of the angular velocity
of the body around its COM, the xyz components of the torque acting on the
-COM, the 3 principal components of the moment of inertia and the xyz image
+COM, the 3 principal components of the moment of inertia, the xyz components
+of the angular momentum of the body around its COM, and the xyz image
flags of the COM.
The center of mass (COM) for each body is similar to unwrapped
diff --git a/doc/src/fix_tune_kspace.txt b/doc/src/fix_tune_kspace.txt
index c398bf9157..f5173b4cae 100644
--- a/doc/src/fix_tune_kspace.txt
+++ b/doc/src/fix_tune_kspace.txt
@@ -86,6 +86,9 @@ package"_Build_package.html doc page for more info.
Do not set "neigh_modify once yes" or else this fix will never be
called. Reneighboring is required.
+This fix is not compatible with a hybrid pair style, long-range dispersion,
+TIP4P water support, or long-range point dipole support.
+
[Related commands:]
"kspace_style"_kspace_style.html, "boundary"_boundary.html
diff --git a/doc/src/kspace_style.txt b/doc/src/kspace_style.txt
index d676beff16..049c3aa558 100644
--- a/doc/src/kspace_style.txt
+++ b/doc/src/kspace_style.txt
@@ -58,7 +58,7 @@ style = {none} or {ewald} or {ewald/disp} or {ewald/omp} or {pppm} or {pppm/cg}
accuracy = desired relative error in forces
smallq = cutoff for charges to be considered (optional) (charge units)
{scafacos} values = method accuracy
- method = fmm or p2nfft or ewald or direct
+ method = fmm or p2nfft or p3m or ewald or direct
accuracy = desired relative error in forces :pre
:ule
@@ -392,6 +392,8 @@ the same bond/angle/dihedral are weighted by the
"special_bonds"_special_bonds.html command. Likewise it does not
support the "TIP4P water style" where a fictitious charge site is
introduced in each water molecule.
+Finally, the methods {p3m} and {ewald} do not support computing the
+virial, so this contribution is not included.
[Related commands:]
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index de60206304..08e106f6d7 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -63,7 +63,6 @@ aliceblue
allocaters
allosws
AlO
-alond
Alonso
amap
Amatrix
diff --git a/examples/USER/awpmd/in.h_atom b/examples/USER/awpmd/in.h_atom
index 6eb78ba4c2..60b7a07da4 100644
--- a/examples/USER/awpmd/in.h_atom
+++ b/examples/USER/awpmd/in.h_atom
@@ -1,5 +1,4 @@
variable sname index h_atom
-log ${sname}.spe.log
units real
newton on
@@ -37,4 +36,4 @@ variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
thermo 1
thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press
-run 0
+run 10
diff --git a/examples/USER/awpmd/in.h_molecule b/examples/USER/awpmd/in.h_molecule
index 78df85d185..2f02aa7038 100644
--- a/examples/USER/awpmd/in.h_molecule
+++ b/examples/USER/awpmd/in.h_molecule
@@ -1,5 +1,4 @@
variable sname index h_molecule
-log ${sname}.spe.log
units real
newton on
@@ -37,4 +36,4 @@ variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
thermo 1
thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press
-run 0
+run 10
diff --git a/examples/USER/awpmd/log.27Nov18.h_atom.g++.1 b/examples/USER/awpmd/log.27Nov18.h_atom.g++.1
new file mode 100644
index 0000000000..2ee048f3c9
--- /dev/null
+++ b/examples/USER/awpmd/log.27Nov18.h_atom.g++.1
@@ -0,0 +1,100 @@
+LAMMPS (27 Nov 2018)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+ using 1 OpenMP thread(s) per MPI task
+variable sname index h_atom
+
+units real
+newton on
+boundary p p p
+processors 1 * *
+
+
+atom_style wavepacket
+
+read_data data.${sname}
+read_data data.h_atom
+ orthogonal box = (-0.529177 -0.529177 -0.529177) to (0.529177 0.529177 0.529177)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 2 atoms
+
+#neighbor 2.0 nsq
+
+pair_style awpmd/cut -1. hartree ermscale 0.99 free flex_press
+pair_coeff * *
+
+
+
+timestep 0.001
+
+fix 1 all nve/awpmd
+
+comm_modify vel yes
+
+compute energies all pair awpmd/cut
+variable eke equal c_energies[1]
+variable epauli equal c_energies[2]
+variable estatics equal c_energies[3]
+variable errestrain equal c_energies[4]
+
+compute peratom all stress/atom NULL
+compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
+variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
+
+thermo 1
+thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press
+
+run 10
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 2.52918
+ ghost atom cutoff = 2.52918
+ binsize = 1.26459, bins = 1 1 1
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair awpmd/cut, perpetual
+ attributes: half, newton off
+ pair build: half/bin/newtoff
+ stencil: half/bin/3d/newtoff
+ bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:933)
+Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes
+Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press
+ 0 -266.3192 -266.3192 0 266.32732 0 -532.64652 0 0 156.59865 -0
+ 1 -266.3192 -266.3192 0 266.32746 0 -532.64666 0 0 159.30733 -0
+ 2 -266.3192 -266.3192 1.7273458e-17 266.32797 0 -532.64718 0 5.7948873e-15 169.14686 6.6606909e-13
+ 3 -266.3192 -266.3192 4.6899813e-15 266.32927 0 -532.64847 0 1.5733915e-12 194.06892 1.8084691e-10
+ 4 -266.3192 -266.3192 1.4824973e-13 266.33199 0 -532.6512 0 4.9734712e-11 246.65762 5.7165485e-09
+ 5 -266.3192 -266.3192 1.9298888e-12 266.33712 0 -532.65632 0 6.4743771e-10 345.53056 7.441702e-08
+ 6 -266.3192 -266.3192 1.5343223e-11 266.34601 0 -532.66521 0 5.1473332e-09 516.91949 5.9163869e-07
+ 7 -266.3192 -266.3192 8.8661674e-11 266.36051 0 -532.6797 0 2.9744154e-08 796.4357 3.4188175e-06
+ 8 -266.31919 -266.31919 4.0865149e-10 266.38304 0 -532.70223 0 1.3709411e-07 1231.0302 1.5757709e-05
+ 9 -266.31918 -266.31918 1.5889509e-09 266.41674 0 -532.73592 0 5.3306012e-07 1881.1652 6.1270366e-05
+ 10 -266.31916 -266.31916 5.4070747e-09 266.46554 0 -532.7847 0 1.8139615e-06 2823.2238 0.00020849822
+Loop time of 0.000725031 on 1 procs for 10 steps with 2 atoms
+
+Performance: 1.192 ns/day, 20.140 hours/ns, 13792.516 timesteps/s
+99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 42.55
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 16.61
+Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 38.67
+Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.85
+Other | | 9.537e-06 | | | 1.32
+
+Nlocal: 2 ave 2 max 2 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 248 ave 248 max 248 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 225 ave 225 max 225 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 225
+Ave neighs/atom = 112.5
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/USER/awpmd/log.27Nov18.h_atom.g++.4 b/examples/USER/awpmd/log.27Nov18.h_atom.g++.4
new file mode 100644
index 0000000000..2ab2177279
--- /dev/null
+++ b/examples/USER/awpmd/log.27Nov18.h_atom.g++.4
@@ -0,0 +1,100 @@
+LAMMPS (27 Nov 2018)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+ using 1 OpenMP thread(s) per MPI task
+variable sname index h_atom
+
+units real
+newton on
+boundary p p p
+processors 1 * *
+
+
+atom_style wavepacket
+
+read_data data.${sname}
+read_data data.h_atom
+ orthogonal box = (-0.529177 -0.529177 -0.529177) to (0.529177 0.529177 0.529177)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 2 atoms
+
+#neighbor 2.0 nsq
+
+pair_style awpmd/cut -1. hartree ermscale 0.99 free flex_press
+pair_coeff * *
+
+
+
+timestep 0.001
+
+fix 1 all nve/awpmd
+
+comm_modify vel yes
+
+compute energies all pair awpmd/cut
+variable eke equal c_energies[1]
+variable epauli equal c_energies[2]
+variable estatics equal c_energies[3]
+variable errestrain equal c_energies[4]
+
+compute peratom all stress/atom NULL
+compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
+variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
+
+thermo 1
+thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press
+
+run 10
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 2.52918
+ ghost atom cutoff = 2.52918
+ binsize = 1.26459, bins = 1 1 1
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair awpmd/cut, perpetual
+ attributes: half, newton off
+ pair build: half/bin/newtoff
+ stencil: half/bin/3d/newtoff
+ bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:933)
+Per MPI rank memory allocation (min/avg/max) = 5.391 | 5.391 | 5.391 Mbytes
+Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press
+ 0 -266.3192 -266.3192 0 266.32732 0 -532.64652 0 0 156.59865 -0
+ 1 -266.3192 -266.3192 0 266.32789 0 -532.64709 0 0 167.49891 -0
+ 2 -266.3192 -266.3192 1.219316e-15 266.3314 0 -532.6506 0 4.0905525e-13 235.2267 4.7017146e-11
+ 3 -266.3192 -266.3192 8.3179871e-14 266.34548 0 -532.66468 0 2.7905123e-11 506.68594 3.2074377e-09
+ 4 -266.3192 -266.3192 4.4091748e-12 266.39036 0 -532.70955 0 1.4791868e-09 1372.0565 1.7001894e-07
+ 5 -266.31916 -266.31916 9.8904198e-11 266.51357 0 -532.83273 0 3.3180309e-08 3748.6725 3.8137718e-06
+ 6 -266.31893 -266.31893 1.3132578e-09 266.81733 0 -533.13626 0 4.4057077e-07 9611.8807 5.0639565e-05
+ 7 -266.31762 -266.31762 1.2317167e-08 267.50719 0 -533.82481 0 4.1321544e-06 22950.26 0.00047495321
+ 8 -266.31123 -266.31123 9.0048883e-08 268.97689 0 -535.28812 0 3.0209534e-05 51470.197 0.0034723086
+ 9 -266.28324 -266.28324 5.4612621e-07 271.95757 0 -538.24082 0 0.00018321403 109735.25 0.02105877
+ 10 -266.17113 -266.17114 2.8729529e-06 277.79384 0 -543.96498 0 0.00096381615 225424.02 0.11078182
+Loop time of 0.00176561 on 4 procs for 10 steps with 2 atoms
+
+Performance: 0.489 ns/day, 49.045 hours/ns, 5663.769 timesteps/s
+87.0% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 6.3419e-05 | 0.00012642 | 0.00030923 | 0.0 | 7.16
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.00073171 | 0.00086534 | 0.001025 | 0.0 | 49.01
+Output | 0.00063562 | 0.00075388 | 0.00094962 | 0.0 | 42.70
+Modify | 3.8147e-06 | 4.4703e-06 | 6.1989e-06 | 0.0 | 0.25
+Other | | 1.55e-05 | | | 0.88
+
+Nlocal: 0.5 ave 2 max 0 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 249.5 ave 250 max 248 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 56.25 ave 225 max 0 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 225
+Ave neighs/atom = 112.5
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/USER/awpmd/log.27Nov18.h_molecule.g++.1 b/examples/USER/awpmd/log.27Nov18.h_molecule.g++.1
new file mode 100644
index 0000000000..a4c201abf2
--- /dev/null
+++ b/examples/USER/awpmd/log.27Nov18.h_molecule.g++.1
@@ -0,0 +1,100 @@
+LAMMPS (27 Nov 2018)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+ using 1 OpenMP thread(s) per MPI task
+variable sname index h_molecule
+
+units real
+newton on
+boundary p p p
+processors 1 * *
+
+
+atom_style wavepacket
+
+read_data data.${sname}
+read_data data.h_molecule
+ orthogonal box = (-0.529177 -0.529177 -0.529177) to (0.529177 0.529177 0.529177)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 4 atoms
+
+#neighbor 2.0 nsq
+
+pair_style awpmd/cut -1. hartree ermscale 0.99 free flex_press
+pair_coeff * *
+
+
+
+timestep 0.001
+
+fix 1 all nve/awpmd
+
+comm_modify vel yes
+
+compute energies all pair awpmd/cut
+variable eke equal c_energies[1]
+variable epauli equal c_energies[2]
+variable estatics equal c_energies[3]
+variable errestrain equal c_energies[4]
+
+compute peratom all stress/atom NULL
+compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
+variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
+
+thermo 1
+thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press
+
+run 10
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 2.52918
+ ghost atom cutoff = 2.52918
+ binsize = 1.26459, bins = 1 1 1
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair awpmd/cut, perpetual
+ attributes: half, newton off
+ pair build: half/bin/newtoff
+ stencil: half/bin/3d/newtoff
+ bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:933)
+Per MPI rank memory allocation (min/avg/max) = 5.142 | 5.142 | 5.142 Mbytes
+Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press
+ 0 30358.159 30358.159 0 39537.73 -1.5916157e-12 -9179.5713 0 0 1.3475994e+09 -0
+ 1 30360.49 30360.489 0.0009272222 39540.081 2.0463631e-12 -9179.5926 0 0.10368794 1.3476061e+09 35.753932
+ 2 67447.779 67447.776 0.00370884 80547.07 -1.1368684e-12 -13099.294 0 0.41474633 2.8529839e+09 143.01385
+ 3 3713046.5 3713046.5 0.0041850026 3803060.3 -1.29603e-10 -90013.788 0 0.46799388 1.4486958e+11 161.3748
+ 4 2445632.1 2445620 12.171486 2452194.4 -9.777068e-11 -6574.4062 0 1361.0937 -6.5572589e+08 469335.68
+ 5 2434860.1 2434845.9 14.215419 2433638.8 -1.0663825e-10 1207.1541 0 1589.6595 -359380.29 548150.31
+ 6 2444984.1 2444969.8 14.215428 2451100 5.1841198e-11 -6130.1373 0 1589.6605 -5.6327282e+08 548150.63
+ 7 2436128.7 2436110.9 17.793789 2434903.7 2.0190782e-10 1207.154 0 1989.8158 -221406.77 686133.18
+ 8 2444786.5 2444768.7 17.793798 2450583.8 -1.1027623e-10 -5815.0651 0 1989.8169 -5.0227031e+08 686133.54
+ 9 2437198.9 2437175.9 22.942086 2435968.8 2.2600943e-10 1207.1538 0 2565.5315 -22903.736 884652.88
+ 10 2444787.1 2444764.2 22.942097 2450333.1 -3.1832315e-11 -5568.9214 0 2565.5327 -4.5741803e+08 884653.3
+Loop time of 0.00158453 on 1 procs for 10 steps with 4 atoms
+
+Performance: 0.545 ns/day, 44.015 hours/ns, 6311.020 timesteps/s
+85.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 56.09
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 19.79
+Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 22.86
+Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.38
+Other | | 1.407e-05 | | | 0.89
+
+Nlocal: 4 ave 4 max 4 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 596 ave 596 max 596 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 966 ave 966 max 966 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 966
+Ave neighs/atom = 241.5
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/USER/awpmd/log.27Nov18.h_molecule.g++.4 b/examples/USER/awpmd/log.27Nov18.h_molecule.g++.4
new file mode 100644
index 0000000000..39531640e1
--- /dev/null
+++ b/examples/USER/awpmd/log.27Nov18.h_molecule.g++.4
@@ -0,0 +1,100 @@
+LAMMPS (27 Nov 2018)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+ using 1 OpenMP thread(s) per MPI task
+variable sname index h_molecule
+
+units real
+newton on
+boundary p p p
+processors 1 * *
+
+
+atom_style wavepacket
+
+read_data data.${sname}
+read_data data.h_molecule
+ orthogonal box = (-0.529177 -0.529177 -0.529177) to (0.529177 0.529177 0.529177)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 4 atoms
+
+#neighbor 2.0 nsq
+
+pair_style awpmd/cut -1. hartree ermscale 0.99 free flex_press
+pair_coeff * *
+
+
+
+timestep 0.001
+
+fix 1 all nve/awpmd
+
+comm_modify vel yes
+
+compute energies all pair awpmd/cut
+variable eke equal c_energies[1]
+variable epauli equal c_energies[2]
+variable estatics equal c_energies[3]
+variable errestrain equal c_energies[4]
+
+compute peratom all stress/atom NULL
+compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
+variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
+
+thermo 1
+thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press
+
+run 10
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 2.52918
+ ghost atom cutoff = 2.52918
+ binsize = 1.26459, bins = 1 1 1
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair awpmd/cut, perpetual
+ attributes: half, newton off
+ pair build: half/bin/newtoff
+ stencil: half/bin/3d/newtoff
+ bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:933)
+Per MPI rank memory allocation (min/avg/max) = 5.172 | 5.234 | 5.422 Mbytes
+Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press
+ 0 30358.159 30358.159 0 39537.73 -1.5916157e-12 -9179.5713 0 0 1.3475994e+09 -0
+ 1 30360.982 30360.981 0.0009272222 39540.638 -1.1368684e-12 -9179.6571 0 0.10368794 1.3476263e+09 35.753932
+ 2 67459.392 67459.388 0.0037086548 80559.71 6.5938366e-12 -13100.322 0 0.41472561 2.8534514e+09 143.0067
+ 3 3732209.2 3732209.2 0.0041861902 3822452.2 -3.1604941e-11 -90242.984 0 0.46812669 1.4561246e+11 161.42059
+ 4 2482974.7 2482961.9 12.860712 2489531.2 -2.2896529e-10 -6569.2968 0 1438.1675 -6.5458119e+08 495912.44
+ 5 2472238.2 2472223.2 14.933049 2471015.7 -1.6120794e-10 1207.5188 0 1669.9095 -324992.65 575822.3
+ 6 2482233.1 2482218.1 14.933057 2488321.7 -2.0691004e-11 -6103.5677 0 1669.9104 -5.5786438e+08 575822.62
+ 7 2473498.5 2473479.8 18.61401 2472272.3 1.459739e-10 1207.5167 0 2081.5382 -183348.11 717761.12
+ 8 2481621.3 2481602.6 18.614019 2487299.1 7.0258466e-11 -5696.4589 0 2081.5393 -4.7962801e+08 717761.48
+ 9 2474506.2 2474482.2 24.021181 2473274.7 2.1395863e-10 1207.508 0 2686.2029 24318.554 926263.07
+ 10 2480376.3 2480352.2 24.021192 2485505 -8.5719876e-11 -5152.7478 0 2686.2041 -3.8355089e+08 926263.48
+Loop time of 0.00267726 on 4 procs for 10 steps with 4 atoms
+
+Performance: 0.323 ns/day, 74.368 hours/ns, 3735.160 timesteps/s
+91.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.00011826 | 0.00027376 | 0.00073862 | 0.0 | 10.23
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.00080514 | 0.0011864 | 0.001574 | 0.9 | 44.31
+Output | 0.00094914 | 0.0011944 | 0.0017326 | 0.9 | 44.61
+Modify | 3.3379e-06 | 4.4703e-06 | 6.1989e-06 | 0.0 | 0.17
+Other | | 1.824e-05 | | | 0.68
+
+Nlocal: 1 ave 4 max 0 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 599 ave 600 max 596 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 241.5 ave 966 max 0 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 966
+Ave neighs/atom = 241.5
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/USER/bocs/log.20Apr18.methanol.g++.1 b/examples/USER/bocs/log.27Nov18.methanol.g++.1
similarity index 60%
rename from examples/USER/bocs/log.20Apr18.methanol.g++.1
rename to examples/USER/bocs/log.27Nov18.methanol.g++.1
index a94bd959c8..21bbc0c823 100644
--- a/examples/USER/bocs/log.20Apr18.methanol.g++.1
+++ b/examples/USER/bocs/log.27Nov18.methanol.g++.1
@@ -1,5 +1,4 @@
-LAMMPS (20 Apr 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
+LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
units real
dimension 3
@@ -21,7 +20,7 @@ pair_style table spline 15000
pair_coeff 1 1 lammps_nb_MET-MET.table nb_METMET 12.0
WARNING: 78 of 2500 force values in table are inconsistent with -dE/dr.
- Should only be flagged at inflection points (../pair_table.cpp:481)
+ Should only be flagged at inflection points (src/pair_table.cpp:481)
neigh_modify delay 0 every 1 check yes one 10000
neighbor 12.0 bin
@@ -90,54 +89,54 @@ Neighbor list info ...
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step Temp PotEng TotEng Press Volume
0 300 1061.5961 1926.3291 107.006 66250.679
- 500 314.54728 1034.1091 1940.7738 194.42689 65660.282
- 1000 301.41603 1030.7027 1899.5173 -91.966709 66262.543
- 1500 298.8308 1014.8276 1876.1905 -80.178606 67053.605
- 2000 294.78476 1046.8207 1896.521 50.592942 66316.735
- 2500 301.18564 1033.9214 1902.0719 40.48255 66607.667
- 3000 301.06632 1022.0381 1889.8447 47.582344 66341.947
- 3500 297.98361 989.80983 1848.7307 -204.69879 67462.078
- 4000 299.03493 1034.6571 1896.6083 89.188888 66457.385
- 4500 306.03351 985.4121 1867.5363 -51.102407 67519.446
- 5000 305.6903 1013.8613 1894.9963 -141.13704 67240.467
- 5500 292.23444 1029.5558 1871.905 20.764579 66683.876
- 6000 287.87735 1017.7325 1847.5226 -35.288049 66630.031
- 6500 305.26461 960.08118 1839.9891 -352.42596 67612.317
- 7000 300.34449 1055.0664 1920.7923 22.04027 66187.27
- 7500 305.48612 1038.6651 1919.2115 17.807254 66324.168
- 8000 316.03232 1034.6809 1945.6262 27.482857 66502.198
- 8500 294.28636 1038.8213 1887.085 -72.840559 66851.661
- 9000 316.69029 1065.7481 1978.5899 245.61677 65678.385
- 9500 297.46127 1034.5547 1891.97 54.23428 66892.627
- 10000 301.24799 1036.5432 1904.8735 7.7134029 66150.506
-Loop time of 34.426 on 1 procs for 10000 steps with 968 atoms
+ 500 314.70267 1036.3305 1943.4431 205.83301 65603.85
+ 1000 304.99804 1034.15 1913.2896 -79.521176 66268.87
+ 1500 305.2621 996.9303 1876.831 -97.93992 67090.442
+ 2000 311.29317 1083.9171 1981.2021 119.28085 65589.674
+ 2500 305.51905 1051.59 1932.2314 -34.076658 66487.327
+ 3000 291.76224 1053.524 1894.5121 45.522865 65879.535
+ 3500 297.65795 1017.1028 1875.085 -79.41965 67185.19
+ 4000 285.98779 1042.3622 1866.7058 88.549172 66357.051
+ 4500 295.35 1071.4505 1922.7801 -16.75965 65378.949
+ 5000 293.20958 1009.9943 1855.1543 -270.58058 67555.38
+ 5500 292.40422 1085.3901 1928.2287 161.88502 65677.644
+ 6000 318.79663 1012.4832 1931.3964 -65.692451 67458.05
+ 6500 308.03807 1046.1413 1934.0436 249.70237 66052.045
+ 7000 289.33716 1037.9657 1871.9636 47.662734 66782.578
+ 7500 297.3092 1032.356 1889.3329 -24.049617 66129.95
+ 8000 298.27827 1044.118 1903.8882 -26.61809 66720.381
+ 8500 299.52706 1026.7068 1890.0766 -128.14995 67695.559
+ 9000 304.67694 1018.2095 1896.4236 -61.360724 65942.4
+ 9500 293.81117 1019.2221 1866.1162 -47.726496 66843.848
+ 10000 309.9256 1043.5321 1936.875 -103.81403 66222.21
+Loop time of 42.5056 on 1 procs for 10000 steps with 968 atoms
-Performance: 25.097 ns/day, 0.956 hours/ns, 290.478 timesteps/s
+Performance: 20.327 ns/day, 1.181 hours/ns, 235.263 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 33.324 | 33.324 | 33.324 | 0.0 | 96.80
-Neigh | 0.12198 | 0.12198 | 0.12198 | 0.0 | 0.35
-Comm | 0.42865 | 0.42865 | 0.42865 | 0.0 | 1.25
-Output | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.00
-Modify | 0.42553 | 0.42553 | 0.42553 | 0.0 | 1.24
-Other | | 0.1252 | | | 0.36
+Pair | 40.972 | 40.972 | 40.972 | 0.0 | 96.39
+Neigh | 0.18576 | 0.18576 | 0.18576 | 0.0 | 0.44
+Comm | 0.71338 | 0.71338 | 0.71338 | 0.0 | 1.68
+Output | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.00
+Modify | 0.52926 | 0.52926 | 0.52926 | 0.0 | 1.25
+Other | | 0.1042 | | | 0.25
Nlocal: 968 ave 968 max 968 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 9112 ave 9112 max 9112 min
+Nghost: 9215 ave 9215 max 9215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 404392 ave 404392 max 404392 min
+Neighs: 411837 ave 411837 max 411837 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Total # of neighbors = 404392
-Ave neighs/atom = 417.76
+Total # of neighbors = 411837
+Ave neighs/atom = 425.451
Neighbor list builds = 13
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
-Total wall time: 0:00:34
+Total wall time: 0:00:42
diff --git a/examples/USER/bocs/log.20Apr18.methanol.g++.4 b/examples/USER/bocs/log.27Nov18.methanol.g++.4
similarity index 57%
rename from examples/USER/bocs/log.20Apr18.methanol.g++.4
rename to examples/USER/bocs/log.27Nov18.methanol.g++.4
index cf5891f97c..7dcf61d32c 100644
--- a/examples/USER/bocs/log.20Apr18.methanol.g++.4
+++ b/examples/USER/bocs/log.27Nov18.methanol.g++.4
@@ -1,5 +1,4 @@
-LAMMPS (20 Apr 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
+LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
units real
dimension 3
@@ -21,7 +20,7 @@ pair_style table spline 15000
pair_coeff 1 1 lammps_nb_MET-MET.table nb_METMET 12.0
WARNING: 78 of 2500 force values in table are inconsistent with -dE/dr.
- Should only be flagged at inflection points (../pair_table.cpp:481)
+ Should only be flagged at inflection points (src/pair_table.cpp:481)
neigh_modify delay 0 every 1 check yes one 10000
neighbor 12.0 bin
@@ -90,54 +89,54 @@ Neighbor list info ...
Per MPI rank memory allocation (min/avg/max) = 3.37 | 3.37 | 3.371 Mbytes
Step Temp PotEng TotEng Press Volume
0 300 1061.5961 1926.3291 107.006 66250.679
- 500 314.54728 1034.1091 1940.7738 194.42689 65660.282
- 1000 301.41603 1030.7027 1899.5173 -91.966709 66262.543
- 1500 298.8308 1014.8276 1876.1905 -80.178606 67053.605
- 2000 294.78476 1046.8207 1896.521 50.592942 66316.735
- 2500 301.18564 1033.9214 1902.0719 40.482557 66607.667
- 3000 301.06631 1022.0381 1889.8447 47.582403 66341.947
- 3500 297.98353 989.81011 1848.7308 -204.69823 67462.076
- 4000 299.03465 1034.6603 1896.6108 89.196235 66457.338
- 4500 306.04532 985.37017 1867.5285 -51.094929 67519.735
- 5000 304.72903 1014.9543 1893.3184 -127.04402 67238.517
- 5500 292.52622 1025.6599 1868.8502 -19.753932 66716.551
- 6000 296.82719 1031.5184 1887.1059 -1.2609328 66368.611
- 6500 298.63312 1018.4299 1879.2229 -24.75835 66524.898
- 7000 303.25389 1005.9283 1880.0404 -96.273504 67349.674
- 7500 292.45089 1068.2863 1911.2595 103.23295 65778.08
- 8000 301.22765 1040.6294 1908.9011 -0.83635353 66831.038
- 8500 300.19765 1047.5856 1912.8883 -31.582343 66316.305
- 9000 295.1108 1023.8234 1874.4635 -88.165532 67192.344
- 9500 302.1087 1003.6348 1874.4459 -18.707065 66369.361
- 10000 296.3083 1004.126 1858.2178 -28.293045 66862.576
-Loop time of 28.8053 on 4 procs for 10000 steps with 968 atoms
+ 500 314.70267 1036.3305 1943.4431 205.83301 65603.85
+ 1000 304.99804 1034.15 1913.2896 -79.521176 66268.87
+ 1500 305.2621 996.9303 1876.831 -97.93992 67090.442
+ 2000 311.29317 1083.9171 1981.2021 119.28085 65589.674
+ 2500 305.51905 1051.59 1932.2314 -34.076657 66487.327
+ 3000 291.76224 1053.524 1894.5121 45.522919 65879.535
+ 3500 297.65792 1017.1041 1875.0862 -79.411904 67185.183
+ 4000 285.99141 1042.379 1866.733 88.735986 66356.756
+ 4500 295.34218 1071.2977 1922.6048 -17.479073 65381.597
+ 5000 292.47 1012.3769 1855.405 -255.07433 67527.215
+ 5500 294.04431 1080.4547 1928.0208 192.6588 65811.742
+ 6000 300.45893 986.16669 1852.2225 -167.3405 67858.175
+ 6500 305.59738 1022.5276 1903.3947 -116.41298 66612.704
+ 7000 312.11968 1032.7392 1932.4065 152.17956 66016.299
+ 7500 306.80585 1032.1157 1916.4662 51.07705 66875.727
+ 8000 292.30957 1048.9003 1891.4661 61.280503 65894.103
+ 8500 297.79592 1013.4061 1871.786 -133.01136 66842.574
+ 9000 290.36753 1043.7732 1880.7412 65.208248 66010.86
+ 9500 288.92211 1077.8835 1910.6851 46.291982 65674.639
+ 10000 311.51608 1015.3567 1913.2842 -146.49492 66882.692
+Loop time of 13.9823 on 4 procs for 10000 steps with 968 atoms
-Performance: 29.994 ns/day, 0.800 hours/ns, 347.159 timesteps/s
-95.2% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 61.792 ns/day, 0.388 hours/ns, 715.190 timesteps/s
+98.2% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 19.929 | 21.765 | 23.391 | 27.8 | 75.56
-Neigh | 0.067397 | 0.071231 | 0.077313 | 1.5 | 0.25
-Comm | 3.9226 | 5.5183 | 7.3214 | 53.7 | 19.16
-Output | 0.00069928 | 0.0016099 | 0.0043275 | 3.9 | 0.01
-Modify | 1.0874 | 1.1376 | 1.1888 | 4.2 | 3.95
-Other | | 0.3112 | | | 1.08
+Pair | 10.131 | 11.235 | 12.333 | 23.2 | 80.35
+Neigh | 0.044854 | 0.046303 | 0.047541 | 0.5 | 0.33
+Comm | 1.1939 | 2.2964 | 3.4087 | 51.7 | 16.42
+Output | 0.0004735 | 0.0032033 | 0.01137 | 8.3 | 0.02
+Modify | 0.30542 | 0.31846 | 0.32508 | 1.4 | 2.28
+Other | | 0.08323 | | | 0.60
-Nlocal: 242 ave 244 max 239 min
+Nlocal: 242 ave 248 max 232 min
Histogram: 1 0 0 0 0 0 1 0 1 1
-Nghost: 5718.5 ave 5736 max 5702 min
-Histogram: 1 0 0 0 1 1 0 0 0 1
-Neighs: 100703 ave 108064 max 93454 min
-Histogram: 1 0 0 1 0 0 1 0 0 1
+Nghost: 5845.75 ave 5877 max 5808 min
+Histogram: 1 0 0 0 1 0 0 1 0 1
+Neighs: 104313 ave 113860 max 95507 min
+Histogram: 1 1 0 0 0 0 0 1 0 1
-Total # of neighbors = 402813
-Ave neighs/atom = 416.129
-Neighbor list builds = 14
+Total # of neighbors = 417252
+Ave neighs/atom = 431.045
+Neighbor list builds = 13
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
-Total wall time: 0:00:28
+Total wall time: 0:00:14
diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/input.duplex1 b/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1
similarity index 99%
rename from examples/USER/cgdna/examples/oxDNA/duplex1/input.duplex1
rename to examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1
index af0f965336..6485312731 100644
--- a/examples/USER/cgdna/examples/oxDNA/duplex1/input.duplex1
+++ b/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1
@@ -72,6 +72,6 @@ fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${e
#dump_modify out sort id
#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le"
-run 1000000
+run 10000
#write_restart config.${number}.*
diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.1
deleted file mode 100644
index 3afed6b6ce..0000000000
--- a/examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.1
+++ /dev/null
@@ -1,1161 +0,0 @@
-LAMMPS (24 Mar 2017)
-variable number equal 1
-variable ofreq equal 1000
-variable efreq equal 1000
-
-units lj
-
-dimension 3
-
-newton off
-
-boundary p p p
-
-atom_style hybrid bond ellipsoid
-atom_modify sort 0 1.0
-
-# Pair interactions require lists of neighbours to be calculated
-neighbor 1.0 bin
-neigh_modify every 1 delay 0 check yes
-
-read_data data.duplex1
- orthogonal box = (-20 -20 -20) to (20 20 20)
- 1 by 1 by 1 MPI processor grid
- reading atoms ...
- 10 atoms
- reading velocities ...
- 10 velocities
- 10 ellipsoids
- scanning bonds ...
- 2 = max bonds/atom
- reading bonds ...
- 8 bonds
- 2 = max # of 1-2 neighbors
- 2 = max # of 1-3 neighbors
- 2 = max # of 1-4 neighbors
- 4 = max # of special neighbors
-
-set atom * mass 3.1575
- 10 settings made for mass
-
-group all type 1 4
-10 atoms in group all
-
-# oxDNA bond interactions - FENE backbone
-bond_style oxdna/fene
-bond_coeff * 2.0 0.25 0.7525
-
-# oxDNA pair interactions
-pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk
-pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
-pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
-pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
-pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65
-
-# NVE ensemble
-fix 1 all nve/dot
-#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
-#fix 1 all nve/asphere
-#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10
-
-timestep 1e-5
-
-#comm_style tiled
-#fix 3 all balance 10000 1.1 rcb
-
-#compute mol all chunk/atom molecule
-#compute mychunk all vcm/chunk mol
-#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
-
-#dump pos all xyz ${ofreq} traj.${number}.xyz
-
-#compute quat all property/atom quatw quati quatj quatk
-#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
-#dump_modify quat sort id
-#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le"
-
-compute erot all erotate/asphere
-compute ekin all ke
-compute epot all pe
-variable erot equal c_erot
-variable ekin equal c_ekin
-variable epot equal c_epot
-variable etot equal c_erot+c_ekin+c_epot
-fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-
-#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
-#dump_modify out sort id
-#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le"
-
-run 1000000
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 1.92828
- ghost atom cutoff = 1.92828
- binsize = 0.964142, bins = 42 42 42
- 5 neighbor lists, perpetual/occasional/extra = 5 0 0
- (1) pair oxdna/excv, perpetual
- attributes: half, newton off
- pair build: half/bin/newtoff
- stencil: half/bin/3d/newtoff
- bin: standard
- (2) pair oxdna/stk, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
- (3) pair oxdna/hbond, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
- (4) pair oxdna/xstk, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
- (5) pair oxdna/coaxstk, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
-Per MPI rank memory allocation (min/avg/max) = 2.859 | 2.859 | 2.859 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 0 -1.4711818 0.0069384985 -1.4642433 -6.2745089e-05
-1000 ekin = 0.00113448721737003 | erot = 0.00413455947734281 | epot = -14.6477022915193 | etot = -14.6424332448246
-2000 ekin = 0.00449927223902336 | erot = 0.0164446434455805 | epot = -14.6633771605337 | etot = -14.6424332448491
-3000 ekin = 0.00997964450841065 | erot = 0.0366523356056461 | epot = -14.6890652250033 | etot = -14.6424332448892
-4000 ekin = 0.0173888111295073 | erot = 0.0643039804300224 | epot = -14.7241260365031 | etot = -14.6424332449436
-5000 ekin = 0.0264744514136619 | erot = 0.0987844033142069 | epot = -14.7676920997383 | etot = -14.6424332450104
-6000 ekin = 0.0369277948556079 | erot = 0.139336571052566 | epot = -14.8186976109956 | etot = -14.6424332450875
-7000 ekin = 0.04839505571915 | erot = 0.185086295692081 | epot = -14.8759145965832 | etot = -14.642433245172
-8000 ekin = 0.0604909336920643 | erot = 0.235071307523532 | epot = -14.9379954864767 | etot = -14.6424332452611
-9000 ekin = 0.0728137406440561 | erot = 0.288273694501538 | epot = -15.003520680497 | etot = -14.6424332453514
-10000 ekin = 0.0849615563085878 | erot = 0.343654369293473 | epot = -15.0710491710418 | etot = -14.6424332454398
-11000 ekin = 0.0965486715045649 | erot = 0.400187932108223 | epot = -15.1391698491357 | etot = -14.6424332455229
-12000 ekin = 0.10722146628289 | erot = 0.456896095459165 | epot = -15.20655080734 | etot = -14.642433245598
-13000 ekin = 0.116672809719548 | erot = 0.512877765427643 | epot = -15.2719838208099 | etot = -14.6424332456627
-14000 ekin = 0.12465407373104 | erot = 0.567333962045116 | epot = -15.3344212814913 | etot = -14.6424332457151
-15000 ekin = 0.13098393968427 | erot = 0.619586028256667 | epot = -15.3930032136954 | etot = -14.6424332457544
-16000 ekin = 0.135553354544872 | erot = 0.669086028489761 | epot = -15.447072628815 | etot = -14.6424332457804
-17000 ekin = 0.138326263958247 | erot = 0.715418858085449 | epot = -15.4961783678372 | etot = -14.6424332457935
-18000 ekin = 0.139336096664052 | erot = 0.758296324627745 | epot = -15.5400656670872 | etot = -14.6424332457954
-19000 ekin = 0.138678360045177 | erot = 0.797544234275864 | epot = -15.5786558401088 | etot = -14.6424332457878
-20000 ekin = 0.136500074655373 | erot = 0.83308420441103 | epot = -15.6120175248394 | etot = -14.642433245773
-21000 ekin = 0.132987065285671 | erot = 0.864912408452581 | epot = -15.6403327194916 | etot = -14.6424332457533
-22000 ekin = 0.128350288213556 | erot = 0.893077649557994 | epot = -15.6638611835027 | etot = -14.6424332457311
-23000 ekin = 0.122812385135508 | erot = 0.917661024683964 | epot = -15.6829066555277 | etot = -14.6424332457083
-24000 ekin = 0.116595521408284 | erot = 0.938759014332096 | epot = -15.6977877814267 | etot = -14.6424332456863
-25000 ekin = 0.109911323474816 | erot = 0.956471207347236 | epot = -15.7088157764882 | etot = -14.6424332456662
-26000 ekin = 0.102953426207644 | erot = 0.970893163953198 | epot = -15.7162798358091 | etot = -14.6424332456483
-27000 ekin = 0.0958928250746637 | erot = 0.982114250194049 | epot = -15.7204403209013 | etot = -14.6424332456326
-28000 ekin = 0.0888759410950343 | erot = 0.990219731539835 | epot = -15.7215289182535 | etot = -14.6424332456186
-29000 ekin = 0.0820250748773376 | erot = 0.995296041202909 | epot = -15.719754361686 | etot = -14.6424332456058
-30000 ekin = 0.0754407616839748 | erot = 0.997437949320991 | epot = -15.7153119565981 | etot = -14.6424332455932
-31000 ekin = 0.0692054432610605 | erot = 0.996756332762285 | epot = -15.7083950216035 | etot = -14.6424332455802
-32000 ekin = 0.0633878377978472 | erot = 0.993385345349211 | epot = -15.699206428713 | etot = -14.6424332455659
-33000 ekin = 0.0580474070871663 | erot = 0.987487973309961 | epot = -15.6879686259471 | etot = -14.64243324555
-34000 ekin = 0.0532383791888181 | erot = 0.979259192921736 | epot = -15.6749308176426 | etot = -14.642433245532
-35000 ekin = 0.0490128758307997 | erot = 0.968926197407215 | epot = -15.66037231875 | etot = -14.642433245512
-36000 ekin = 0.0454228081410747 | erot = 0.95674540962595 | epot = -15.6446014632576 | etot = -14.6424332454906
-37000 ekin = 0.0425203357176436 | erot = 0.942996238000708 | epot = -15.6279498191869 | etot = -14.6424332454685
-38000 ekin = 0.0403568280949567 | erot = 0.92797176661665 | epot = -15.6107618401582 | etot = -14.6424332454466
-39000 ekin = 0.0389804214212708 | erot = 0.911966804110001 | epot = -15.5933804709572 | etot = -14.642433245426
-40000 ekin = 0.0384324238856422 | erot = 0.8952639595629 | epot = -15.5761296288567 | etot = -14.6424332454081
-41000 ekin = 0.0387429860408521 | erot = 0.878118672838247 | epot = -15.5592949042733 | etot = -14.6424332453942
-42000 ekin = 0.0399266053637504 | erot = 0.860744395135471 | epot = -15.5431042458848 | etot = -14.6424332453856
-43000 ekin = 0.0419781561011205 | erot = 0.843299365355946 | epot = -15.52771076684 | etot = -14.6424332453829
-44000 ekin = 0.0448701894086706 | erot = 0.825876603312506 | epot = -15.5131800381079 | etot = -14.6424332453867
-45000 ekin = 0.0485521857411509 | erot = 0.808498758184836 | epot = -15.4994841893228 | etot = -14.6424332453969
-46000 ekin = 0.0529522094031963 | erot = 0.791119212186772 | epot = -15.4865046670025 | etot = -14.6424332454125
-47000 ekin = 0.0579809824236739 | erot = 0.773630265882115 | epot = -15.4740444937379 | etot = -14.6424332454321
-48000 ekin = 0.063537784649307 | erot = 0.755878310836066 | epot = -15.4618493409392 | etot = -14.6424332454538
-49000 ekin = 0.0695169124457283 | erot = 0.737684732482629 | epot = -15.4496348904038 | etot = -14.6424332454754
-50000 ekin = 0.0758129058454745 | erot = 0.718870126218063 | epot = -15.4371162775588 | etot = -14.6424332454952
-51000 ekin = 0.082322663864191 | erot = 0.69927859951883 | epot = -15.4240345088949 | etot = -14.6424332455119
-52000 ekin = 0.0889431481334984 | erot = 0.67879880709845 | epot = -15.4101752007568 | etot = -14.6424332455248
-53000 ekin = 0.0955646689255781 | erot = 0.657379086769954 | epot = -15.3953770012299 | etot = -14.6424332455344
-54000 ekin = 0.102061477509349 | erot = 0.635035489168609 | epot = -15.3795302122192 | etot = -14.6424332455412
-55000 ekin = 0.108282960174 | erot = 0.611853171347129 | epot = -15.3625693770671 | etot = -14.6424332455459
-56000 ekin = 0.114049426281782 | erot = 0.58798294592476 | epot = -15.3444656177551 | etot = -14.6424332455485
-57000 ekin = 0.119155806186856 | erot = 0.563635255923989 | epot = -15.3252243076595 | etot = -14.6424332455486
-58000 ekin = 0.123384552305436 | erot = 0.539073355224011 | epot = -15.3048911530747 | etot = -14.6424332455453
-59000 ekin = 0.126526300954942 | erot = 0.514606324860975 | epot = -15.2835658713528 | etot = -14.6424332455369
-60000 ekin = 0.128404399836505 | erot = 0.490581338842491 | epot = -15.2614189842015 | etot = -14.6424332455225
-61000 ekin = 0.128898142362338 | erot = 0.46737389240369 | epot = -15.2387052802676 | etot = -14.6424332455016
-62000 ekin = 0.127959880290304 | erot = 0.445374820089083 | epot = -15.2157679458544 | etot = -14.642433245475
-63000 ekin = 0.125622870624957 | erot = 0.424973765390021 | epot = -15.1930298814589 | etot = -14.6424332454439
-64000 ekin = 0.121999044843205 | erot = 0.406539918574829 | epot = -15.1709722088285 | etot = -14.6424332454105
-65000 ekin = 0.117268056619305 | erot = 0.390401831022814 | epot = -15.1501031330194 | etot = -14.6424332453773
-66000 ekin = 0.111660385257246 | erot = 0.376828594080988 | epot = -15.1309222246848 | etot = -14.6424332453465
-67000 ekin = 0.105437746905138 | erot = 0.366014539812675 | epot = -15.1138855320384 | etot = -14.6424332453205
-68000 ekin = 0.0988737375607886 | erot = 0.3580690141562 | epot = -15.0993759970177 | etot = -14.6424332453007
-69000 ekin = 0.0922368286502271 | erot = 0.353011948772473 | epot = -15.0876820227105 | etot = -14.6424332452878
-70000 ekin = 0.085776901527448 | erot = 0.350775174164851 | epot = -15.0789853209745 | etot = -14.6424332452822
-71000 ekin = 0.0797156921642142 | erot = 0.351208844244805 | epot = -15.0733577816926 | etot = -14.6424332452835
-72000 ekin = 0.0742409440406418 | erot = 0.354092037745935 | epot = -15.0707662270776 | etot = -14.6424332452911
-73000 ekin = 0.0695037498701448 | erot = 0.359146526959505 | epot = -15.0710835221334 | etot = -14.6424332453038
-74000 ekin = 0.0656184497423043 | erot = 0.366052769876549 | epot = -15.0741044649392 | etot = -14.6424332453204
-75000 ekin = 0.0626644690389266 | erot = 0.374467290031506 | epot = -15.07956500441 | etot = -14.6424332453396
-76000 ekin = 0.0606895535086054 | erot = 0.384040683400738 | epot = -15.0871634822693 | etot = -14.64243324536
-77000 ekin = 0.0597139401235012 | erot = 0.394435495890075 | epot = -15.0965826813934 | etot = -14.6424332453798
-78000 ekin = 0.059735062986913 | erot = 0.405343151479082 | epot = -15.1075114598642 | etot = -14.6424332453982
-79000 ekin = 0.0607324264355555 | erot = 0.416499017639937 | epot = -15.1196646894892 | etot = -14.6424332454137
-80000 ekin = 0.06267229049498 | erot = 0.427694630236126 | epot = -15.1328001661568 | etot = -14.6424332454257
-81000 ekin = 0.0655118235328765 | erot = 0.438786127846728 | epot = -15.1467311968131 | etot = -14.6424332454335
-82000 ekin = 0.0692024020835893 | erot = 0.449698113828473 | epot = -15.1613337613493 | etot = -14.6424332454372
-83000 ekin = 0.0736917936906618 | erot = 0.460422490738957 | epot = -15.1765475298665 | etot = -14.6424332454369
-84000 ekin = 0.0789250526546722 | erot = 0.471012272293582 | epot = -15.1923705703818 | etot = -14.6424332454336
-85000 ekin = 0.0848440878750035 | erot = 0.481570908649162 | epot = -15.2088482419522 | etot = -14.642433245428
-86000 ekin = 0.0913860133254624 | erot = 0.492238169205216 | epot = -15.2260574279521 | etot = -14.6424332454214
-87000 ekin = 0.0984805441200046 | erot = 0.503174014616525 | epot = -15.2440878041518 | etot = -14.6424332454153
-88000 ekin = 0.106046830304297 | erot = 0.514542076496056 | epot = -15.263022152211 | etot = -14.6424332454106
-89000 ekin = 0.113990204127984 | erot = 0.526494309539207 | epot = -15.2829177590758 | etot = -14.6424332454087
-90000 ekin = 0.122199339151894 | erot = 0.539158097285698 | epot = -15.3037906818477 | etot = -14.6424332454101
-91000 ekin = 0.130544275971403 | erot = 0.552626637865723 | epot = -15.3256041592524 | etot = -14.6424332454152
-92000 ekin = 0.138875666148815 | erot = 0.566952900962156 | epot = -15.3482618125355 | etot = -14.6424332454245
-93000 ekin = 0.147025440614642 | erot = 0.582146933737432 | epot = -15.3716056197897 | etot = -14.6424332454376
-94000 ekin = 0.154808946847822 | erot = 0.598175891801207 | epot = -15.3954180841032 | etot = -14.6424332454542
-95000 ekin = 0.162028449602152 | erot = 0.614965942453837 | epot = -15.4194276375299 | etot = -14.6424332454739
-96000 ekin = 0.168477779667818 | erot = 0.632405154082029 | epot = -15.4433161792459 | etot = -14.642433245496
-97000 ekin = 0.17394786302672 | erot = 0.650346631628325 | epot = -15.4667277401752 | etot = -14.6424332455201
-98000 ekin = 0.178232875004242 | erot = 0.668611435745948 | epot = -15.4892775562957 | etot = -14.6424332455455
-99000 ekin = 0.181136831926353 | erot = 0.686991165056211 | epot = -15.5105612425543 | etot = -14.6424332455718
-100000 ekin = 0.182480533643598 | erot = 0.705250413407778 | epot = -15.5301641926495 | etot = -14.6424332455981
-101000 ekin = 0.182108871451935 | erot = 0.723129571003179 | epot = -15.547671688079 | etot = -14.6424332456239
-102000 ekin = 0.179898581170268 | erot = 0.740348571090314 | epot = -15.5626803979088 | etot = -14.6424332456482
-103000 ekin = 0.175766517608084 | erot = 0.756612167825837 | epot = -15.5748119311039 | etot = -14.64243324567
-104000 ekin = 0.169678431535445 | erot = 0.771617166851602 | epot = -15.5837288440751 | etot = -14.6424332456881
-105000 ekin = 0.161658036036865 | erot = 0.785061742962005 | epot = -15.5891530247 | etot = -14.6424332457012
-106000 ekin = 0.151795867650478 | erot = 0.796656613424597 | epot = -15.5908857267829 | etot = -14.6424332457078
-107000 ekin = 0.140257112952727 | erot = 0.806137449197231 | epot = -15.5888278078568 | etot = -14.6424332457068
-108000 ekin = 0.127287240201241 | erot = 0.813277564481104 | epot = -15.5829980503796 | etot = -14.6424332456973
-109000 ekin = 0.113214025490917 | erot = 0.817899691734432 | epot = -15.573546962904 | etot = -14.6424332456787
-110000 ekin = 0.0984444823805213 | erot = 0.819885578053921 | epot = -15.5607633060856 | etot = -14.6424332456512
-111000 ekin = 0.0834553769364569 | erot = 0.819182262545785 | epot = -15.545070885098 | etot = -14.6424332456157
-112000 ekin = 0.0687764915871027 | erot = 0.815804215094415 | epot = -15.5270139522555 | etot = -14.642433245574
-113000 ekin = 0.0549665904028903 | erot = 0.809830999844441 | epot = -15.5072308357759 | etot = -14.6424332455285
-114000 ekin = 0.0425830583120619 | erot = 0.801400700350953 | epot = -15.4864170041452 | etot = -14.6424332454821
-115000 ekin = 0.032147280213263 | erot = 0.790699910049051 | epot = -15.4652804357003 | etot = -14.642433245438
-116000 ekin = 0.024108778034577 | erot = 0.777951546674724 | epot = -15.4444935701085 | etot = -14.6424332453992
-117000 ekin = 0.0188117102728931 | erot = 0.763402004774069 | epot = -15.4246469604154 | etot = -14.6424332453684
-118000 ekin = 0.0164673894159043 | erot = 0.747309167856945 | epot = -15.4062098026203 | etot = -14.6424332453474
-119000 ekin = 0.0171359296532898 | erot = 0.729932564575393 | epot = -15.3895017395657 | etot = -14.642433245337
-120000 ekin = 0.0207190822430497 | erot = 0.711526526250247 | epot = -15.3746788538305 | etot = -14.6424332453372
-121000 ekin = 0.0269649552319816 | erot = 0.692336677373422 | epot = -15.3617348779522 | etot = -14.6424332453468
-122000 ekin = 0.0354839220297736 | erot = 0.672599570214091 | epot = -15.3505167376079 | etot = -14.642433245364
-123000 ekin = 0.0457738626451366 | erot = 0.652544850165416 | epot = -15.3407519581971 | etot = -14.6424332453865
-124000 ekin = 0.0572521324296466 | erot = 0.632399068066114 | epot = -15.3320844459074 | etot = -14.6424332454117
-125000 ekin = 0.0692913736002564 | erot = 0.612390156186006 | epot = -15.324114775223 | etot = -14.6424332454368
-126000 ekin = 0.0812564128172846 | erot = 0.592751635109578 | epot = -15.3164412933862 | etot = -14.6424332454593
-127000 ekin = 0.0925398817823717 | erot = 0.573725774407888 | epot = -15.3086989016675 | etot = -14.6424332454772
-128000 ekin = 0.102594692018529 | erot = 0.55556513894369 | epot = -15.3005930764509 | etot = -14.6424332454887
-129000 ekin = 0.110961953873462 | erot = 0.538532171478003 | epot = -15.291927370844 | etot = -14.6424332454925
-130000 ekin = 0.117293279472125 | erot = 0.52289666445339 | epot = -15.2826231894136 | etot = -14.642433245488
-131000 ekin = 0.121366644774014 | erot = 0.508931150171021 | epot = -15.2727310404203 | etot = -14.6424332454752
-132000 ekin = 0.123095155538848 | erot = 0.49690439090507 | epot = -15.2624327918984 | etot = -14.6424332454545
-133000 ekin = 0.122528239670491 | erot = 0.487073282996463 | epot = -15.2520347680938 | etot = -14.6424332454268
-134000 ekin = 0.119845042600695 | erot = 0.47967360116923 | epot = -15.2419518891638 | etot = -14.6424332453939
-135000 ekin = 0.115340171966309 | erot = 0.474910093714588 | epot = -15.2326835110385 | etot = -14.6424332453576
-136000 ekin = 0.10940241928465 | erot = 0.472946484072521 | epot = -15.2247821486777 | etot = -14.6424332453205
-137000 ekin = 0.102487634021818 | erot = 0.473895929917005 | epot = -15.2188168092237 | etot = -14.6424332452849
-138000 ekin = 0.0950874634047233 | erot = 0.477812435582745 | epot = -15.2153331442409 | etot = -14.6424332452534
-139000 ekin = 0.0876961121512815 | erot = 0.484683617748011 | epot = -15.2148129751279 | etot = -14.6424332452286
-140000 ekin = 0.0807775418431626 | erot = 0.494425108537478 | epot = -15.2176358955931 | etot = -14.6424332452125
-141000 ekin = 0.0747355681577817 | erot = 0.50687677080795 | epot = -15.2240455841725 | etot = -14.6424332452068
-142000 ekin = 0.0698891098450116 | erot = 0.521800821238808 | epot = -15.2341231762965 | etot = -14.6424332452127
-143000 ekin = 0.0664544171866063 | erot = 0.538881922424094 | epot = -15.2477695848413 | etot = -14.6424332452306
-144000 ekin = 0.0645355104692083 | erot = 0.557729316020225 | epot = -15.2646980717496 | etot = -14.6424332452602
-145000 ekin = 0.0641233595162911 | erot = 0.577881111412627 | epot = -15.2844377162297 | etot = -14.6424332453008
-146000 ekin = 0.0651036077515188 | erot = 0.598810893851628 | epot = -15.3063477469538 | etot = -14.6424332453507
-147000 ekin = 0.0672719578973601 | erot = 0.619936843681753 | epot = -15.3296420469868 | etot = -14.6424332454077
-148000 ekin = 0.0703557492692045 | erot = 0.640633538190902 | epot = -15.3534225329294 | etot = -14.6424332454693
-149000 ekin = 0.0740398128642427 | erot = 0.660246523237691 | epot = -15.3767195816347 | etot = -14.6424332455328
-150000 ekin = 0.0779944201058678 | erot = 0.678109590376156 | epot = -15.398537256077 | etot = -14.642433245595
-151000 ekin = 0.0819030604172323 | erot = 0.693564488648094 | epot = -15.4179007947185 | etot = -14.6424332456531
-152000 ekin = 0.0854878938552624 | erot = 0.705982563003889 | epot = -15.4339037025634 | etot = -14.6424332457043
-153000 ekin = 0.0885310147328532 | erot = 0.714787575382088 | epot = -15.4457518358609 | etot = -14.6424332457459
-154000 ekin = 0.0908901012887555 | erot = 0.719478762727528 | epot = -15.4528021097924 | etot = -14.6424332457761
-155000 ekin = 0.092507570371455 | erot = 0.719653046097721 | epot = -15.4545938622626 | etot = -14.6424332457934
-156000 ekin = 0.0934129479728847 | erot = 0.715025243753982 | epot = -15.4508714375239 | etot = -14.642433245797
-157000 ekin = 0.0937187435779626 | erot = 0.705445163946324 | epot = -15.4415971533109 | etot = -14.6424332457866
-158000 ekin = 0.0936106185393401 | erot = 0.690910554325706 | epot = -15.4269544186278 | etot = -14.6424332457627
-159000 ekin = 0.0933330174010987 | erot = 0.671575051659785 | epot = -15.4073413147871 | etot = -14.6424332457262
-160000 ekin = 0.0931716565242322 | erot = 0.647750492120645 | epot = -15.3833553943234 | etot = -14.6424332456785
-161000 ekin = 0.0934343296231438 | erot = 0.619903194016586 | epot = -15.3557707692612 | etot = -14.6424332456215
-162000 ekin = 0.0944314104804186 | erot = 0.588644098979611 | epot = -15.3255087550173 | etot = -14.6424332455572
-163000 ekin = 0.0964572425739502 | erot = 0.55471294345392 | epot = -15.2936034315161 | etot = -14.6424332454882
-164000 ekin = 0.0997733472806136 | erot = 0.518956918561936 | epot = -15.2611635112594 | etot = -14.6424332454169
-165000 ekin = 0.104594102019911 | erot = 0.482304549422426 | epot = -15.2293318967882 | etot = -14.6424332453459
-166000 ekin = 0.11107527651625 | erot = 0.445735768512381 | epot = -15.1992442903065 | etot = -14.6424332452778
-167000 ekin = 0.11930559751358 | erot = 0.410249354728318 | epot = -15.1719881974571 | etot = -14.6424332452152
-168000 ekin = 0.129301354725086 | erot = 0.37682904617874 | epot = -15.1485636460642 | etot = -14.6424332451604
-169000 ekin = 0.14100396578975 | erot = 0.346409702527097 | epot = -15.1298469134321 | etot = -14.6424332451152
-170000 ekin = 0.154280377439942 | erot = 0.319844892417961 | epot = -15.1165585149394 | etot = -14.6424332450815
-171000 ekin = 0.168926178621544 | erot = 0.297877221606916 | epot = -15.109236645289 | etot = -14.6424332450606
-172000 ekin = 0.184671319364511 | erot = 0.281112611137243 | epot = -15.108217175555 | etot = -14.6424332450532
-173000 ekin = 0.201188345437118 | erot = 0.269999595570268 | epot = -15.1136211860672 | etot = -14.6424332450598
-174000 ekin = 0.218103052207035 | erot = 0.264814547402982 | epot = -15.12535084469 | etot = -14.6424332450799
-175000 ekin = 0.235007413035623 | erot = 0.265653545950115 | epot = -15.1430942040986 | etot = -14.6424332451129
-176000 ekin = 0.251474534267915 | erot = 0.272431389432266 | epot = -15.1663391688573 | etot = -14.6424332451571
-177000 ekin = 0.267075225143436 | erot = 0.284887984978803 | epot = -15.1943964553329 | etot = -14.6424332452107
-178000 ekin = 0.281395553895287 | erot = 0.302602030915412 | epot = -15.2264308300819 | etot = -14.6424332452712
-179000 ekin = 0.294054514411866 | erot = 0.325011526057904 | epot = -15.2614992858055 | etot = -14.6424332453358
-180000 ekin = 0.304720692896942 | erot = 0.351440214935852 | epot = -15.2985941532343 | etot = -14.6424332454015
-181000 ekin = 0.313126658918426 | erot = 0.381128639602688 | epot = -15.3366885439866 | etot = -14.6424332454655
-182000 ekin = 0.319079775823621 | erot = 0.413268071114152 | epot = -15.374781092463 | etot = -14.6424332455252
-183000 ekin = 0.322468290005762 | erot = 0.447035301736728 | epot = -15.4119368373208 | etot = -14.6424332455783
-184000 ekin = 0.323261947554671 | erot = 0.48162615508044 | epot = -15.4473213482583 | etot = -14.6424332456231
-185000 ekin = 0.321506983530827 | erot = 0.516285658867815 | epot = -15.4802258880574 | etot = -14.6424332456588
-186000 ekin = 0.317316057633682 | erot = 0.550333132629112 | epot = -15.5100824359478 | etot = -14.642433245685
-187000 ekin = 0.310854440590084 | erot = 0.583180936761968 | epot = -15.5364686230541 | etot = -14.642433245702
-188000 ekin = 0.302324329763947 | erot = 0.614346238385429 | epot = -15.55910381386 | etot = -14.6424332457106
-189000 ekin = 0.291949445197116 | erot = 0.64345577901281 | epot = -15.5778384699217 | etot = -14.6424332457118
-190000 ekin = 0.279961942768254 | erot = 0.67024418570442 | epot = -15.5926393741794 | etot = -14.6424332457067
-191000 ekin = 0.266593185653664 | erot = 0.694546781233348 | epot = -15.6035732125832 | etot = -14.6424332456962
-192000 ekin = 0.252069141623363 | erot = 0.716288088786984 | epot = -15.6107904760917 | etot = -14.6424332456814
-193000 ekin = 0.236610293254145 | erot = 0.735467302242536 | epot = -15.6145108411597 | etot = -14.642433245663
-194000 ekin = 0.22043514940511 | erot = 0.75214194302714 | epot = -15.615010338074 | etot = -14.6424332456418
-195000 ekin = 0.20376588009334 | erot = 0.76641079902996 | epot = -15.6126099247417 | etot = -14.6424332456184
-196000 ekin = 0.186834339037366 | erot = 0.778397083250806 | epot = -15.6076646678817 | etot = -14.6424332455935
-197000 ekin = 0.169886782294183 | erot = 0.788232586070618 | epot = -15.6005526139326 | etot = -14.6424332455678
-198000 ekin = 0.153185871077985 | erot = 0.796043434538987 | epot = -15.5916625511591 | etot = -14.6424332455421
-199000 ekin = 0.137008972987403 | erot = 0.801937915798979 | epot = -15.581380134304 | etot = -14.6424332455176
-200000 ekin = 0.121642272364804 | erot = 0.805996673261661 | epot = -15.5700721911217 | etot = -14.6424332454953
-201000 ekin = 0.107370722656483 | erot = 0.808265456806726 | epot = -15.5580694249396 | etot = -14.6424332454764
-202000 ekin = 0.0944644042392164 | erot = 0.808750524310001 | epot = -15.5456481740113 | etot = -14.6424332454621
-203000 ekin = 0.0831623790893979 | erot = 0.807416772443554 | epot = -15.5330123969865 | etot = -14.6424332454535
-204000 ekin = 0.0736556272335549 | erot = 0.80418872541979 | epot = -15.5202775981049 | etot = -14.6424332454516
-205000 ekin = 0.0660710401675949 | erot = 0.79895460735586 | epot = -15.50745889298 | etot = -14.6424332454565
-206000 ekin = 0.0604586317681684 | erot = 0.791573809424189 | epot = -15.4944656866607 | etot = -14.6424332454683
-207000 ekin = 0.0567840026883034 | erot = 0.781888054798422 | epot = -15.4811053029728 | etot = -14.642433245486
-208000 ekin = 0.0549275971601569 | erot = 0.769736381379661 | epot = -15.4670972240478 | etot = -14.642433245508
-209000 ekin = 0.054691444753805 | erot = 0.754973659533912 | epot = -15.4520983498196 | etot = -14.6424332455319
-210000 ekin = 0.055813012677523 | erot = 0.737491764374765 | epot = -15.4357380226072 | etot = -14.6424332455549
-211000 ekin = 0.0579847210238433 | erot = 0.717241838880031 | epot = -15.417659805478 | etot = -14.6424332455742
-212000 ekin = 0.0608768356205362 | erot = 0.694255492639193 | epot = -15.3975655738466 | etot = -14.6424332455869
-213000 ekin = 0.06416104270831 | erot = 0.668662476163316 | epot = -15.3752567644624 | etot = -14.6424332455907
-214000 ekin = 0.0675321043587428 | erot = 0.64070249551798 | epot = -15.3506678454611 | etot = -14.6424332455844
-215000 ekin = 0.070725533636788 | erot = 0.610729417267909 | epot = -15.3238881964721 | etot = -14.6424332455674
-216000 ekin = 0.0735300437834057 | erot = 0.579207054837054 | epot = -15.2951703441606 | etot = -14.6424332455401
-217000 ekin = 0.0757943994895767 | erot = 0.546696813208958 | epot = -15.2649244582023 | etot = -14.6424332455037
-218000 ekin = 0.0774290394184473 | erot = 0.513838451215592 | epot = -15.2337007360942 | etot = -14.6424332454601
-219000 ekin = 0.0784033323161932 | erot = 0.481325894960063 | epot = -15.2021624726878 | etot = -14.6424332454116
-220000 ekin = 0.0787395495628362 | erot = 0.449880299616975 | epot = -15.1710530945401 | etot = -14.6424332453603
-221000 ekin = 0.0785046319692606 | erot = 0.420222425154575 | epot = -15.1411603024325 | etot = -14.6424332453087
-222000 ekin = 0.0778006814288784 | erot = 0.393045972165179 | epot = -15.1132798988531 | etot = -14.642433245259
-223000 ekin = 0.0767549035403029 | erot = 0.368992968905302 | epot = -15.0881811176588 | etot = -14.6424332452132
-224000 ekin = 0.0755095293719489 | erot = 0.348631757026569 | epot = -15.0665745315716 | etot = -14.6424332451731
-225000 ekin = 0.0742120885680923 | erot = 0.332437700423116 | epot = -15.0490830341315 | etot = -14.6424332451403
-226000 ekin = 0.0730063028703669 | erot = 0.320776497496383 | epot = -15.0362160454828 | etot = -14.6424332451161
-227000 ekin = 0.072023814088989 | erot = 0.313889923623787 | epot = -15.0283469828147 | etot = -14.642433245102
-228000 ekin = 0.0713769419944175 | erot = 0.31188394524302 | epot = -15.025694132336 | etot = -14.6424332450985
-229000 ekin = 0.0711526728859894 | erot = 0.314719386436074 | epot = -15.0283053044287 | etot = -14.6424332451066
-230000 ekin = 0.0714080974064438 | erot = 0.322205638587393 | epot = -15.0360469811206 | etot = -14.6424332451268
-231000 ekin = 0.0721675361185073 | erot = 0.333998222200335 | epot = -15.0485990034776 | etot = -14.6424332451588
-232000 ekin = 0.073421602289788 | erot = 0.349601270465542 | epot = -15.0654561179573 | etot = -14.6424332452019
-233000 ekin = 0.0751284397495051 | erot = 0.368376135876568 | epot = -15.0859378208814 | etot = -14.6424332452553
-234000 ekin = 0.0772173235430231 | erot = 0.389557254435346 | epot = -15.1092078232955 | etot = -14.6424332453172
-235000 ekin = 0.0795947059788063 | erot = 0.412276079792834 | epot = -15.1343040311561 | etot = -14.6424332453845
-236000 ekin = 0.0821526186131156 | erot = 0.435593295650787 | epot = -15.1601791597182 | etot = -14.6424332454543
-237000 ekin = 0.084779101422344 | erot = 0.458538653868273 | epot = -15.1857510008135 | etot = -14.6424332455229
-238000 ekin = 0.0873700423841441 | erot = 0.480156759890549 | epot = -15.2099600478608 | etot = -14.6424332455861
-239000 ekin = 0.0898415153120331 | erot = 0.499556095556538 | epot = -15.2318308565087 | etot = -14.6424332456401
-240000 ekin = 0.0921414623518645 | erot = 0.515957735404849 | epot = -15.2505324434381 | etot = -14.6424332456814
-241000 ekin = 0.0942594490127862 | erot = 0.528739776890127 | epot = -15.2654324716098 | etot = -14.6424332457069
-242000 ekin = 0.0962332805866192 | erot = 0.537473606139427 | epot = -15.276140132441 | etot = -14.6424332457149
-243000 ekin = 0.0981515319325858 | erot = 0.541948785982857 | epot = -15.2825335636204 | etot = -14.642433245705
-244000 ekin = 0.100151482350114 | erot = 0.542184479376275 | epot = -15.2847692074041 | etot = -14.6424332456777
-245000 ekin = 0.102412491094951 | erot = 0.538426702319034 | epot = -15.2832724390489 | etot = -14.642433245635
-246000 ekin = 0.105145395544293 | erot = 0.531132085866979 | epot = -15.2787107269906 | etot = -14.6424332455793
-247000 ekin = 0.108578961411821 | erot = 0.52093999420686 | epot = -15.271952201133 | etot = -14.6424332455143
-248000 ekin = 0.112944688754725 | erot = 0.50863565229471 | epot = -15.2640135864931 | etot = -14.6424332454436
-249000 ekin = 0.118461348905719 | erot = 0.495107336752391 | epot = -15.2560019310293 | etot = -14.6424332453712
-250000 ekin = 0.125320510714173 | erot = 0.481300713195434 | epot = -15.2490544692103 | etot = -14.6424332453007
-251000 ekin = 0.133674056956427 | erot = 0.468173145421896 | epot = -15.2442804476139 | etot = -14.6424332452356
-252000 ekin = 0.143624355874461 | erot = 0.456650355971834 | epot = -15.2427079570251 | etot = -14.6424332451788
-253000 ekin = 0.155217400156353 | erot = 0.447587277163379 | epot = -15.2452379224523 | etot = -14.6424332451326
-254000 ekin = 0.168438906846637 | erot = 0.441734376015244 | epot = -15.2526065279605 | etot = -14.6424332450987
-255000 ekin = 0.183213121646734 | erot = 0.439710227351439 | epot = -15.2653565940763 | etot = -14.6424332450781
-256000 ekin = 0.199403908834921 | erot = 0.441980689731424 | epot = -15.283817843638 | etot = -14.6424332450717
-257000 ekin = 0.216817638464824 | erot = 0.448844730303074 | epot = -15.3080956138475 | etot = -14.6424332450796
-258000 ekin = 0.235207399038843 | erot = 0.460426746273175 | epot = -15.3380673904137 | etot = -14.6424332451017
-259000 ekin = 0.254278151369354 | erot = 0.476675120646266 | epot = -15.3733865171527 | etot = -14.6424332451371
-260000 ekin = 0.273692576680278 | erot = 0.497366691704049 | epot = -15.4134925135692 | etot = -14.6424332451849
-261000 ekin = 0.293077534076593 | erot = 0.522116767902341 | epot = -15.4576275472227 | etot = -14.6424332452438
-262000 ekin = 0.312031202024041 | erot = 0.550394247117889 | epot = -15.5048586944538 | etot = -14.6424332453119
-263000 ekin = 0.330131107619666 | erot = 0.58154128199589 | epot = -15.5541056350029 | etot = -14.6424332453873
-264000 ekin = 0.346943319973835 | erot = 0.614796773442864 | epot = -15.6041733388843 | etot = -14.6424332454676
-265000 ekin = 0.36203307825833 | erot = 0.649322794992431 | epot = -15.6537891188012 | etot = -14.6424332455505
-266000 ekin = 0.374977027500473 | erot = 0.684232889055386 | epot = -15.7016431621889 | etot = -14.6424332456331
-267000 ekin = 0.385377045185273 | erot = 0.718621072058621 | epot = -15.7464313629566 | etot = -14.6424332457127
-268000 ekin = 0.392875374680177 | erot = 0.751590369461549 | epot = -15.7868989899282 | etot = -14.6424332457865
-269000 ekin = 0.397170471139152 | erot = 0.782279784272065 | epot = -15.8218835012632 | etot = -14.6424332458519
-270000 ekin = 0.398032662028036 | erot = 0.809888771673587 | epot = -15.8503546796086 | etot = -14.642433245907
-271000 ekin = 0.395318487598681 | erot = 0.833698516709737 | epot = -15.8714502502579 | etot = -14.6424332459495
-272000 ekin = 0.388982474352113 | erot = 0.853089551908481 | epot = -15.8845052722386 | etot = -14.642433245978
-273000 ekin = 0.379085147931406 | erot = 0.867555470405084 | epot = -15.8890738643282 | etot = -14.6424332459917
-274000 ekin = 0.36579632219322 | erot = 0.876712662629334 | epot = -15.8849422308128 | etot = -14.6424332459903
-275000 ekin = 0.349393082921511 | erot = 0.880306121913819 | epot = -15.8721324508092 | etot = -14.6424332459739
-276000 ekin = 0.330252358905648 | erot = 0.878211432148985 | epot = -15.8508970369982 | etot = -14.6424332459435
-277000 ekin = 0.308838461220188 | erot = 0.870433084876957 | epot = -15.8217047919976 | etot = -14.6424332459005
-278000 ekin = 0.285686394604086 | erot = 0.857099294885159 | epot = -15.7852189353358 | etot = -14.6424332458466
-279000 ekin = 0.261382042766412 | erot = 0.838453513181032 | epot = -15.7422688017312 | etot = -14.6424332457837
-280000 ekin = 0.23654047332595 | erot = 0.814842890587961 | epot = -15.6938166096284 | etot = -14.6424332457145
-281000 ekin = 0.211783602608016 | erot = 0.78670403285839 | epot = -15.6409208811076 | etot = -14.6424332456411
-282000 ekin = 0.187718337271894 | erot = 0.754546508157669 | epot = -15.5846980909958 | etot = -14.6424332455662
-283000 ekin = 0.164916115090795 | erot = 0.718934708845181 | epot = -15.5262840694281 | etot = -14.6424332454921
-284000 ekin = 0.143894549221715 | erot = 0.680468811939352 | epot = -15.4667966065823 | etot = -14.6424332454213
-285000 ekin = 0.125101678372295 | erot = 0.639765701847641 | epot = -15.4073006255757 | etot = -14.6424332453557
-286000 ekin = 0.108903164107394 | erot = 0.597440790010453 | epot = -15.3487771994148 | etot = -14.6424332452969
-287000 ekin = 0.0955726645551815 | erot = 0.554091668604978 | epot = -15.2920975784066 | etot = -14.6424332452464
-288000 ekin = 0.0852855448006968 | erot = 0.510284456822097 | epot = -15.2380032468277 | etot = -14.6424332452049
-289000 ekin = 0.07811604131029 | erot = 0.466543535623142 | epot = -15.1870928221065 | etot = -14.6424332451731
-290000 ekin = 0.0740379578618433 | erot = 0.423345127589082 | epot = -15.1398163306018 | etot = -14.6424332451509
-291000 ekin = 0.072928910063375 | erot = 0.381114879437431 | epot = -15.0964770346385 | etot = -14.6424332451377
-292000 ekin = 0.0745780357927571 | erot = 0.340229271737873 | epot = -15.0572405526631 | etot = -14.6424332451325
-293000 ekin = 0.0786969407539254 | erot = 0.301020346548472 | epot = -15.0221505324365 | etot = -14.6424332451341
-294000 ekin = 0.0849334564702411 | erot = 0.263782947588667 | epot = -14.9911496491996 | etot = -14.6424332451407
-295000 ekin = 0.0928875723607584 | erot = 0.228783448806939 | epot = -14.9641042663184 | etot = -14.6424332451507
-296000 ekin = 0.102128697507195 | erot = 0.19626884038738 | epot = -14.9408307830571 | etot = -14.6424332451625
-297000 ekin = 0.112213252496717 | erot = 0.166475068218863 | epot = -14.9211215658901 | etot = -14.6424332451745
-298000 ekin = 0.122701527066801 | erot = 0.139633685446912 | epot = -14.9047684576991 | etot = -14.6424332451854
-299000 ekin = 0.13317279291057 | erot = 0.115976150690173 | epot = -14.8915821887951 | etot = -14.6424332451943
-300000 ekin = 0.143237839707087 | erot = 0.0957354521215326 | epot = -14.8814065370293 | etot = -14.6424332452007
-301000 ekin = 0.152548387988438 | erot = 0.0791450908732747 | epot = -14.8741267240661 | etot = -14.6424332452044
-302000 ekin = 0.160803184299453 | erot = 0.0664357608561943 | epot = -14.8696721903613 | etot = -14.6424332452057
-303000 ekin = 0.167750948486611 | erot = 0.0578302677257495 | epot = -14.868014461417 | etot = -14.6424332452046
-304000 ekin = 0.173190665587053 | erot = 0.0535373136372916 | epot = -14.8691612244265 | etot = -14.6424332452022
-305000 ekin = 0.176969952948865 | erot = 0.0537447402909072 | epot = -14.8731479384385 | etot = -14.6424332451988
-306000 ekin = 0.178982363290529 | erot = 0.0586126977876584 | epot = -14.8800283062732 | etot = -14.642433245195
-307000 ekin = 0.179164502944002 | erot = 0.0682670321056827 | epot = -14.8898647802413 | etot = -14.6424332451916
-308000 ekin = 0.177493763288021 | erot = 0.0827930029186529 | epot = -14.9027200113955 | etot = -14.6424332451889
-309000 ekin = 0.173987301150961 | erot = 0.102229291870645 | epot = -14.9186498382089 | etot = -14.6424332451873
-310000 ekin = 0.168702678647172 | erot = 0.126562162216051 | epot = -14.9376980860502 | etot = -14.642433245187
-311000 ekin = 0.16174029700891 | erot = 0.155719593406526 | epot = -14.9598931356034 | etot = -14.642433245188
-312000 ekin = 0.15324744012492 | erot = 0.189565237977728 | epot = -14.985245923293 | etot = -14.6424332451904
-313000 ekin = 0.14342338999696 | erot = 0.227892126760383 | epot = -15.0137487619518 | etot = -14.6424332451944
-314000 ekin = 0.132524706018464 | erot = 0.270416174780403 | epot = -15.0453741259986 | etot = -14.6424332451998
-315000 ekin = 0.120869409552541 | erot = 0.31676970828902 | epot = -15.0800723630488 | etot = -14.6424332452072
-316000 ekin = 0.108838546104728 | erot = 0.366495437994318 | epot = -15.1177672293161 | etot = -14.642433245217
-317000 ekin = 0.0968734934277246 | erot = 0.419041536809129 | epot = -15.1583482754668 | etot = -14.6424332452299
-318000 ekin = 0.0854675378549793 | erot = 0.47375872576408 | epot = -15.2016595088657 | etot = -14.6424332452467
-319000 ekin = 0.0751507271451901 | erot = 0.529900497448216 | epot = -15.247484469862 | etot = -14.6424332452686
-320000 ekin = 0.0664678443364345 | erot = 0.586627760739854 | epot = -15.2955288503729 | etot = -14.6424332452966
-321000 ekin = 0.0599504590563252 | erot = 0.643019202691537 | epot = -15.3454029070798 | etot = -14.6424332453319
-322000 ekin = 0.0560852142800011 | erot = 0.698088453267024 | epot = -15.3966069129217 | etot = -14.6424332453747
-323000 ekin = 0.0552815181248971 | erot = 0.750808639916102 | epot = -15.4485234034659 | etot = -14.6424332454249
-324000 ekin = 0.057842325520568 | erot = 0.800144112657426 | epot = -15.5004196836595 | etot = -14.6424332454815
-325000 ekin = 0.0639414864634492 | erot = 0.845088070114938 | epot = -15.5514628021208 | etot = -14.6424332455424
-326000 ekin = 0.0736101694210054 | erot = 0.884703689967212 | epot = -15.6007471049934 | etot = -14.6424332456052
-327000 ekin = 0.0867333560896964 | erot = 0.91816541981297 | epot = -15.6473320215697 | etot = -14.642433245667
-328000 ekin = 0.103055779603987 | erot = 0.944796600223873 | epot = -15.6902856255527 | etot = -14.6424332457249
-329000 ekin = 0.12219544617078 | erot = 0.964099781594463 | epot = -15.7287284735416 | etot = -14.6424332457764
-330000 ekin = 0.143662406710238 | erot = 0.975776996237359 | epot = -15.7618726487672 | etot = -14.6424332458196
-331000 ekin = 0.166880785133575 | erot = 0.979738667517989 | epot = -15.7890526985047 | etot = -14.6424332458532
-332000 ekin = 0.191212923969923 | erot = 0.976101405902871 | epot = -15.8097475757491 | etot = -14.6424332458763
-333000 ekin = 0.215985355319577 | erot = 0.965176233539036 | epot = -15.8235948347474 | etot = -14.6424332458887
-334000 ekin = 0.240516656831147 | erot = 0.947449485112495 | epot = -15.8303993878336 | etot = -14.64243324589
-335000 ekin = 0.264146896086235 | erot = 0.923558676868035 | epot = -15.8301388188342 | etot = -14.6424332458799
-336000 ekin = 0.286267467754231 | erot = 0.894265184760612 | epot = -15.8229658983734 | etot = -14.6424332458586
-337000 ekin = 0.306349134750088 | erot = 0.860424939336672 | epot = -15.809207319913 | etot = -14.6424332458262
-338000 ekin = 0.323965497674696 | erot = 0.822957838322753 | epot = -15.7893565817813 | etot = -14.6424332457838
-339000 ekin = 0.338809250788985 | erot = 0.782816380150479 | epot = -15.7640588766724 | etot = -14.6424332457329
-340000 ekin = 0.35069944423374 | erot = 0.740954141303117 | epot = -15.7340868312125 | etot = -14.6424332456757
-341000 ekin = 0.359579293536495 | erot = 0.698295027831847 | epot = -15.700307566983 | etot = -14.6424332456147
-342000 ekin = 0.365505462154926 | erot = 0.655704542034982 | epot = -15.6636432497426 | etot = -14.6424332455527
-343000 ekin = 0.368630832661383 | erot = 0.613964463465552 | epot = -15.6250285416195 | etot = -14.6424332454926
-344000 ekin = 0.369183369589215 | erot = 0.573752273080787 | epot = -15.5853688881069 | etot = -14.6424332454369
-345000 ekin = 0.367443732824289 | erot = 0.535626361233146 | epot = -15.5455033394448 | etot = -14.6424332453874
-346000 ekin = 0.36372393313177 | erot = 0.500017626276193 | epot = -15.5061748047535 | etot = -14.6424332453455
-347000 ekin = 0.358348705277679 | erot = 0.467227585427262 | epot = -15.4680095360169 | etot = -14.642433245312
-348000 ekin = 0.351640582954838 | erot = 0.437432666908102 | epot = -15.4315064951499 | etot = -14.642433245287
-349000 ekin = 0.343909024694815 | erot = 0.410693986169929 | epot = -15.3970362561344 | etot = -14.6424332452696
-350000 ekin = 0.335443435968793 | erot = 0.386971649880727 | epot = -15.3648483311092 | etot = -14.6424332452597
-351000 ekin = 0.326509584093778 | erot = 0.366142474251511 | epot = -15.3350853036005 | etot = -14.6424332452552
-352000 ekin = 0.317348699022207 | erot = 0.34801993040111 | epot = -15.3078018746784 | etot = -14.6424332452551
-353000 ekin = 0.30817846664876 | erot = 0.332375117501944 | epot = -15.2829868294085 | etot = -14.6424332452578
-354000 ekin = 0.299195119854399 | erot = 0.318957598139001 | epot = -15.2605859632553 | etot = -14.6424332452619
-355000 ekin = 0.290575888248862 | erot = 0.307515001370356 | epot = -15.2405241348854 | etot = -14.6424332452662
-356000 ekin = 0.282481160312497 | erot = 0.29781040621721 | epot = -15.2227248117992 | etot = -14.6424332452695
-357000 ekin = 0.275055828993789 | erot = 0.289636664277857 | epot = -15.2071257385429 | etot = -14.6424332452713
-358000 ekin = 0.26842942725494 | erot = 0.282827006912222 | epot = -15.1936896794383 | etot = -14.6424332452711
-359000 ekin = 0.262714810201762 | erot = 0.277261507858003 | epot = -15.1824095633288 | etot = -14.642433245269
-360000 ekin = 0.258005302569436 | erot = 0.272869227748658 | epot = -15.1733077755836 | etot = -14.6424332452655
-361000 ekin = 0.254370400621781 | erot = 0.269626137802017 | epot = -15.1664297836851 | etot = -14.6424332452613
-362000 ekin = 0.251850290178651 | erot = 0.267549186087959 | epot = -15.1618327215239 | etot = -14.6424332452573
-363000 ekin = 0.250449609862751 | erot = 0.266687109597485 | epot = -15.159569964715 | etot = -14.6424332452548
-364000 ekin = 0.250131041863336 | erot = 0.267108788857729 | epot = -15.1596730759762 | etot = -14.6424332452551
-365000 ekin = 0.250809442162066 | erot = 0.268890073928026 | epot = -15.1621327613494 | etot = -14.6424332452593
-366000 ekin = 0.25234731876335 | erot = 0.272100073006091 | epot = -15.1668806370379 | etot = -14.6424332452684
-367000 ekin = 0.254552520178511 | erot = 0.276787886819413 | epot = -15.1737736522811 | etot = -14.6424332452832
-368000 ekin = 0.257178996153298 | erot = 0.282970699523766 | epot = -15.1825829409812 | etot = -14.6424332453042
-369000 ekin = 0.259931424908708 | erot = 0.29062401114344 | epot = -15.1929886813832 | etot = -14.642433245331
-370000 ekin = 0.262474349326632 | erot = 0.299674631814998 | epot = -15.2045822265049 | etot = -14.6424332453633
-371000 ekin = 0.264446209428301 | erot = 0.309996869297344 | epot = -15.2168763241253 | etot = -14.6424332453996
-372000 ekin = 0.265478281861433 | erot = 0.321412142686654 | epot = -15.2293236699864 | etot = -14.6424332454383
-373000 ekin = 0.265218028290041 | erot = 0.333692059448718 | epot = -15.2413433332161 | etot = -14.6424332454774
-374000 ekin = 0.26335572124772 | erot = 0.346564809671271 | epot = -15.2523537764331 | etot = -14.6424332455141
-375000 ekin = 0.259652497500777 | erot = 0.359724567998165 | epot = -15.2618103110451 | etot = -14.6424332455462
-376000 ekin = 0.253967268934319 | erot = 0.372843454384699 | epot = -15.2692439688902 | etot = -14.6424332455711
-377000 ekin = 0.246279333497663 | erot = 0.385585491299193 | epot = -15.2742980703837 | etot = -14.6424332455868
-378000 ekin = 0.236703249874173 | erot = 0.397621906702965 | epot = -15.2767584021691 | etot = -14.642433245592
-379000 ekin = 0.22549275694072 | erot = 0.408647066936832 | epot = -15.2765730694637 | etot = -14.6424332455862
-380000 ekin = 0.213031377534934 | erot = 0.418394279001949 | epot = -15.2738589021069 | etot = -14.64243324557
-381000 ekin = 0.19980887731166 | erot = 0.426650676217107 | epot = -15.2688927990735 | etot = -14.6424332455448
-382000 ekin = 0.186384809014969 | erot = 0.433270396060972 | epot = -15.2620884505889 | etot = -14.642433245513
-383000 ekin = 0.173342616140343 | erot = 0.4381852790555 | epot = -15.2539611406731 | etot = -14.6424332454773
-384000 ekin = 0.161239700828087 | erot = 0.441412371407271 | epot = -15.2450853176757 | etot = -14.6424332454403
-385000 ekin = 0.15055995464474 | erot = 0.443057612556821 | epot = -15.2360508126064 | etot = -14.6424332454049
-386000 ekin = 0.141675129696877 | erot = 0.443315241526503 | epot = -15.2274236165962 | etot = -14.6424332453728
-387000 ekin = 0.134820015696259 | erot = 0.442462667351556 | epot = -15.2197159283931 | etot = -14.6424332453452
-388000 ekin = 0.130083976412379 | erot = 0.44085081351593 | epot = -15.2133680352507 | etot = -14.6424332453224
-389000 ekin = 0.12741857023722 | erot = 0.43889024628032 | epot = -15.2087420618216 | etot = -14.6424332453041
-390000 ekin = 0.126658423092956 | erot = 0.43703370208669 | epot = -15.2061253704692 | etot = -14.6424332452895
-391000 ekin = 0.127550804261056 | erot = 0.435755902066133 | epot = -15.2057399516053 | etot = -14.6424332452781
-392000 ekin = 0.129788752936039 | erot = 0.435531744058152 | epot = -15.2077537422634 | etot = -14.6424332452692
-393000 ekin = 0.133043055316541 | erot = 0.43681406507717 | epot = -15.2122903656559 | etot = -14.6424332452622
-394000 ekin = 0.136989561466299 | erot = 0.440012156509965 | epot = -15.2194349632336 | etot = -14.6424332452574
-395000 ekin = 0.141329833042564 | erot = 0.445472096884898 | epot = -15.2292351751821 | etot = -14.6424332452547
-396000 ekin = 0.145804542777373 | erot = 0.45345976764831 | epot = -15.2416975556805 | etot = -14.6424332452548
-397000 ekin = 0.150200153188676 | erot = 0.464147173461378 | epot = -15.2567805719085 | etot = -14.6424332452585
-398000 ekin = 0.154350089766152 | erot = 0.477602441558481 | epot = -15.2743857765906 | etot = -14.642433245266
-399000 ekin = 0.158131920622366 | erot = 0.493783661155649 | epot = -15.2943488270562 | etot = -14.6424332452782
-400000 ekin = 0.161462056173796 | erot = 0.512536568006325 | epot = -15.3164318694755 | etot = -14.6424332452953
-401000 ekin = 0.164289301181072 | erot = 0.533595989002473 | epot = -15.3403185355012 | etot = -14.6424332453177
-402000 ekin = 0.166588323050693 | erot = 0.556590928839834 | epot = -15.3656124972355 | etot = -14.642433245345
-403000 ekin = 0.168353810379696 | erot = 0.581053183644485 | epot = -15.3918402394011 | etot = -14.6424332453769
-404000 ekin = 0.169595821301193 | erot = 0.606429376023291 | epot = -15.4184584427372 | etot = -14.6424332454127
-405000 ekin = 0.170336578562018 | erot = 0.63209629254071 | epot = -15.444866116554 | etot = -14.6424332454513
-406000 ekin = 0.170608761978812 | erot = 0.65737934451496 | epot = -15.4704213519851 | etot = -14.6424332454913
-407000 ekin = 0.170455178567329 | erot = 0.681573854094723 | epot = -15.4944622781935 | etot = -14.6424332455315
-408000 ekin = 0.169929554809759 | erot = 0.703968692151394 | epot = -15.5163314925311 | etot = -14.64243324557
-409000 ekin = 0.169098093451394 | erot = 0.723871579521683 | epot = -15.5354029185781 | etot = -14.6424332456051
-410000 ekin = 0.168041369040759 | erot = 0.740635137248624 | epot = -15.5511097519242 | etot = -14.6424332456348
-411000 ekin = 0.166856102809036 | erot = 0.753682569971393 | epot = -15.5629719184382 | etot = -14.6424332456577
-412000 ekin = 0.165656359033239 | erot = 0.762531725093238 | epot = -15.5706213297988 | etot = -14.6424332456724
-413000 ekin = 0.164573741711749 | erot = 0.766816218739624 | epot = -15.5738232061291 | etot = -14.6424332456777
-414000 ekin = 0.163756240957875 | erot = 0.766302377571564 | epot = -15.5724918642026 | etot = -14.6424332456732
-415000 ekin = 0.163365479945837 | erot = 0.76090092022446 | epot = -15.5666996458289 | etot = -14.6424332456586
-416000 ekin = 0.16357224009456 | erot = 0.750672586698944 | epot = -15.556678072428 | etot = -14.6424332456345
-417000 ekin = 0.164550286199954 | erot = 0.7358272978906 | epot = -15.5428108296923 | etot = -14.6424332456018
-418000 ekin = 0.166468663393413 | erot = 0.716716857299939 | epot = -15.5256187662552 | etot = -14.6424332455618
-419000 ekin = 0.169482781127082 | erot = 0.693821649098591 | epot = -15.5057376757421 | etot = -14.6424332455164
-420000 ekin = 0.173724722667737 | erot = 0.66773219168281 | epot = -15.4838901598182 | etot = -14.6424332454677
-421000 ekin = 0.179293310761201 | erot = 0.639126725581016 | epot = -15.4608532817598 | etot = -14.6424332454176
-422000 ekin = 0.18624451452154 | erot = 0.608746211198834 | epot = -15.437423971089 | etot = -14.6424332453687
-423000 ekin = 0.194582798147166 | erot = 0.577368165576623 | epot = -15.4143842090466 | etot = -14.6424332453228
-424000 ekin = 0.204253993032127 | erot = 0.545780680985215 | epot = -15.3924679192995 | etot = -14.6424332452822
-425000 ekin = 0.215140228919709 | erot = 0.514757766830984 | epot = -15.3723312409989 | etot = -14.6424332452482
-426000 ekin = 0.227057395200028 | erot = 0.485036881514174 | epot = -15.354527521936 | etot = -14.6424332452218
-427000 ekin = 0.239755526228602 | erot = 0.457299221560653 | epot = -15.3394879929934 | etot = -14.6424332452042
-428000 ekin = 0.252922416271923 | erot = 0.432153058134052 | epot = -15.3275087196016 | etot = -14.6424332451956
-429000 ekin = 0.266190667181531 | erot = 0.410120192007372 | epot = -15.3187441043849 | etot = -14.642433245196
-430000 ekin = 0.279148248287616 | erot = 0.391625457761957 | epot = -15.3132069512549 | etot = -14.6424332452053
-431000 ekin = 0.291352495295092 | erot = 0.376989149810484 | epot = -15.3107748903279 | etot = -14.6424332452223
-432000 ekin = 0.302347287571197 | erot = 0.366422254466197 | epot = -15.311202787284 | etot = -14.6424332452466
-433000 ekin = 0.311682921771834 | erot = 0.360024429012416 | epot = -15.3141405960599 | etot = -14.6424332452756
-434000 ekin = 0.318937954387398 | erot = 0.357784738270779 | epot = -15.3191559379664 | etot = -14.6424332453082
-435000 ekin = 0.323742037714837 | erot = 0.359585207272863 | epot = -15.3257604903308 | etot = -14.6424332453431
-436000 ekin = 0.325798554031316 | erot = 0.365207245305789 | epot = -15.3334390447156 | etot = -14.6424332453785
-437000 ekin = 0.324905697097303 | erot = 0.374340922349983 | epot = -15.3416798648586 | etot = -14.6424332454113
-438000 ekin = 0.320974589858357 | erot = 0.386596930160468 | epot = -15.3500047654588 | etot = -14.64243324544
-439000 ekin = 0.314043077746361 | erot = 0.401520852185505 | epot = -15.3579971753956 | etot = -14.6424332454637
-440000 ekin = 0.304283988020539 | erot = 0.41860913221399 | epot = -15.3653263657148 | etot = -14.6424332454802
-441000 ekin = 0.292006859111611 | erot = 0.437325916193047 | epot = -15.3717660207934 | etot = -14.6424332454888
-442000 ekin = 0.277652365815072 | erot = 0.457119792518877 | epot = -15.3772054038232 | etot = -14.6424332454893
-443000 ekin = 0.261778853590747 | erot = 0.477439412175799 | epot = -15.3816515112488 | etot = -14.6424332454822
-444000 ekin = 0.245040553434245 | erot = 0.497747053376455 | epot = -15.3852208522799 | etot = -14.6424332454692
-445000 ekin = 0.22815726042029 | erot = 0.517529408202492 | epot = -15.3881199140742 | etot = -14.6424332454515
-446000 ekin = 0.211875681729375 | erot = 0.536305196856599 | epot = -15.3906141240179 | etot = -14.6424332454319
-447000 ekin = 0.196923472681452 | erot = 0.553629632753462 | epot = -15.3929863508487 | etot = -14.6424332454138
-448000 ekin = 0.183958277880794 | erot = 0.569096233370998 | epot = -15.3954877566523 | etot = -14.6424332454005
-449000 ekin = 0.173515771313212 | erot = 0.582336947151654 | epot = -15.3982859638601 | etot = -14.6424332453953
-450000 ekin = 0.16596236119942 | erot = 0.593021970145928 | epot = -15.4014175767459 | etot = -14.6424332454006
-451000 ekin = 0.161459280835239 | erot = 0.600860851249478 | epot = -15.4047533775022 | etot = -14.6424332454175
-452000 ekin = 0.159944578253891 | erot = 0.605606408076375 | epot = -15.4079842317757 | etot = -14.6424332454454
-453000 ekin = 0.161137653115343 | erot = 0.607062496368088 | epot = -15.410633394965 | etot = -14.6424332454816
-454000 ekin = 0.164567591513362 | erot = 0.605095779306127 | epot = -15.4120966163413 | etot = -14.6424332455218
-455000 ekin = 0.169622334209561 | erot = 0.599650455421312 | epot = -15.4117060351916 | etot = -14.6424332455607
-456000 ekin = 0.175611802350684 | erot = 0.59076370289457 | epot = -15.4088087508384 | etot = -14.6424332455932
-457000 ekin = 0.181835621982265 | erot = 0.578578749363215 | epot = -15.4028476169601 | etot = -14.6424332456146
-458000 ekin = 0.187645727030889 | erot = 0.563352302649359 | epot = -15.3934312753016 | etot = -14.6424332456214
-459000 ekin = 0.192495880384906 | erot = 0.545453717149624 | epot = -15.380382843147 | etot = -14.6424332456124
-460000 ekin = 0.195973381637233 | erot = 0.52535459771201 | epot = -15.3637612249374 | etot = -14.6424332455881
-461000 ekin = 0.197811920991221 | erot = 0.503609203464267 | epot = -15.3438543700064 | etot = -14.642433245551
-462000 ekin = 0.197887724919133 | erot = 0.480827560284759 | epot = -15.3211485307077 | etot = -14.6424332455038
-463000 ekin = 0.196203198485173 | erot = 0.457644248439117 | epot = -15.2962806923751 | etot = -14.6424332454508
-464000 ekin = 0.192863034125905 | erot = 0.434686220431875 | epot = -15.2699824999537 | etot = -14.6424332453959
-465000 ekin = 0.188047435822221 | erot = 0.412542760093999 | epot = -15.2430234412586 | etot = -14.6424332453424
-466000 ekin = 0.181986107552774 | erot = 0.391740010674855 | epot = -15.2161593635207 | etot = -14.6424332452931
-467000 ekin = 0.174935400197985 | erot = 0.372721626737699 | epot = -15.1900902721857 | etot = -14.64243324525
-468000 ekin = 0.167159826102144 | erot = 0.355836258353897 | epot = -15.1654293296704 | etot = -14.6424332452144
-469000 ekin = 0.15891821802259 | erot = 0.341331890767446 | epot = -15.1426833539768 | etot = -14.6424332451868
-470000 ekin = 0.150454185653208 | erot = 0.329356584635644 | epot = -15.1222440154559 | etot = -14.642433245167
-471000 ekin = 0.141990180749418 | erot = 0.319964871778395 | epot = -15.1043882976824 | etot = -14.6424332451546
-472000 ekin = 0.133724353868212 | erot = 0.313128906246322 | epot = -15.089286505263 | etot = -14.6424332451484
-473000 ekin = 0.125829398101873 | erot = 0.308753392325049 | epot = -15.0770160355744 | etot = -14.6424332451474
-474000 ekin = 0.11845266636319 | erot = 0.306693264414359 | epot = -15.0675791759278 | etot = -14.6424332451502
-475000 ekin = 0.111716976218895 | erot = 0.306773053291037 | epot = -15.0609232746653 | etot = -14.6424332451553
-476000 ekin = 0.105721655633226 | erot = 0.308806833537935 | epot = -15.0569617343327 | etot = -14.6424332451616
-477000 ekin = 0.100543523675716 | erot = 0.31261761713068 | epot = -15.055594385974 | etot = -14.6424332451676
-478000 ekin = 0.0962376398644556 | erot = 0.318055055635918 | epot = -15.056725940673 | etot = -14.6424332451726
-479000 ekin = 0.0928377950023828 | erot = 0.32501035703107 | epot = -15.0602813972092 | etot = -14.6424332451757
-480000 ekin = 0.0903568546344153 | erot = 0.333427427764655 | epot = -15.0662175275757 | etot = -14.6424332451766
-481000 ekin = 0.0887871989354853 | erot = 0.343309423711623 | epot = -15.0745298678221 | etot = -14.642433245175
-482000 ekin = 0.0881016191313906 | erot = 0.354720133059459 | epot = -15.085254997362 | etot = -14.6424332451712
-483000 ekin = 0.0882551127429689 | erot = 0.367779908275294 | epot = -15.0984682661837 | etot = -14.6424332451655
-484000 ekin = 0.0891880440123854 | erot = 0.382656193510864 | epot = -15.1142774826819 | etot = -14.6424332451586
-485000 ekin = 0.0908310739090707 | erot = 0.399549033149909 | epot = -15.1328133522102 | etot = -14.6424332451512
-486000 ekin = 0.0931120890965817 | erot = 0.418672269926991 | epot = -15.1542176041678 | etot = -14.6424332451442
-487000 ekin = 0.0959650526362288 | erot = 0.440231422324977 | epot = -15.1786297200997 | etot = -14.6424332451385
-488000 ekin = 0.0993402613831306 | erot = 0.464399451388421 | epot = -15.2061729579064 | etot = -14.6424332451348
-489000 ekin = 0.103214957393528 | erot = 0.491291775407019 | epot = -15.2369399779349 | etot = -14.6424332451343
-490000 ekin = 0.107602676592561 | erot = 0.52094196550166 | epot = -15.2709778872321 | etot = -14.6424332451379
-491000 ekin = 0.112559247659633 | erot = 0.553279563919969 | epot = -15.3082720567263 | etot = -14.6424332451467
-492000 ekin = 0.118183136718381 | erot = 0.58811142531092 | epot = -15.3487278071915 | etot = -14.6424332451622
-493000 ekin = 0.124608040121107 | erot = 0.625107908280808 | epot = -15.3921491935878 | etot = -14.6424332451859
-494000 ekin = 0.131986393307422 | erot = 0.663795156036242 | epot = -15.4382147945631 | etot = -14.6424332452194
-495000 ekin = 0.140463823895352 | erot = 0.703554605722129 | epot = -15.4864516748821 | etot = -14.6424332452647
-496000 ekin = 0.150146408031556 | erot = 0.743630741562838 | epot = -15.5362103949171 | etot = -14.6424332453227
-497000 ekin = 0.16106457906773 | erot = 0.783147917316532 | epot = -15.5866457417786 | etot = -14.6424332453944
-498000 ekin = 0.173139219154639 | erot = 0.82113675497104 | epot = -15.6367092196045 | etot = -14.6424332454788
-499000 ekin = 0.186156317831581 | erot = 0.856570103854347 | epot = -15.6851596672597 | etot = -14.6424332455737
-500000 ekin = 0.19975619506813 | erot = 0.88840775827112 | epot = -15.7305971990145 | etot = -14.6424332456752
-501000 ekin = 0.213441517837533 | erot = 0.915648078729441 | epot = -15.7715228423447 | etot = -14.6424332457777
-502000 ekin = 0.226605416599146 | erot = 0.937383433645324 | epot = -15.8064220961188 | etot = -14.6424332458743
-503000 ekin = 0.238577508979602 | erot = 0.952855183120694 | epot = -15.833865938058 | etot = -14.6424332459577
-504000 ekin = 0.248682347019085 | erot = 0.961503066783805 | epot = -15.852618659824 | etot = -14.6424332460211
-505000 ekin = 0.256302488972944 | erot = 0.963003656361843 | epot = -15.8617393913939 | etot = -14.6424332460591
-506000 ekin = 0.260937583147995 | erot = 0.957293217915528 | epot = -15.8606640471316 | etot = -14.6424332460681
-507000 ekin = 0.262251679303344 | erot = 0.944571918253377 | epot = -15.8492568436041 | etot = -14.6424332460473
-508000 ekin = 0.260103184115665 | erot = 0.925288564929115 | epot = -15.8278249950432 | etot = -14.6424332459984
-509000 ekin = 0.254554875284736 | erot = 0.900107536932479 | epot = -15.7970956581425 | etot = -14.6424332459253
-510000 ekin = 0.245864483352384 | erot = 0.869861717980019 | epot = -15.7581594471659 | etot = -14.6424332458335
-511000 ekin = 0.234458914530909 | erot = 0.835496660121179 | epot = -15.7123888203816 | etot = -14.6424332457295
-512000 ekin = 0.220896820243757 | erot = 0.798011684060737 | epot = -15.6613417499247 | etot = -14.6424332456202
-513000 ekin = 0.205824805091359 | erot = 0.758403224573371 | epot = -15.6066612751765 | etot = -14.6424332455118
-514000 ekin = 0.189932244119314 | erot = 0.717614706855598 | epot = -15.5499801963845 | etot = -14.6424332454096
-515000 ekin = 0.17390874820256 | erot = 0.676495918868179 | epot = -15.4928379123889 | etot = -14.6424332453181
-516000 ekin = 0.158407108511413 | erot = 0.635773516021293 | epot = -15.4366138697731 | etot = -14.6424332452404
-517000 ekin = 0.144013350185935 | erot = 0.596033149114501 | epot = -15.3824797444789 | etot = -14.6424332451784
-518000 ekin = 0.131224514119671 | erot = 0.557712825685801 | epot = -15.3313705849381 | etot = -14.6424332451327
-519000 ekin = 0.120434042407119 | erot = 0.521106495595061 | epot = -15.283973783105 | etot = -14.6424332451028
-520000 ekin = 0.111924165177638 | erot = 0.486376443197605 | epot = -15.2407338534629 | etot = -14.6424332450877
-521000 ekin = 0.10586442481646 | erot = 0.45357280605877 | epot = -15.2018704759605 | etot = -14.6424332450853
-522000 ekin = 0.102315362067637 | erot = 0.422658367130315 | epot = -15.1674069742913 | etot = -14.6424332450933
-523000 ekin = 0.101236366465097 | erot = 0.393536647096217 | epot = -15.1372062586706 | etot = -14.6424332451092
-524000 ekin = 0.102496717236361 | erot = 0.366081244307775 | epot = -15.1110112066744 | etot = -14.6424332451302
-525000 ekin = 0.105888887335359 | erot = 0.340164343214466 | epot = -15.0884864757035 | etot = -14.6424332451537
-526000 ekin = 0.111143247849972 | erot = 0.315682368378565 | epot = -15.0692588614059 | etot = -14.6424332451774
-527000 ekin = 0.117943398961211 | erot = 0.292576937806859 | epot = -15.0529535819675 | etot = -14.6424332451994
-528000 ekin = 0.125941474254374 | erot = 0.270849598243548 | epot = -15.0392243177162 | etot = -14.6424332452183
-529000 ekin = 0.134772916008759 | erot = 0.25056931723892 | epot = -15.0277754784807 | etot = -14.642433245233
-530000 ekin = 0.144070383401968 | erot = 0.23187234065126 | epot = -15.0183759692966 | etot = -14.6424332452434
-531000 ekin = 0.153476601968784 | erot = 0.214954741433899 | epot = -15.0108645886522 | etot = -14.6424332452495
-532000 ekin = 0.162656054076994 | erot = 0.200058697647296 | epot = -15.0051479969762 | etot = -14.6424332452519
-533000 ekin = 0.171305419079581 | erot = 0.187454143182374 | epot = -15.0011928075132 | etot = -14.6424332452513
-534000 ekin = 0.179162595538561 | erot = 0.177417842692276 | epot = -14.9990136834796 | etot = -14.6424332452488
-535000 ekin = 0.186014006484957 | erot = 0.17021209444073 | epot = -14.9986593461707 | etot = -14.642433245245
-536000 ekin = 0.1916997592389 | erot = 0.166065149224443 | epot = -15.0001981537043 | etot = -14.642433245241
-537000 ekin = 0.196116169930245 | erot = 0.165155084977448 | epot = -15.003704500145 | etot = -14.6424332452373
-538000 ekin = 0.199215220532697 | erot = 0.167598364569289 | epot = -15.0092468303365 | etot = -14.6424332452345
-539000 ekin = 0.201000709668931 | erot = 0.173443713615177 | epot = -15.0168776685174 | etot = -14.6424332452333
-540000 ekin = 0.201521164037736 | erot = 0.182671367030118 | epot = -15.0266257763017 | etot = -14.6424332452339
-541000 ekin = 0.200859940141596 | erot = 0.19519721144006 | epot = -15.0384903968184 | etot = -14.6424332452367
-542000 ekin = 0.199123298889486 | erot = 0.210880936221535 | epot = -15.0524374803529 | etot = -14.6424332452418
-543000 ekin = 0.196427519384799 | erot = 0.229537017788173 | epot = -15.0683977824221 | etot = -14.6424332452491
-544000 ekin = 0.192886294946266 | erot = 0.250947202002022 | epot = -15.0862667422075 | etot = -14.6424332452592
-545000 ekin = 0.188599710888658 | erot = 0.274873110236026 | epot = -15.1059060663961 | etot = -14.6424332452714
-546000 ekin = 0.183646045244012 | erot = 0.301067663120912 | epot = -15.1271469536507 | etot = -14.6424332452858
-547000 ekin = 0.178077473819966 | erot = 0.329284179376574 | epot = -15.1497948984983 | etot = -14.6424332453018
-548000 ekin = 0.171920510268459 | erot = 0.359282253787704 | epot = -15.1736360093752 | etot = -14.6424332453191
-549000 ekin = 0.16518167057886 | erot = 0.390829837836036 | epot = -15.1984447537517 | etot = -14.6424332453368
-550000 ekin = 0.157858408655944 | erot = 0.423701326923133 | epot = -15.2239929809336 | etot = -14.6424332453545
-551000 ekin = 0.14995480900584 | erot = 0.457671882722303 | epot = -15.2500599370996 | etot = -14.6424332453714
-552000 ekin = 0.141500835822425 | erot = 0.492508662666516 | epot = -15.2764427438757 | etot = -14.6424332453867
-553000 ekin = 0.132573145480455 | erot = 0.527960055130333 | epot = -15.3029664460106 | etot = -14.6424332453998
-554000 ekin = 0.123314645146755 | erot = 0.563744383275445 | epot = -15.3294922738324 | etot = -14.6424332454102
-555000 ekin = 0.113949270900201 | erot = 0.599539792629047 | epot = -15.3559223089471 | etot = -14.6424332454179
-556000 ekin = 0.104788088804124 | erot = 0.634977129568493 | epot = -15.3821984637957 | etot = -14.6424332454231
-557000 ekin = 0.0962230654738455 | erot = 0.669637513728679 | epot = -15.4082938246296 | etot = -14.642433245427
-558000 ekin = 0.088705961438158 | erot = 0.703055990484119 | epot = -15.4341951973534 | etot = -14.6424332454312
-559000 ekin = 0.0827118847692418 | erot = 0.734732129426884 | epot = -15.4598772596337 | etot = -14.6424332454376
-560000 ekin = 0.0786899547209703 | erot = 0.764147748401053 | epot = -15.4852709485705 | etot = -14.6424332454484
-561000 ekin = 0.0770067720584858 | erot = 0.790791153077639 | epot = -15.5102311706015 | etot = -14.6424332454654
-562000 ekin = 0.0778911706718927 | erot = 0.814186471630364 | epot = -15.5345108877916 | etot = -14.6424332454893
-563000 ekin = 0.0813901113631772 | erot = 0.833925925484042 | epot = -15.5577492823671 | etot = -14.6424332455199
-564000 ekin = 0.0873448530183822 | erot = 0.849702302566594 | epot = -15.5794804011401 | etot = -14.6424332455551
-565000 ekin = 0.0953935152513702 | erot = 0.861338569498078 | epot = -15.5991653303408 | etot = -14.6424332455914
-566000 ekin = 0.105001366117373 | erot = 0.868811531658348 | epot = -15.6162461434002 | etot = -14.6424332456244
-567000 ekin = 0.115514789209081 | erot = 0.872266750929459 | epot = -15.6302147857878 | etot = -14.6424332456493
-568000 ekin = 0.12623032098928 | erot = 0.872022546762645 | epot = -15.6406861134138 | etot = -14.6424332456618
-569000 ekin = 0.136467575204533 | erot = 0.868561781939923 | epot = -15.6474626028035 | etot = -14.642433245659
-570000 ekin = 0.145634823228531 | erot = 0.862511177265096 | epot = -15.6505792461335 | etot = -14.6424332456399
-571000 ekin = 0.153278250259458 | erot = 0.854608991358708 | epot = -15.6503204872235 | etot = -14.6424332456053
-572000 ekin = 0.159109636953243 | erot = 0.845662918619347 | epot = -15.6472058011307 | etot = -14.6424332455581
-573000 ekin = 0.163011362016527 | erot = 0.836500892322521 | epot = -15.6419454998419 | etot = -14.6424332455028
-574000 ekin = 0.165021239079052 | erot = 0.827918058207678 | epot = -15.6353725427317 | etot = -14.6424332454449
-575000 ekin = 0.165302195907203 | erot = 0.820623479706266 | epot = -15.6283589210035 | etot = -14.6424332453901
-576000 ekin = 0.164102988099449 | erot = 0.815190165400521 | epot = -15.6217263988437 | etot = -14.6424332453438
-577000 ekin = 0.161716152385045 | erot = 0.81201181794545 | epot = -15.6161612156414 | etot = -14.6424332453109
-578000 ekin = 0.158438569369355 | erot = 0.811269345694715 | epot = -15.6121411603589 | etot = -14.6424332452948
-579000 ekin = 0.154538688866594 | erot = 0.812909695779921 | epot = -15.609881629944 | etot = -14.6424332452975
-580000 ekin = 0.150232988451468 | erot = 0.816638977240042 | epot = -15.6093052110108 | etot = -14.6424332453193
-581000 ekin = 0.14567280981178 | erot = 0.821931135408262 | epot = -15.610037190579 | etot = -14.6424332453589
-582000 ekin = 0.140941476788232 | erot = 0.828052590347223 | epot = -15.6114273125488 | etot = -14.6424332454134
-583000 ekin = 0.136060602595893 | erot = 0.83410224689192 | epot = -15.6125960949662 | etot = -14.6424332454784
-584000 ekin = 0.131003759893424 | erot = 0.839065139153169 | epot = -15.6125021445953 | etot = -14.6424332455487
-585000 ekin = 0.125715216480054 | erot = 0.841876757443394 | epot = -15.6100252195419 | etot = -14.6424332456185
-586000 ekin = 0.120131224766288 | erot = 0.841493945660771 | epot = -15.6040584161087 | etot = -14.6424332456817
-587000 ekin = 0.114201380569865 | erot = 0.836967317747604 | epot = -15.5936019440502 | etot = -14.6424332457327
-588000 ekin = 0.107907808224942 | erot = 0.827509595977129 | epot = -15.5778506499689 | etot = -14.6424332457668
-589000 ekin = 0.101280337908464 | erot = 0.812554260667739 | epot = -15.5562678443567 | etot = -14.6424332457805
-590000 ekin = 0.0944063548781473 | erot = 0.791799488415124 | epot = -15.5286390890653 | etot = -14.642433245772
-591000 ekin = 0.0874345511051118 | erot = 0.765233519218442 | epot = -15.4951013160646 | etot = -14.6424332457411
-592000 ekin = 0.0805723392090093 | erot = 0.733139214281049 | epot = -15.4561447991793 | etot = -14.6424332456893
-593000 ekin = 0.074077159409156 | erot = 0.696077455345262 | epot = -15.4125878603743 | etot = -14.6424332456198
-594000 ekin = 0.068242308961577 | erot = 0.65485096335545 | epot = -15.3655265178543 | etot = -14.6424332455373
-595000 ekin = 0.0633782539035074 | erot = 0.610451848321685 | epot = -15.3162633476722 | etot = -14.642433245447
-596000 ekin = 0.059790654067382 | erot = 0.563997548399928 | epot = -15.2662214478224 | etot = -14.6424332453551
-597000 ekin = 0.0577565493651041 | erot = 0.516660644083728 | epot = -15.2168504387162 | etot = -14.6424332452674
-598000 ekin = 0.0575003158564816 | erot = 0.469598294353669 | epot = -15.1695318553997 | etot = -14.6424332451895
-599000 ekin = 0.0591710965315296 | erot = 0.423886769451575 | epot = -15.1254911111095 | etot = -14.6424332451264
-600000 ekin = 0.0628234356919141 | erot = 0.380465849282312 | epot = -15.0857225300557 | etot = -14.6424332450815
-601000 ekin = 0.0684027903404326 | erot = 0.340096852290174 | epot = -15.0509328876876 | etot = -14.642433245057
-602000 ekin = 0.0757374499151583 | erot = 0.303336891510099 | epot = -15.0215075864787 | etot = -14.6424332450534
-603000 ekin = 0.0845381560125233 | erot = 0.270530726253805 | epot = -14.9975021273362 | etot = -14.6424332450699
-604000 ekin = 0.0944063594091485 | erot = 0.24182034796485 | epot = -14.9786599524776 | etot = -14.6424332451036
-605000 ekin = 0.104851562461312 | erot = 0.21717122479241 | epot = -14.964456032404 | etot = -14.6424332451503
-606000 ekin = 0.115317556389988 | erot = 0.196412930357425 | epot = -14.9541637319519 | etot = -14.6424332452045
-607000 ekin = 0.125216580352841 | erot = 0.179290709848654 | epot = -14.9469405354616 | etot = -14.6424332452601
-608000 ekin = 0.133969542489582 | erot = 0.165523445158815 | epot = -14.9419262329591 | etot = -14.6424332453107
-609000 ekin = 0.141049537027062 | erot = 0.154862582266164 | epot = -14.9383453646429 | etot = -14.6424332453497
-610000 ekin = 0.14602509517412 | erot = 0.147146040889398 | epot = -14.9356043814356 | etot = -14.642433245372
-611000 ekin = 0.148599079333681 | erot = 0.142341118194548 | epot = -14.9333734429023 | etot = -14.6424332453741
-612000 ekin = 0.148639027540064 | erot = 0.140571068728133 | epot = -14.9316433416223 | etot = -14.6424332453541
-613000 ekin = 0.146195193891214 | erot = 0.142121441396099 | epot = -14.9307498806002 | etot = -14.6424332453129
-614000 ekin = 0.141503544703139 | erot = 0.14742429365942 | epot = -14.9313610836163 | etot = -14.6424332452537
-615000 ekin = 0.134972482668015 | erot = 0.157020849768272 | epot = -14.934426577618 | etot = -14.6424332451817
-616000 ekin = 0.127153892886365 | erot = 0.171505679771465 | epot = -14.941092817762 | etot = -14.6424332451042
-617000 ekin = 0.118700960496657 | erot = 0.191457667913342 | epot = -14.9525918734391 | etot = -14.6424332450291
-618000 ekin = 0.110316794781996 | erot = 0.217364584488773 | epot = -14.9701146242354 | etot = -14.6424332449646
-619000 ekin = 0.102698942666763 | erot = 0.249548776229937 | epot = -14.9946809638152 | etot = -14.6424332449185
-620000 ekin = 0.0964852203328184 | erot = 0.288101317488974 | epot = -15.0270197827188 | etot = -14.642433244897
-621000 ekin = 0.0922059091543981 | erot = 0.332831044361854 | epot = -15.0674701984207 | etot = -14.6424332449044
-622000 ekin = 0.0902463647122994 | erot = 0.383233451857257 | epot = -15.1159130615124 | etot = -14.6424332449428
-623000 ekin = 0.0908226920728218 | erot = 0.438482716260173 | epot = -15.1717386533448 | etot = -14.6424332450118
-624000 ekin = 0.0939716062548917 | erot = 0.497448307332085 | epot = -15.2338531586955 | etot = -14.6424332451085
-625000 ekin = 0.099554161125272 | erot = 0.558735886776433 | epot = -15.3007232931297 | etot = -14.642433245228
-626000 ekin = 0.107271859328493 | erot = 0.620750477448093 | epot = -15.37045558214 | etot = -14.6424332453634
-627000 ekin = 0.116692826740208 | erot = 0.681778220892823 | epot = -15.4409042931397 | etot = -14.6424332455067
-628000 ekin = 0.127285245275883 | erot = 0.740081431761517 | epot = -15.5097999226863 | etot = -14.6424332456489
-629000 ekin = 0.138455039155814 | erot = 0.794000196763232 | epot = -15.5748884817003 | etot = -14.6424332457813
-630000 ekin = 0.14958484293868 | erot = 0.84205264023402 | epot = -15.6340707290682 | etot = -14.6424332458955
-631000 ekin = 0.160071499854196 | erot = 0.883025442873215 | epot = -15.6855301887124 | etot = -14.642433245985
-632000 ekin = 0.169359720293525 | erot = 0.916046503423099 | epot = -15.7278394697615 | etot = -14.6424332460449
-633000 ekin = 0.176970053692886 | erot = 0.940632922938969 | epot = -15.7600362227044 | etot = -14.6424332460726
-634000 ekin = 0.182519961289899 | erot = 0.956709735133559 | epot = -15.7816629424915 | etot = -14.642433246068
-635000 ekin = 0.185737466035222 | erot = 0.96459776020741 | epot = -15.7927684722762 | etot = -14.6424332460336
-636000 ekin = 0.186467519302543 | erot = 0.964972204258758 | epot = -15.7938729695347 | etot = -14.6424332459734
-637000 ekin = 0.184671774603421 | erot = 0.95879666038002 | epot = -15.7859016808768 | etot = -14.6424332458934
-638000 ekin = 0.180422825776731 | erot = 0.947239527077254 | epot = -15.770095598654 | etot = -14.6424332458
-639000 ekin = 0.173894119063323 | erot = 0.931581224200984 | epot = -15.7479085889646 | etot = -14.6424332457002
-640000 ekin = 0.165346701826108 | erot = 0.913120838758361 | epot = -15.720900786185 | etot = -14.6424332456005
-641000 ekin = 0.155113786101913 | erot = 0.893090060094541 | epot = -15.6906370917029 | etot = -14.6424332455064
-642000 ekin = 0.14358386924239 | erot = 0.872580710310639 | epot = -15.6585978249755 | etot = -14.6424332454225
-643000 ekin = 0.131182953687752 | erot = 0.852490168058137 | epot = -15.6261063670979 | etot = -14.642433245352
-644000 ekin = 0.118356305759434 | erot = 0.833486853993186 | epot = -15.5942764050496 | etot = -14.642433245297
-645000 ekin = 0.105550209083476 | erot = 0.815995971214683 | epot = -15.5639794255563 | etot = -14.6424332452581
-646000 ekin = 0.0931942744180483 | erot = 0.800204061932059 | epot = -15.5358315815852 | etot = -14.6424332452351
-647000 ekin = 0.0816850001789074 | erot = 0.786079744440671 | epot = -15.5101979898462 | etot = -14.6424332452266
-648000 ekin = 0.0713713598429194 | erot = 0.773407243191889 | epot = -15.4872118482656 | etot = -14.6424332452308
-649000 ekin = 0.0625431628711588 | erot = 0.761828976528596 | epot = -15.4668053846449 | etot = -14.6424332452451
-650000 ekin = 0.0554227735501149 | erot = 0.750893453411355 | epot = -15.4487494722281 | etot = -14.6424332452667
-651000 ekin = 0.0501605027659971 | erot = 0.740104978445364 | epot = -15.4326987265038 | etot = -14.6424332452925
-652000 ekin = 0.0468336713668983 | erot = 0.728972100417351 | epot = -15.418239017104 | etot = -14.6424332453198
-653000 ekin = 0.0454490492583018 | erot = 0.717052285941663 | epot = -15.4049345805457 | etot = -14.6424332453457
-654000 ekin = 0.0459481524955995 | erot = 0.703990869780714 | epot = -15.3923722676442 | etot = -14.6424332453679
-655000 ekin = 0.0482147495301528 | erot = 0.68955283510374 | epot = -15.3802008300183 | etot = -14.6424332453844
-656000 ekin = 0.0520838761279946 | erot = 0.67364633274675 | epot = -15.3681634542684 | etot = -14.6424332453937
-657000 ekin = 0.0573516620867051 | erot = 0.656337023113083 | epot = -15.3561219305946 | etot = -14.6424332453948
-658000 ekin = 0.0637853134946618 | erot = 0.63785234821795 | epot = -15.3440709071001 | etot = -14.6424332453875
-659000 ekin = 0.0711326702887102 | erot = 0.618574815847016 | epot = -15.332140731508 | etot = -14.6424332453723
-660000 ekin = 0.0791308828116018 | erot = 0.599023454708778 | epot = -15.3205875828711 | etot = -14.6424332453507
-661000 ekin = 0.0875139366244703 | erot = 0.579822939748203 | epot = -15.3097701216976 | etot = -14.6424332453249
-662000 ekin = 0.096019000420537 | erot = 0.561660610348982 | epot = -15.3001128560675 | etot = -14.642433245298
-663000 ekin = 0.104391848885278 | erot = 0.545232746056464 | epot = -15.2920578402152 | etot = -14.6424332452734
-664000 ekin = 0.112391863389549 | erot = 0.531182949320099 | epot = -15.2860080579647 | etot = -14.6424332452551
-665000 ekin = 0.119797262719822 | erot = 0.520037124798772 | epot = -15.2822676327651 | etot = -14.6424332452465
-666000 ekin = 0.12641119006126 | erot = 0.512141060962442 | epot = -15.2809854962746 | etot = -14.6424332452509
-667000 ekin = 0.132069035722124 | erot = 0.507607681730339 | epot = -15.2821099627223 | etot = -14.6424332452698
-668000 ekin = 0.136646914538571 | erot = 0.506281315754969 | epot = -15.2853614755973 | etot = -14.6424332453038
-669000 ekin = 0.140070616008918 | erot = 0.507725566171611 | epot = -15.2902294275316 | etot = -14.6424332453511
-670000 ekin = 0.142323740902303 | erot = 0.511239425097838 | epot = -15.2959964114084 | etot = -14.6424332454083
-671000 ekin = 0.143453306298645 | erot = 0.515903234043348 | epot = -15.3017897858128 | etot = -14.6424332454708
-672000 ekin = 0.143571012728205 | erot = 0.520652256715801 | epot = -15.3066565149767 | etot = -14.6424332455327
-673000 ekin = 0.142848733833195 | erot = 0.524371563354086 | epot = -15.309653542775 | etot = -14.6424332455877
-674000 ekin = 0.141507613274639 | erot = 0.52600236292734 | epot = -15.3099432218318 | etot = -14.6424332456299
-675000 ekin = 0.139801302823377 | erot = 0.524647629020981 | epot = -15.306882177499 | etot = -14.6424332456547
-676000 ekin = 0.137995095209425 | erot = 0.519664439037895 | epot = -15.3000927799066 | etot = -14.6424332456593
-677000 ekin = 0.136343677285032 | erot = 0.510732098514586 | epot = -15.2895090214423 | etot = -14.6424332456427
-678000 ekin = 0.135070664123505 | erot = 0.497888575253489 | epot = -15.2753924849828 | etot = -14.6424332456058
-679000 ekin = 0.134352810446744 | erot = 0.481532294130089 | epot = -15.2583183501281 | etot = -14.6424332455513
-680000 ekin = 0.134310862658471 | erot = 0.462390968603499 | epot = -15.2391350767451 | etot = -14.6424332454831
-681000 ekin = 0.135007638926492 | erot = 0.441462941783694 | epot = -15.2189038261163 | etot = -14.6424332454061
-682000 ekin = 0.136452461528385 | erot = 0.419938865037324 | epot = -15.198824571891 | etot = -14.6424332453253
-683000 ekin = 0.138609887401928 | erot = 0.399112293315509 | epot = -15.1801554259633 | etot = -14.6424332452459
-684000 ekin = 0.141410065652186 | erot = 0.380287181762815 | epot = -15.1641304925878 | etot = -14.6424332451728
-685000 ekin = 0.144758102725877 | erot = 0.364688846300047 | epot = -15.1518801941366 | etot = -14.6424332451107
-686000 ekin = 0.148540467122571 | erot = 0.353383275615104 | epot = -15.1443569878014 | etot = -14.6424332450637
-687000 ekin = 0.152627512101204 | erot = 0.347208212231211 | epot = -15.1422689693677 | etot = -14.6424332450353
-688000 ekin = 0.156872371009938 | erot = 0.346718408271002 | epot = -15.1460240243092 | etot = -14.6424332450283
-689000 ekin = 0.161107527975608 | erot = 0.352146941114583 | epot = -15.1556877141345 | etot = -14.6424332450443
-690000 ekin = 0.165141087380569 | erot = 0.363384304940391 | epot = -15.1709586374048 | etot = -14.6424332450838
-691000 ekin = 0.168755042648096 | erot = 0.379976931153895 | epot = -15.1911652189474 | etot = -14.6424332451454
-692000 ekin = 0.171707649701853 | erot = 0.401146558394068 | epot = -15.2152874533221 | etot = -14.6424332452262
-693000 ekin = 0.173741393440484 | erot = 0.425831232783826 | epot = -15.2420058715458 | etot = -14.6424332453215
-694000 ekin = 0.174597110621515 | erot = 0.452747528134271 | epot = -15.2697778841807 | etot = -14.642433245425
-695000 ekin = 0.174033757468476 | erot = 0.480471830915694 | epot = -15.2969388339131 | etot = -14.6424332455289
-696000 ekin = 0.171852263360651 | erot = 0.50753639815094 | epot = -15.3218219071367 | etot = -14.6424332456251
-697000 ekin = 0.167921065286663 | erot = 0.532533688685253 | epot = -15.3428879996771 | etot = -14.6424332457052
-698000 ekin = 0.162200409472774 | erot = 0.554220619917019 | epot = -15.3588542751517 | etot = -14.6424332457619
-699000 ekin = 0.154762415711575 | erot = 0.571613361019907 | epot = -15.368809022521 | etot = -14.6424332457895
-700000 ekin = 0.145804230005083 | erot = 0.584063387080077 | epot = -15.3723008628696 | etot = -14.6424332457845
-701000 ekin = 0.135652269555388 | erot = 0.591306922713827 | epot = -15.3693924380153 | etot = -14.6424332457461
-702000 ekin = 0.124756460204868 | erot = 0.593482464342007 | epot = -15.3606721702233 | etot = -14.6424332456764
-703000 ekin = 0.113674325949345 | erot = 0.591114401850601 | epot = -15.3472219733802 | etot = -14.6424332455803
-704000 ekin = 0.103045675944418 | erot = 0.585064323190893 | epot = -15.3305432445999 | etot = -14.6424332454646
-705000 ekin = 0.0935593581959002 | erot = 0.576454826529687 | epot = -15.3124474300636 | etot = -14.6424332453381
-706000 ekin = 0.0859140824288037 | erot = 0.566573150252357 | epot = -15.2949204778913 | etot = -14.6424332452102
-707000 ekin = 0.0807756759567911 | erot = 0.55676342760568 | epot = -15.2799723486533 | etot = -14.6424332450908
-708000 ekin = 0.0787333622616226 | erot = 0.548316855287879 | epot = -15.2694834625385 | etot = -14.642433244989
-709000 ekin = 0.0802577669172481 | erot = 0.542368667950794 | epot = -15.2650596797808 | etot = -14.6424332449128
-710000 ekin = 0.0856633545554356 | erot = 0.539809747046207 | epot = -15.2679063464701 | etot = -14.6424332448684
-711000 ekin = 0.0950778519056364 | erot = 0.541219180888258 | epot = -15.2787302776538 | etot = -14.6424332448599
-712000 ekin = 0.108420876625278 | erot = 0.546822307908264 | epot = -15.2976764294222 | etot = -14.6424332448887
-713000 ekin = 0.125393451698083 | erot = 0.556476834654375 | epot = -15.3243035313063 | etot = -14.6424332449538
-714000 ekin = 0.145479367624718 | erot = 0.569687600115898 | epot = -15.3576002127924 | etot = -14.6424332450518
-715000 ekin = 0.167958541120058 | erot = 0.585648522299604 | epot = -15.3960403085967 | etot = -14.642433245177
-716000 ekin = 0.191931735854316 | erot = 0.603308292527971 | epot = -15.4376732737042 | etot = -14.642433245322
-717000 ekin = 0.216355400179798 | erot = 0.621454592033853 | epot = -15.4802432376916 | etot = -14.642433245478
-718000 ekin = 0.240085056513101 | erot = 0.638810139728773 | epot = -15.5213284418773 | etot = -14.6424332456354
-719000 ekin = 0.2619256985777 | erot = 0.654132895983971 | epot = -15.5584918403466 | etot = -14.6424332457849
-720000 ekin = 0.28068796931356 | erot = 0.666312379865739 | epot = -15.5894335950965 | etot = -14.6424332459173
-721000 ekin = 0.29524934559066 | erot = 0.67445438592732 | epot = -15.6121369775421 | etot = -14.6424332460241
-722000 ekin = 0.304619886334692 | erot = 0.677947410255783 | epot = -15.6250005426889 | etot = -14.6424332460984
-723000 ekin = 0.308011983728305 | erot = 0.676505724572205 | epot = -15.6269509544349 | etot = -14.6424332461343
-724000 ekin = 0.304912667283982 | erot = 0.670186105902464 | epot = -15.6175320193144 | etot = -14.6424332461279
-725000 ekin = 0.295155116710403 | erot = 0.659377522493332 | epot = -15.5969658852807 | etot = -14.642433246077
-726000 ekin = 0.278983134898141 | erot = 0.64476536316321 | epot = -15.566181744043 | etot = -14.6424332459817
-727000 ekin = 0.257098790791632 | erot = 0.627273860368463 | epot = -15.5268058970053 | etot = -14.6424332458452
-728000 ekin = 0.230680158271491 | erot = 0.607992016186509 | epot = -15.481105420132 | etot = -14.642433245674
-729000 ekin = 0.201354496272656 | erot = 0.588089464040682 | epot = -15.431877205792 | etot = -14.6424332454786
-730000 ekin = 0.171114103974891 | erot = 0.568729214721915 | epot = -15.3822765639702 | etot = -14.6424332452734
-731000 ekin = 0.142168923907701 | erot = 0.550984135076555 | epot = -15.3355863040604 | etot = -14.6424332450762
-732000 ekin = 0.116742007096137 | erot = 0.53576334904922 | epot = -15.2949386010513 | etot = -14.642433244906
-733000 ekin = 0.0968293027534553 | erot = 0.523753647326354 | epot = -15.263016194861 | etot = -14.6424332447811
-734000 ekin = 0.0839596135584523 | erot = 0.515379592342376 | epot = -15.2417724506166 | etot = -14.6424332447158
-735000 ekin = 0.0789983701763479 | erot = 0.510784464198715 | epot = -15.2322160790922 | etot = -14.6424332447172
-736000 ekin = 0.0820355551921709 | erot = 0.50983264226798 | epot = -15.2343014422443 | etot = -14.6424332447842
-737000 ekin = 0.0923827123855584 | erot = 0.512132550856096 | epot = -15.2469485081487 | etot = -14.6424332449071
-738000 ekin = 0.108680448513224 | erot = 0.517077971027258 | epot = -15.2681916646102 | etot = -14.6424332450697
-739000 ekin = 0.129093715682814 | erot = 0.523904364925766 | epot = -15.2954313258602 | etot = -14.6424332452517
-740000 ekin = 0.15155527779348 | erot = 0.531755895778197 | epot = -15.3257444190044 | etot = -14.6424332454328
-741000 ekin = 0.174012721806218 | erot = 0.539758083451595 | epot = -15.3562040508525 | etot = -14.6424332455947
-742000 ekin = 0.194640916831006 | erot = 0.547090549697286 | epot = -15.3841647122521 | etot = -14.6424332457238
-743000 ekin = 0.211995737398214 | erot = 0.553054125335325 | epot = -15.4074831085448 | etot = -14.6424332458113
-744000 ekin = 0.225100508722262 | erot = 0.557126762307569 | epot = -15.4246605168834 | etot = -14.6424332458535
-745000 ekin = 0.233469424486088 | erot = 0.559003260237168 | epot = -15.4349059305748 | etot = -14.6424332458516
-746000 ekin = 0.237079913464344 | erot = 0.558614810498451 | epot = -15.4381279697727 | etot = -14.6424332458099
-747000 ekin = 0.236308652984203 | erot = 0.556125790081759 | epot = -15.4348676888019 | etot = -14.6424332457359
-748000 ekin = 0.231845097887216 | erot = 0.551907079329399 | epot = -15.4261854228557 | etot = -14.6424332456391
-749000 ekin = 0.224593843483544 | erot = 0.546487360029099 | epot = -15.4135144490426 | etot = -14.64243324553
-750000 ekin = 0.215574369391573 | erot = 0.540486233484455 | epot = -15.3984938482957 | etot = -14.6424332454197
-751000 ekin = 0.205824583426189 | erot = 0.534535356763915 | epot = -15.382793185509 | etot = -14.6424332453189
-752000 ekin = 0.196313335741652 | erot = 0.529195815217452 | epot = -15.3679423961962 | etot = -14.6424332452371
-753000 ekin = 0.18786647578713 | erot = 0.524881252730246 | epot = -15.3551809736993 | etot = -14.6424332451819
-754000 ekin = 0.181110613625679 | erot = 0.521796491095261 | epot = -15.3453403498786 | etot = -14.6424332451577
-755000 ekin = 0.176438042203775 | erot = 0.519900210803555 | epot = -15.338771498173 | etot = -14.6424332451657
-756000 ekin = 0.173994962646467 | erot = 0.518897676280472 | epot = -15.3353258841305 | etot = -14.6424332452036
-757000 ekin = 0.17369319027005 | erot = 0.518265706176924 | epot = -15.3343921417126 | etot = -14.6424332452657
-758000 ekin = 0.175243155014308 | erot = 0.517307659815071 | epot = -15.3349840601729 | etot = -14.6424332453435
-759000 ekin = 0.178203703092603 | erot = 0.515231902157245 | epot = -15.3358688506773 | etot = -14.6424332454274
-760000 ekin = 0.182042463548514 | erot = 0.511243837941253 | epot = -15.3357195469971 | etot = -14.6424332455073
-761000 ekin = 0.186199747761112 | erot = 0.504639825539833 | epot = -15.3332728188749 | etot = -14.642433245574
-762000 ekin = 0.190149235945201 | erot = 0.494891409026379 | epot = -15.3274738905916 | etot = -14.64243324562
-763000 ekin = 0.19344992109476 | erot = 0.481710238280289 | epot = -15.3175934050153 | etot = -14.6424332456403
-764000 ekin = 0.195785552426666 | erot = 0.465087294345553 | epot = -15.3033060924049 | etot = -14.6424332456327
-765000 ekin = 0.196989678185073 | erot = 0.445303873487137 | epot = -15.2847267972699 | etot = -14.6424332455977
-766000 ekin = 0.197055919183212 | erot = 0.42291544028835 | epot = -15.2624046050097 | etot = -14.6424332455381
-767000 ekin = 0.196134076494303 | erot = 0.398712320920496 | epot = -15.2372796428733 | etot = -14.6424332454585
-768000 ekin = 0.194513096653068 | erot = 0.373662938956883 | epot = -15.2106092809751 | etot = -14.6424332453652
-769000 ekin = 0.192592017627892 | erot = 0.348845887484768 | epot = -15.1838711503777 | etot = -14.6424332452651
-770000 ekin = 0.190840163687176 | erot = 0.325376840212375 | epot = -15.1586502490656 | etot = -14.642433245166
-771000 ekin = 0.18974839722849 | erot = 0.304335529900748 | epot = -15.1365171722051 | etot = -14.6424332450758
-772000 ekin = 0.189774341851785 | erot = 0.286697153922276 | epot = -15.1189047407762 | etot = -14.6424332450021
-773000 ekin = 0.191286034501687 | erot = 0.273271857837846 | epot = -15.1069911372907 | etot = -14.6424332449512
-774000 ekin = 0.194510000609648 | erot = 0.264655458971537 | epot = -15.1015987045095 | etot = -14.6424332449283
-775000 ekin = 0.199490639679984 | erot = 0.26119419315712 | epot = -15.1031180777729 | etot = -14.6424332449358
-776000 ekin = 0.206067477066117 | erot = 0.262965803936521 | epot = -15.1114665259767 | etot = -14.642433244974
-777000 ekin = 0.213875019086253 | erot = 0.26977856841343 | epot = -15.1260868325399 | etot = -14.6424332450402
-778000 ekin = 0.222366868965248 | erot = 0.28118879067645 | epot = -15.1459889047707 | etot = -14.642433245129
-779000 ekin = 0.230862102269003 | erot = 0.296535944175655 | epot = -15.1698312916776 | etot = -14.642433245233
-780000 ekin = 0.238608567019459 | erot = 0.314993169090484 | epot = -15.1960349814533 | etot = -14.6424332453433
-781000 ekin = 0.244855557741724 | erot = 0.335629445234017 | epot = -15.2229182484265 | etot = -14.6424332454508
-782000 ekin = 0.248927612478539 | erot = 0.357478674283243 | epot = -15.2488395323083 | etot = -14.6424332455465
-783000 ekin = 0.250291897529527 | erot = 0.379610269023874 | epot = -15.2723354121762 | etot = -14.6424332456228
-784000 ekin = 0.248613283253061 | erot = 0.401195731117841 | epot = -15.2922422600443 | etot = -14.6424332456734
-785000 ekin = 0.243793133450601 | erot = 0.421566090461024 | epot = -15.307792469606 | etot = -14.6424332456943
-786000 ekin = 0.235989501852303 | erot = 0.440255905201143 | epot = -15.3186786527374 | etot = -14.6424332456839
-787000 ekin = 0.225617610784108 | erot = 0.457030673426751 | epot = -15.3250815298537 | etot = -14.6424332456428
-788000 ekin = 0.213330260901183 | erot = 0.471895861690619 | epot = -15.3276593681661 | etot = -14.6424332455743
-789000 ekin = 0.199978499676554 | erot = 0.485087183878154 | epot = -15.3274989290383 | etot = -14.6424332454836
-790000 ekin = 0.186553834702685 | erot = 0.49704314123859 | epot = -15.3260302213197 | etot = -14.6424332453784
-791000 ekin = 0.1741147667921 | erot = 0.50836204856622 | epot = -15.3249100606257 | etot = -14.6424332452674
-792000 ekin = 0.163702420431701 | erot = 0.51974673917794 | epot = -15.3258824047698 | etot = -14.6424332451602
-793000 ekin = 0.156252224966457 | erot = 0.531940822987137 | epot = -15.3306262930203 | etot = -14.6424332450667
-794000 ekin = 0.152510350035464 | erot = 0.545660777313288 | epot = -15.3406043723442 | etot = -14.6424332449954
-795000 ekin = 0.152964251159109 | erot = 0.561528326979684 | epot = -15.3569258230922 | etot = -14.6424332449534
-796000 ekin = 0.157795747358515 | erot = 0.580007578776928 | epot = -15.3802365710806 | etot = -14.6424332449452
-797000 ekin = 0.166862457859355 | erot = 0.601351255568643 | epot = -15.4106469584005 | etot = -14.6424332449725
-798000 ekin = 0.179709603433533 | erot = 0.625560121844511 | epot = -15.4477029703124 | etot = -14.6424332450343
-799000 ekin = 0.195609966062582 | erot = 0.652359247175382 | epot = -15.4904024583648 | etot = -14.6424332451268
-800000 ekin = 0.21362615879192 | erot = 0.681194021872161 | epot = -15.5372534259079 | etot = -14.6424332452438
-801000 ekin = 0.232687040194013 | erot = 0.711247726384676 | epot = -15.5863680119565 | etot = -14.6424332453778
-802000 ekin = 0.251669429106418 | erot = 0.741480919833798 | epot = -15.6355835944601 | etot = -14.6424332455199
-803000 ekin = 0.269477067858474 | erot = 0.770691008418421 | epot = -15.6826013219377 | etot = -14.6424332456608
-804000 ekin = 0.285110541457613 | erot = 0.797588259155307 | epot = -15.7251320464044 | etot = -14.6424332457915
-805000 ekin = 0.297723982505881 | erot = 0.820882528796191 | epot = -15.7610397572058 | etot = -14.6424332459037
-806000 ekin = 0.306666387686681 | erot = 0.839373432909927 | epot = -15.7884730665872 | etot = -14.6424332459906
-807000 ekin = 0.31150697555513 | erot = 0.852035914442321 | epot = -15.8059761360442 | etot = -14.6424332460468
-808000 ekin = 0.312045176252278 | erot = 0.858093398524838 | epot = -15.8125718208465 | etot = -14.6424332460693
-809000 ekin = 0.308306642386273 | erot = 0.857071970755581 | epot = -15.8078118591994 | etot = -14.6424332460575
-810000 ekin = 0.300527220558769 | erot = 0.848831113926185 | epot = -15.7917915804976 | etot = -14.6424332460127
-811000 ekin = 0.289127204418015 | erot = 0.833569138620148 | epot = -15.7651295889766 | etot = -14.6424332459384
-812000 ekin = 0.274678427598496 | erot = 0.811804116491607 | epot = -15.7289157899298 | etot = -14.6424332458397
-813000 ekin = 0.257866835579426 | erot = 0.784333459541846 | epot = -15.684633540844 | etot = -14.6424332457228
-814000 ekin = 0.23945308058931 | erot = 0.752176980196106 | epot = -15.63406330638 | etot = -14.6424332455946
-815000 ekin = 0.220233415146519 | erot = 0.716509170266752 | epot = -15.5791758308753 | etot = -14.642433245462
-816000 ekin = 0.201002751041399 | erot = 0.678586569748396 | epot = -15.5220225661216 | etot = -14.6424332453318
-817000 ekin = 0.18252126107505 | erot = 0.639675603865343 | epot = -15.4646301101503 | etot = -14.6424332452099
-818000 ekin = 0.165485401522846 | erot = 0.600985363831713 | epot = -15.4089040104561 | etot = -14.6424332451015
-819000 ekin = 0.150503789775747 | erot = 0.563608719249245 | epot = -15.3565457540357 | etot = -14.6424332450107
-820000 ekin = 0.138078032174272 | erot = 0.528474068971833 | epot = -15.3089853460868 | etot = -14.6424332449407
-821000 ekin = 0.128588386726511 | erot = 0.496309093116561 | epot = -15.2673307247364 | etot = -14.6424332448933
-822000 ekin = 0.122284066133867 | erot = 0.467617125513717 | epot = -15.2323344365172 | etot = -14.6424332448696
-823000 ekin = 0.119278020922156 | erot = 0.442666228475767 | epot = -15.2043774942676 | etot = -14.6424332448697
-824000 ekin = 0.11954615860232 | erot = 0.421490682734675 | epot = -15.1834700862293 | etot = -14.6424332448923
-825000 ekin = 0.122931110514063 | erot = 0.403904342218782 | epot = -15.1692686976681 | etot = -14.6424332449353
-826000 ekin = 0.129150803764736 | erot = 0.389525074994087 | epot = -15.1611091237546 | etot = -14.6424332449958
-827000 ekin = 0.13781217640048 | erot = 0.377809252263739 | epot = -15.1580546737341 | etot = -14.6424332450699
-828000 ekin = 0.148430331610552 | erot = 0.368094906955303 | epot = -15.1589584837189 | etot = -14.642433245153
-829000 ekin = 0.160453205764678 | erot = 0.359651737503965 | epot = -15.1625381885083 | etot = -14.6424332452397
-830000 ekin = 0.173291382900488 | erot = 0.351735589536941 | epot = -15.1674602177616 | etot = -14.6424332453242
-831000 ekin = 0.186352012967306 | erot = 0.343644456321439 | epot = -15.1724297146895 | etot = -14.6424332454008
-832000 ekin = 0.199074924610257 | erot = 0.334772487912775 | epot = -15.1762806579872 | etot = -14.6424332454642
-833000 ekin = 0.21096808488557 | erot = 0.324658115180945 | epot = -15.1780594455761 | etot = -14.6424332455096
-834000 ekin = 0.221638757262048 | erot = 0.313022323435154 | epot = -15.1770943262313 | etot = -14.6424332455341
-835000 ekin = 0.230816330006817 | erot = 0.299793483320239 | epot = -15.1730430588632 | etot = -14.6424332455362
-836000 ekin = 0.238363132178598 | erot = 0.285116039955304 | epot = -15.1659124176506 | etot = -14.6424332455167
-837000 ekin = 0.244270841534601 | erot = 0.269341751255032 | epot = -15.1560458382682 | etot = -14.6424332454786
-838000 ekin = 0.248642320238311 | erot = 0.253003904100191 | epot = -15.1440794697648 | etot = -14.6424332454263
-839000 ekin = 0.251661569329026 | erot = 0.236776758984402 | epot = -15.1308715736792 | etot = -14.6424332453657
-840000 ekin = 0.253557306828186 | erot = 0.221424057159563 | epot = -15.1174146092908 | etot = -14.6424332453031
-841000 ekin = 0.254567562695226 | erot = 0.207741475742368 | epot = -15.1047422836813 | etot = -14.6424332452437
-842000 ekin = 0.254912814680658 | erot = 0.196498262353642 | epot = -15.0938443222261 | etot = -14.6424332451918
-843000 ekin = 0.254783130761356 | erot = 0.188382921786835 | epot = -15.0855992976984 | etot = -14.6424332451502
-844000 ekin = 0.254340789692271 | erot = 0.183956927272144 | epot = -15.0807309620841 | etot = -14.6424332451197
-845000 ekin = 0.253734932885291 | erot = 0.183619247980767 | epot = -15.0797874259665 | etot = -14.6424332451004
-846000 ekin = 0.253120504189352 | erot = 0.187583282240028 | epot = -15.083137031521 | etot = -14.6424332450917
-847000 ekin = 0.252671650081555 | erot = 0.195866742639204 | epot = -15.0909716378138 | etot = -14.6424332450931
-848000 ekin = 0.252580915304149 | erot = 0.20829422246311 | epot = -15.1033083828722 | etot = -14.6424332451049
-849000 ekin = 0.253039966843155 | erot = 0.224511555531671 | epot = -15.1199847675026 | etot = -14.6424332451278
-850000 ekin = 0.254204001794827 | erot = 0.244010590097553 | epot = -15.1406478370548 | etot = -14.6424332451625
-851000 ekin = 0.256148339024765 | erot = 0.266162563602365 | epot = -15.1647441478362 | etot = -14.6424332452091
-852000 ekin = 0.258829686440353 | erot = 0.290257858698016 | epot = -15.1915207904047 | etot = -14.6424332452664
-853000 ekin = 0.262064657830116 | erot = 0.315549558167712 | epot = -15.2200474613291 | etot = -14.6424332453313
-854000 ekin = 0.265534116125784 | erot = 0.341297947736661 | epot = -15.2492653092617 | etot = -14.6424332453992
-855000 ekin = 0.268815174658043 | erot = 0.366813004431579 | epot = -15.2780614245539 | etot = -14.6424332454642
-856000 ekin = 0.271435486960036 | erot = 0.391492007902628 | epot = -15.3053607403828 | etot = -14.6424332455201
-857000 ekin = 0.272939108069001 | erot = 0.414849750475152 | epot = -15.3302221041057 | etot = -14.6424332455615
-858000 ekin = 0.272951155045922 | erot = 0.43653939069034 | epot = -15.3519237913207 | etot = -14.6424332455845
-859000 ekin = 0.271229880682349 | erot = 0.45636275006221 | epot = -15.3700258763315 | etot = -14.6424332455869
-860000 ekin = 0.267698633839169 | erot = 0.474269718464024 | epot = -15.3844015978727 | etot = -14.6424332455695
-861000 ekin = 0.262455001757241 | erot = 0.49034731601152 | epot = -15.3952355633029 | etot = -14.6424332455341
-862000 ekin = 0.25575879717988 | erot = 0.504799761302853 | epot = -15.4029918039674 | etot = -14.6424332454846
-863000 ekin = 0.248003564343274 | erot = 0.51792153281644 | epot = -15.4083583425854 | etot = -14.6424332454256
-864000 ekin = 0.239677655585274 | erot = 0.530065823507129 | epot = -15.4121767244547 | etot = -14.6424332453623
-865000 ekin = 0.231320889444316 | erot = 0.541610953537655 | epot = -15.4153650882814 | etot = -14.6424332452994
-866000 ekin = 0.223481813673762 | erot = 0.552927233334676 | epot = -15.4188422922498 | etot = -14.6424332452414
-867000 ekin = 0.216679174488042 | erot = 0.564346499434233 | epot = -15.4234589191143 | etot = -14.642433245192
-868000 ekin = 0.211369750013041 | erot = 0.576136138939756 | epot = -15.4299391341068 | etot = -14.642433245154
-869000 ekin = 0.207923502302012 | erot = 0.588478941151288 | epot = -15.4388356885826 | etot = -14.6424332451293
-870000 ekin = 0.206606152993218 | erot = 0.601459626889061 | epot = -15.4504990250012 | etot = -14.6424332451189
-871000 ekin = 0.207568796750693 | erot = 0.615058451103092 | epot = -15.4650604929769 | etot = -14.6424332451232
-872000 ekin = 0.210843969893697 | erot = 0.629151875755849 | epot = -15.4824290907908 | etot = -14.6424332451412
-873000 ekin = 0.216347593110921 | erot = 0.643519970828816 | epot = -15.5023008091116 | etot = -14.6424332451719
-874000 ekin = 0.223886305135079 | erot = 0.657859909724887 | epot = -15.5241794600731 | etot = -14.6424332452131
-875000 ekin = 0.233169807545165 | erot = 0.671804662204345 | epot = -15.5474077150121 | etot = -14.6424332452626
-876000 ekin = 0.243827877956283 | erot = 0.684945735792735 | epot = -15.5712068590662 | etot = -14.6424332453172
-877000 ekin = 0.255431632539533 | erot = 0.69685856734687 | epot = -15.59472344526 | etot = -14.6424332453736
-878000 ekin = 0.267518408507977 | erot = 0.707128927380794 | epot = -15.6170805813173 | etot = -14.6424332454285
-879000 ekin = 0.279619300255103 | erot = 0.715378495713086 | epot = -15.6374310414467 | etot = -14.6424332454785
-880000 ekin = 0.291287955018077 | erot = 0.721287639191124 | epot = -15.6550088397298 | etot = -14.6424332455206
-881000 ekin = 0.302128778463813 | erot = 0.724613422802814 | epot = -15.6691754468188 | etot = -14.6424332455522
-882000 ekin = 0.311822304069663 | erot = 0.725201068169202 | epot = -15.6794566178107 | etot = -14.6424332455718
-883000 ekin = 0.320145243790182 | erot = 0.722987481096826 | epot = -15.6855659704656 | etot = -14.6424332455786
-884000 ekin = 0.326982762202934 | erot = 0.717996120152177 | epot = -15.6874121279285 | etot = -14.6424332455734
-885000 ekin = 0.332330882217903 | erot = 0.710323349665429 | epot = -15.6850874774411 | etot = -14.6424332455577
-886000 ekin = 0.3362876733376 | erot = 0.700117442969925 | epot = -15.6788383618422 | etot = -14.6424332455347
-887000 ekin = 0.339032964159152 | erot = 0.687552454430956 | epot = -15.669018664098 | etot = -14.6424332455079
-888000 ekin = 0.340797654552513 | erot = 0.672800100939676 | epot = -15.6560310009738 | etot = -14.6424332454816
-889000 ekin = 0.34182510616745 | erot = 0.656003407096659 | epot = -15.6402617587242 | etot = -14.6424332454601
-890000 ekin = 0.342328347583626 | erot = 0.637256013160498 | epot = -15.6220176061908 | etot = -14.6424332454466
-891000 ekin = 0.342447730500156 | erot = 0.616590618565209 | epot = -15.6014715945095 | etot = -14.6424332454441
-892000 ekin = 0.342214057419173 | erot = 0.593979026501716 | epot = -15.5786263293744 | etot = -14.6424332454535
-893000 ekin = 0.341522004916655 | erot = 0.569344767729282 | epot = -15.5533000181202 | etot = -14.6424332454743
-894000 ekin = 0.340117934122973 | erot = 0.542587519912699 | epot = -15.5251386995399 | etot = -14.6424332455043
-895000 ekin = 0.337605044786591 | erot = 0.513616778977829 | epot = -15.4936550693041 | etot = -14.6424332455397
-896000 ekin = 0.333467462875004 | erot = 0.482390775172149 | epot = -15.4582914836226 | etot = -14.6424332455754
-897000 ekin = 0.327113397523287 | erot = 0.448955709001752 | epot = -15.4185023521305 | etot = -14.6424332456055
-898000 ekin = 0.317936017621248 | erot = 0.413480165458506 | epot = -15.3738494287033 | etot = -14.6424332456235
-899000 ekin = 0.305389123795995 | erot = 0.376280077469328 | epot = -15.3241024468887 | etot = -14.6424332456234
-900000 ekin = 0.289072881395205 | erot = 0.33783075231933 | epot = -15.2693368793137 | etot = -14.6424332455992
-901000 ekin = 0.268822686259722 | erot = 0.298764046957525 | epot = -15.210019978764 | etot = -14.6424332455467
-902000 ekin = 0.244791653969059 | erot = 0.259850521118117 | epot = -15.1470754205508 | etot = -14.6424332454636
-903000 ekin = 0.217514571462647 | erot = 0.221968047210559 | epot = -15.0819158640231 | etot = -14.6424332453499
-904000 ekin = 0.187939204411547 | erot = 0.186059692012671 | epot = -15.0164321416336 | etot = -14.6424332452094
-905000 ekin = 0.157410847731421 | erot = 0.153084564883885 | epot = -14.9529286576649 | etot = -14.6424332450496
-906000 ekin = 0.127599356271486 | erot = 0.123965703545322 | epot = -14.8939983046986 | etot = -14.6424332448818
-907000 ekin = 0.100365589130874 | erot = 0.0995389863896986 | epot = -14.8423378202417 | etot = -14.6424332447211
-908000 ekin = 0.0775759855947723 | erot = 0.0805066337401136 | epot = -14.8005158639184 | etot = -14.6424332445836
-909000 ekin = 0.0608876950035596 | erot = 0.0673982354566904 | epot = -14.7707191749448 | etot = -14.6424332444846
-910000 ekin = 0.0515382922990323 | erot = 0.0605415547705503 | epot = -14.754513091506 | etot = -14.6424332444364
-911000 ekin = 0.0501789452912214 | erot = 0.0600446989619074 | epot = -14.7526568886984 | etot = -14.6424332444452
-912000 ekin = 0.0567846925756438 | erot = 0.0657906450220636 | epot = -14.7650085821077 | etot = -14.64243324451
-913000 ekin = 0.0706603747975919 | erot = 0.0774445361854764 | epot = -14.7905381556062 | etot = -14.6424332446231
-914000 ekin = 0.0905398584143928 | erot = 0.09447356942817 | epot = -14.8274466726137 | etot = -14.6424332447712
-915000 ekin = 0.114756144633922 | erot = 0.116178630204486 | epot = -14.8733680197766 | etot = -14.6424332449382
-916000 ekin = 0.1414470434077 | erot = 0.141736093135148 | epot = -14.9256163816507 | etot = -14.6424332451079
-917000 ekin = 0.168758535424857 | erot = 0.170247440483861 | epot = -14.9814392211747 | etot = -14.642433245266
-918000 ekin = 0.195014913443985 | erot = 0.200793639362916 | epot = -15.0382417982087 | etot = -14.6424332454018
-919000 ekin = 0.218837422087163 | erot = 0.232490666329869 | epot = -15.0937613339254 | etot = -14.6424332455083
-920000 ekin = 0.239206641026251 | erot = 0.264542267085451 | epot = -15.1461821536942 | etot = -14.6424332455825
-921000 ekin = 0.255474577150147 | erot = 0.296286050795695 | epot = -15.1941938735699 | etot = -14.6424332456241
-922000 ekin = 0.267338631216215 | erot = 0.3272293631989 | epot = -15.2370012400505 | etot = -14.6424332456354
-923000 ekin = 0.274791412213643 | erot = 0.357072039931594 | epot = -15.2742966977653 | etot = -14.6424332456201
-924000 ekin = 0.278059017514867 | erot = 0.385714059427163 | epot = -15.3062063225251 | etot = -14.642433245583
-925000 ekin = 0.277537405166003 | erot = 0.413247220090432 | epot = -15.3332178707861 | etot = -14.6424332455297
-926000 ekin = 0.273733135235186 | erot = 0.439931173656859 | epot = -15.3560975543577 | etot = -14.6424332454656
-927000 ekin = 0.2672118596377 | erot = 0.466155363878069 | epot = -15.3758004689124 | etot = -14.6424332453966
-928000 ekin = 0.258555847531663 | erot = 0.492389553498773 | epot = -15.3933786463588 | etot = -14.6424332453284
-929000 ekin = 0.24833056788698 | erot = 0.519126582978183 | epot = -15.4098903961313 | etot = -14.6424332452661
-930000 ekin = 0.237059747160854 | erot = 0.546821711628368 | epot = -15.4263147040038 | etot = -14.6424332452146
-931000 ekin = 0.225208144800208 | erot = 0.575833282920124 | epot = -15.443474672898 | etot = -14.6424332451776
-932000 ekin = 0.213171319360021 | erot = 0.606369490848263 | epot = -15.4619740553664 | etot = -14.6424332451581
-933000 ekin = 0.201271722990002 | erot = 0.638445690375275 | epot = -15.4821506585228 | etot = -14.6424332451576
-934000 ekin = 0.1897604601043 | erot = 0.671856006695392 | epot = -15.5040497119758 | etot = -14.6424332451761
-935000 ekin = 0.178823941832683 | erot = 0.706161996583481 | epot = -15.5274191836287 | etot = -14.6424332452125
-936000 ekin = 0.168594479109542 | erot = 0.740699865833205 | epot = -15.5517275902069 | etot = -14.6424332452642
-937000 ekin = 0.159163635629853 | erot = 0.774606336201985 | epot = -15.5762032171592 | etot = -14.6424332453274
-938000 ekin = 0.150596971910365 | erot = 0.806861786792148 | epot = -15.5998920040998 | etot = -14.6424332453973
-939000 ekin = 0.142948711628503 | erot = 0.836347883522741 | epot = -15.6217298406201 | etot = -14.6424332454689
-940000 ekin = 0.136274889167954 | erot = 0.861915676025228 | epot = -15.6406238107298 | etot = -14.6424332455366
-941000 ekin = 0.130643703196503 | erot = 0.882459199117352 | epot = -15.6555361479093 | etot = -14.6424332455954
-942000 ekin = 0.126142088159133 | erot = 0.896989065169588 | epot = -15.6655643989696 | etot = -14.6424332456409
-943000 ekin = 0.122877886109422 | erot = 0.904700444356994 | epot = -15.6700115761358 | etot = -14.6424332456694
-944000 ekin = 0.120977407412092 | erot = 0.905030230235766 | epot = -15.6684408833268 | etot = -14.6424332456789
-945000 ekin = 0.120578563691415 | erot = 0.897699054745272 | epot = -15.6607108641053 | etot = -14.6424332456687
-946000 ekin = 0.121820103594848 | erot = 0.882735070928782 | epot = -15.6469884201628 | etot = -14.6424332456392
-947000 ekin = 0.12482776113095 | erot = 0.860477935597256 | epot = -15.6277389423208 | etot = -14.6424332455926
-948000 ekin = 0.129698334170892 | erot = 0.831563037039252 | epot = -15.6036946167425 | etot = -14.6424332455323
-949000 ekin = 0.136482857560577 | erot = 0.79688755472377 | epot = -15.575803657747 | etot = -14.6424332454626
-950000 ekin = 0.145170138933631 | erot = 0.757561255989922 | epot = -15.5451646403118 | etot = -14.6424332453883
-951000 ekin = 0.155672002997439 | erot = 0.714845916095212 | epot = -15.5129511644071 | etot = -14.6424332453145
-952000 ekin = 0.167811650838207 | erot = 0.670087833251298 | epot = -15.4803327293357 | etot = -14.6424332452462
-953000 ekin = 0.181316579472716 | erot = 0.624648095212403 | epot = -15.448397919873 | etot = -14.6424332451879
-954000 ekin = 0.195817500701975 | erot = 0.579835080695394 | epot = -15.4180858265403 | etot = -14.642433245143
-955000 ekin = 0.210854606876723 | erot = 0.536843219767467 | epot = -15.3901310717581 | etot = -14.6424332451139
-956000 ekin = 0.225892299836499 | erot = 0.496701376789209 | epot = -15.3650269217274 | etot = -14.6424332451017
-957000 ekin = 0.240343066496853 | erot = 0.460233438090621 | epot = -15.3430097496933 | etot = -14.6424332451058
-958000 ekin = 0.253600493836736 | erot = 0.42803284988996 | epot = -15.3240665888511 | etot = -14.6424332451244
-959000 ekin = 0.26508043374485 | erot = 0.400452005454048 | epot = -15.3079656843528 | etot = -14.6424332451539
-960000 ekin = 0.274268068126471 | erot = 0.377606549444118 | epot = -15.2943078627606 | etot = -14.6424332451901
-961000 ekin = 0.280767177999 | erot = 0.359393861243669 | epot = -15.2825942844703 | etot = -14.6424332452277
-962000 ekin = 0.284346484058602 | erot = 0.345524198810441 | epot = -15.2723039281306 | etot = -14.6424332452616
-963000 ekin = 0.284976816085034 | erot = 0.335562232323024 | epot = -15.2629722936952 | etot = -14.6424332452871
-964000 ekin = 0.282852494243522 | erot = 0.32897598649096 | epot = -15.2542617260352 | etot = -14.6424332453007
-965000 ekin = 0.278391086611738 | erot = 0.325189577593378 | epot = -15.2460139095058 | etot = -14.6424332453007
-966000 ekin = 0.272207924676691 | erot = 0.323635640146036 | epot = -15.2382768101097 | etot = -14.642433245287
-967000 ekin = 0.265065367869027 | erot = 0.323803079983457 | epot = -15.2313016931143 | etot = -14.6424332452618
-968000 ekin = 0.257801293713719 | erot = 0.325275872287662 | epot = -15.2255104112302 | etot = -14.6424332452289
-969000 ekin = 0.251245661475449 | erot = 0.327759142574007 | epot = -15.2214380492423 | etot = -14.6424332451928
-970000 ekin = 0.246137008995739 | erot = 0.331089781179757 | epot = -15.2196600353342 | etot = -14.6424332451587
-971000 ekin = 0.243051319619966 | erot = 0.33523032566459 | epot = -15.2207148904156 | etot = -14.642433245131
-972000 ekin = 0.242353409643608 | erot = 0.340246678804723 | epot = -15.2250333335617 | etot = -14.6424332451134
-973000 ekin = 0.244176338168007 | erot = 0.346272190711145 | epot = -15.2328817739873 | etot = -14.6424332451082
-974000 ekin = 0.248428661663755 | erot = 0.353462430362483 | epot = -15.2443243371428 | etot = -14.6424332451165
-975000 ekin = 0.254824314808551 | erot = 0.361946299431228 | epot = -15.2592038593783 | etot = -14.6424332451385
-976000 ekin = 0.262926848825407 | erot = 0.371779749930384 | epot = -15.2771398439293 | etot = -14.6424332451735
-977000 ekin = 0.272199235334814 | erot = 0.382908123264365 | epot = -15.297540603819 | etot = -14.6424332452198
-978000 ekin = 0.282052066854459 | erot = 0.395142048097357 | epot = -15.3196273602271 | etot = -14.6424332452753
-979000 ekin = 0.291885751915387 | erot = 0.408150081470895 | epot = -15.3424690787234 | etot = -14.6424332453371
-980000 ekin = 0.30112508378997 | erot = 0.421469125221684 | epot = -15.3650274544136 | etot = -14.642433245402
-981000 ekin = 0.309246535916074 | erot = 0.434531423654951 | epot = -15.3862112050371 | etot = -14.642433245466
-982000 ekin = 0.315799497488349 | erot = 0.44670496561477 | epot = -15.4049377086282 | etot = -14.6424332455251
-983000 ekin = 0.320422573217601 | erot = 0.457342632741541 | epot = -15.4201984515344 | etot = -14.6424332455753
-984000 ekin = 0.322855465254285 | erot = 0.465834622596771 | epot = -15.4311233334638 | etot = -14.6424332456128
-985000 ekin = 0.32294630247049 | erot = 0.471658590971291 | epot = -15.4370381390766 | etot = -14.6424332456348
-986000 ekin = 0.320653917800856 | erot = 0.474422556587777 | epot = -15.4375097200284 | etot = -14.6424332456398
-987000 ekin = 0.316044627357359 | erot = 0.47389675551299 | epot = -15.4323746284975 | etot = -14.6424332456271
-988000 ekin = 0.309283477264266 | erot = 0.470032116942702 | epot = -15.4217488398045 | etot = -14.6424332455975
-989000 ekin = 0.300620522165247 | erot = 0.462964620619614 | epot = -15.4060183883377 | etot = -14.6424332455528
-990000 ekin = 0.290373280687973 | erot = 0.453006262992725 | epot = -15.3858127891764 | etot = -14.6424332454957
-991000 ekin = 0.278906915703279 | erot = 0.440624526217148 | epot = -15.3619646873498 | etot = -14.6424332454294
-992000 ekin = 0.266613826413674 | erot = 0.42641300688918 | epot = -15.3354600786602 | etot = -14.6424332453573
-993000 ekin = 0.253894212446015 | erot = 0.411056197522459 | epot = -15.3073836552517 | etot = -14.6424332452832
-994000 ekin = 0.241138837000525 | erot = 0.395291372386185 | epot = -15.2788634545968 | etot = -14.6424332452101
-995000 ekin = 0.228714768908315 | erot = 0.37987020785268 | epot = -15.2510182219022 | etot = -14.6424332451412
-996000 ekin = 0.216954417472588 | erot = 0.365522282704471 | epot = -15.224909945256 | etot = -14.6424332450789
-997000 ekin = 0.206147766458975 | erot = 0.352922066135133 | epot = -15.2015030776194 | etot = -14.6424332450253
-998000 ekin = 0.196537413161466 | erot = 0.342660495987147 | epot = -15.1816311541304 | etot = -14.6424332449818
-999000 ekin = 0.188315843917223 | erot = 0.335221830000783 | epot = -15.1659709188674 | etot = -14.6424332449494
-1000000 ekin = 0.181624323072292 | erot = 0.330966139643599 | epot = -15.155023707645 | etot = -14.6424332449291
- 1000000 0.013453654 -1.5270261 0.011523695 -1.4973399 -0.00017938261
-Loop time of 20.6222 on 1 procs for 1000000 steps with 10 atoms
-
-Performance: 41896.597 tau/day, 48491.432 timesteps/s
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 16.511 | 16.511 | 16.511 | 0.0 | 80.07
-Bond | 0.67362 | 0.67362 | 0.67362 | 0.0 | 3.27
-Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.28264 | 0.28264 | 0.28264 | 0.0 | 1.37
-Output | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.00
-Modify | 2.735 | 2.735 | 2.735 | 0.0 | 13.26
-Other | | 0.4197 | | | 2.04
-
-Nlocal: 10 ave 10 max 10 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 43 ave 43 max 43 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 43
-Ave neighs/atom = 4.3
-Ave special neighs/atom = 3.6
-Neighbor list builds = 0
-Dangerous builds = 0
-
-#write_restart config.${number}.*
-Total wall time: 0:00:20
diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.4
deleted file mode 100644
index ba8d099913..0000000000
--- a/examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.4
+++ /dev/null
@@ -1,1161 +0,0 @@
-LAMMPS (24 Mar 2017)
-variable number equal 1
-variable ofreq equal 1000
-variable efreq equal 1000
-
-units lj
-
-dimension 3
-
-newton off
-
-boundary p p p
-
-atom_style hybrid bond ellipsoid
-atom_modify sort 0 1.0
-
-# Pair interactions require lists of neighbours to be calculated
-neighbor 1.0 bin
-neigh_modify every 1 delay 0 check yes
-
-read_data data.duplex1
- orthogonal box = (-20 -20 -20) to (20 20 20)
- 1 by 2 by 2 MPI processor grid
- reading atoms ...
- 10 atoms
- reading velocities ...
- 10 velocities
- 10 ellipsoids
- scanning bonds ...
- 2 = max bonds/atom
- reading bonds ...
- 8 bonds
- 2 = max # of 1-2 neighbors
- 2 = max # of 1-3 neighbors
- 2 = max # of 1-4 neighbors
- 4 = max # of special neighbors
-
-set atom * mass 3.1575
- 10 settings made for mass
-
-group all type 1 4
-10 atoms in group all
-
-# oxDNA bond interactions - FENE backbone
-bond_style oxdna/fene
-bond_coeff * 2.0 0.25 0.7525
-
-# oxDNA pair interactions
-pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk
-pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
-pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
-pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
-pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65
-
-# NVE ensemble
-fix 1 all nve/dot
-#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
-#fix 1 all nve/asphere
-#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10
-
-timestep 1e-5
-
-#comm_style tiled
-#fix 3 all balance 10000 1.1 rcb
-
-#compute mol all chunk/atom molecule
-#compute mychunk all vcm/chunk mol
-#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
-
-#dump pos all xyz ${ofreq} traj.${number}.xyz
-
-#compute quat all property/atom quatw quati quatj quatk
-#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
-#dump_modify quat sort id
-#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le"
-
-compute erot all erotate/asphere
-compute ekin all ke
-compute epot all pe
-variable erot equal c_erot
-variable ekin equal c_ekin
-variable epot equal c_epot
-variable etot equal c_erot+c_ekin+c_epot
-fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-
-#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
-#dump_modify out sort id
-#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le"
-
-run 1000000
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 1.92828
- ghost atom cutoff = 1.92828
- binsize = 0.964142, bins = 42 42 42
- 5 neighbor lists, perpetual/occasional/extra = 5 0 0
- (1) pair oxdna/excv, perpetual
- attributes: half, newton off
- pair build: half/bin/newtoff
- stencil: half/bin/3d/newtoff
- bin: standard
- (2) pair oxdna/stk, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
- (3) pair oxdna/hbond, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
- (4) pair oxdna/xstk, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
- (5) pair oxdna/coaxstk, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
-Per MPI rank memory allocation (min/avg/max) = 7.341 | 7.523 | 7.705 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 0 -1.4711818 0.0069384985 -1.4642433 -6.2745089e-05
-1000 ekin = 0.00113448721737009 | erot = 0.0041345594773427 | epot = -14.6477022915193 | etot = -14.6424332448246
-2000 ekin = 0.00449927223902292 | erot = 0.0164446434455803 | epot = -14.6633771605337 | etot = -14.6424332448491
-3000 ekin = 0.00997964450840756 | erot = 0.0366523356056466 | epot = -14.6890652250033 | etot = -14.6424332448892
-4000 ekin = 0.017388811129498 | erot = 0.0643039804300251 | epot = -14.7241260365031 | etot = -14.6424332449436
-5000 ekin = 0.0264744514136422 | erot = 0.0987844033142134 | epot = -14.7676920997383 | etot = -14.6424332450104
-6000 ekin = 0.0369277948555727 | erot = 0.13933657105258 | epot = -14.8186976109956 | etot = -14.6424332450875
-7000 ekin = 0.0483950557190949 | erot = 0.18508629569211 | epot = -14.8759145965832 | etot = -14.642433245172
-8000 ekin = 0.0604909336919856 | erot = 0.235071307523581 | epot = -14.9379954864767 | etot = -14.6424332452611
-9000 ekin = 0.0728137406439518 | erot = 0.288273694501614 | epot = -15.003520680497 | etot = -14.6424332453514
-10000 ekin = 0.0849615563084574 | erot = 0.343654369293588 | epot = -15.0710491710418 | etot = -14.6424332454398
-11000 ekin = 0.0965486715044103 | erot = 0.400187932108392 | epot = -15.1391698491357 | etot = -14.6424332455229
-12000 ekin = 0.107221466282716 | erot = 0.456896095459393 | epot = -15.2065508073401 | etot = -14.642433245598
-13000 ekin = 0.116672809719361 | erot = 0.512877765427946 | epot = -15.27198382081 | etot = -14.6424332456627
-14000 ekin = 0.124654073730849 | erot = 0.567333962045503 | epot = -15.3344212814915 | etot = -14.6424332457151
-15000 ekin = 0.130983939684084 | erot = 0.619586028257146 | epot = -15.3930032136957 | etot = -14.6424332457544
-16000 ekin = 0.135553354544703 | erot = 0.66908602849033 | epot = -15.4470726288154 | etot = -14.6424332457804
-17000 ekin = 0.138326263958104 | erot = 0.715418858086103 | epot = -15.4961783678378 | etot = -14.6424332457936
-18000 ekin = 0.139336096663942 | erot = 0.758296324628468 | epot = -15.5400656670878 | etot = -14.6424332457954
-19000 ekin = 0.138678360045107 | erot = 0.797544234276629 | epot = -15.5786558401095 | etot = -14.6424332457878
-20000 ekin = 0.136500074655344 | erot = 0.83308420441182 | epot = -15.6120175248401 | etot = -14.642433245773
-21000 ekin = 0.13298706528568 | erot = 0.864912408453368 | epot = -15.6403327194924 | etot = -14.6424332457533
-22000 ekin = 0.128350288213599 | erot = 0.893077649558725 | epot = -15.6638611835035 | etot = -14.6424332457311
-23000 ekin = 0.122812385135574 | erot = 0.917661024684598 | epot = -15.6829066555285 | etot = -14.6424332457083
-24000 ekin = 0.116595521408358 | erot = 0.938759014332585 | epot = -15.6977877814273 | etot = -14.6424332456863
-25000 ekin = 0.109911323474882 | erot = 0.95647120734756 | epot = -15.7088157764886 | etot = -14.6424332456662
-26000 ekin = 0.102953426207684 | erot = 0.970893163953299 | epot = -15.7162798358093 | etot = -14.6424332456483
-27000 ekin = 0.0958928250746602 | erot = 0.982114250193902 | epot = -15.7204403209011 | etot = -14.6424332456326
-28000 ekin = 0.08887594109497 | erot = 0.990219731539409 | epot = -15.721528918253 | etot = -14.6424332456186
-29000 ekin = 0.0820250748771992 | erot = 0.995296041202176 | epot = -15.7197543616852 | etot = -14.6424332456058
-30000 ekin = 0.0754407616837525 | erot = 0.997437949319921 | epot = -15.7153119565969 | etot = -14.6424332455933
-31000 ekin = 0.0692054432607511 | erot = 0.996756332760935 | epot = -15.708395021602 | etot = -14.6424332455803
-32000 ekin = 0.0633878377974532 | erot = 0.993385345347625 | epot = -15.6992064287111 | etot = -14.6424332455661
-33000 ekin = 0.0580474070866977 | erot = 0.987487973308193 | epot = -15.6879686259451 | etot = -14.6424332455502
-34000 ekin = 0.0532383791882916 | erot = 0.979259192919847 | epot = -15.6749308176403 | etot = -14.6424332455322
-35000 ekin = 0.0490128758302373 | erot = 0.96892619740531 | epot = -15.6603723187477 | etot = -14.6424332455122
-36000 ekin = 0.0454228081405034 | erot = 0.956745409624112 | epot = -15.6446014632554 | etot = -14.6424332454908
-37000 ekin = 0.0425203357170931 | erot = 0.942996237999014 | epot = -15.6279498191848 | etot = -14.6424332454687
-38000 ekin = 0.0403568280944582 | erot = 0.927971766615185 | epot = -15.6107618401563 | etot = -14.6424332454467
-39000 ekin = 0.0389804214208553 | erot = 0.911966804108842 | epot = -15.5933804709559 | etot = -14.6424332454262
-40000 ekin = 0.0384324238853386 | erot = 0.89526395956212 | epot = -15.5761296288558 | etot = -14.6424332454083
-41000 ekin = 0.0387429860406854 | erot = 0.878118672837898 | epot = -15.559294904273 | etot = -14.6424332453944
-42000 ekin = 0.0399266053637397 | erot = 0.860744395135588 | epot = -15.543104245885 | etot = -14.6424332453857
-43000 ekin = 0.041978156101278 | erot = 0.84329936535652 | epot = -15.5277107668409 | etot = -14.6424332453831
-44000 ekin = 0.044870189409001 | erot = 0.825876603313516 | epot = -15.5131800381094 | etot = -14.6424332453868
-45000 ekin = 0.0485521857416513 | erot = 0.808498758186241 | epot = -15.4994841893249 | etot = -14.642433245397
-46000 ekin = 0.0529522094038552 | erot = 0.791119212188506 | epot = -15.486504667005 | etot = -14.6424332454127
-47000 ekin = 0.0579809824244721 | erot = 0.773630265884098 | epot = -15.4740444937409 | etot = -14.6424332454323
-48000 ekin = 0.0635377846502182 | erot = 0.755878310838203 | epot = -15.4618493409424 | etot = -14.6424332454539
-49000 ekin = 0.0695169124467202 | erot = 0.737684732484798 | epot = -15.4496348904071 | etot = -14.6424332454756
-50000 ekin = 0.0758129058465097 | erot = 0.718870126220151 | epot = -15.437116277562 | etot = -14.6424332454953
-51000 ekin = 0.0823226638652294 | erot = 0.699278599520714 | epot = -15.424034508898 | etot = -14.642433245512
-52000 ekin = 0.0889431481344998 | erot = 0.67879880710002 | epot = -15.4101752007595 | etot = -14.642433245525
-53000 ekin = 0.0955646689265025 | erot = 0.657379086771117 | epot = -15.3953770012321 | etot = -14.6424332455345
-54000 ekin = 0.10206147751016 | erot = 0.635035489169276 | epot = -15.3795302122208 | etot = -14.6424332455414
-55000 ekin = 0.108282960174665 | erot = 0.611853171347244 | epot = -15.362569377068 | etot = -14.6424332455461
-56000 ekin = 0.114049426282277 | erot = 0.587982945924297 | epot = -15.3444656177552 | etot = -14.6424332455486
-57000 ekin = 0.119155806187163 | erot = 0.563635255922951 | epot = -15.3252243076589 | etot = -14.6424332455488
-58000 ekin = 0.123384552305545 | erot = 0.539073355222428 | epot = -15.3048911530734 | etot = -14.6424332455454
-59000 ekin = 0.126526300954853 | erot = 0.514606324858911 | epot = -15.2835658713509 | etot = -14.6424332455371
-60000 ekin = 0.128404399836229 | erot = 0.490581338840044 | epot = -15.261418984199 | etot = -14.6424332455227
-61000 ekin = 0.128898142361897 | erot = 0.467373892400972 | epot = -15.2387052802646 | etot = -14.6424332455018
-62000 ekin = 0.127959880289726 | erot = 0.445374820086222 | epot = -15.2157679458511 | etot = -14.6424332454752
-63000 ekin = 0.125622870624277 | erot = 0.424973765387148 | epot = -15.1930298814554 | etot = -14.642433245444
-64000 ekin = 0.121999044842466 | erot = 0.406539918572074 | epot = -15.1709722088251 | etot = -14.6424332454105
-65000 ekin = 0.117268056618551 | erot = 0.390401831020312 | epot = -15.1501031330161 | etot = -14.6424332453772
-66000 ekin = 0.11166038525652 | erot = 0.376828594078856 | epot = -15.1309222246818 | etot = -14.6424332453464
-67000 ekin = 0.105437746904482 | erot = 0.366014539811009 | epot = -15.1138855320359 | etot = -14.6424332453204
-68000 ekin = 0.0988737375602389 | erot = 0.358069014155077 | epot = -15.0993759970158 | etot = -14.6424332453005
-69000 ekin = 0.0922368286498126 | erot = 0.353011948771943 | epot = -15.0876820227093 | etot = -14.6424332452876
-70000 ekin = 0.0857769015271899 | erot = 0.350775174164931 | epot = -15.078985320974 | etot = -14.6424332452819
-71000 ekin = 0.0797156921641249 | erot = 0.351208844245481 | epot = -15.0733577816927 | etot = -14.6424332452831
-72000 ekin = 0.0742409440407228 | erot = 0.354092037747166 | epot = -15.0707662270784 | etot = -14.6424332452906
-73000 ekin = 0.069503749870388 | erot = 0.359146526961232 | epot = -15.0710835221349 | etot = -14.6424332453033
-74000 ekin = 0.065618449742691 | erot = 0.366052769878692 | epot = -15.0741044649412 | etot = -14.6424332453199
-75000 ekin = 0.0626644690394284 | erot = 0.374467290033975 | epot = -15.0795650044124 | etot = -14.642433245339
-76000 ekin = 0.0606895535091863 | erot = 0.384040683403432 | epot = -15.087163482272 | etot = -14.6424332453594
-77000 ekin = 0.0597139401241188 | erot = 0.394435495892894 | epot = -15.0965826813962 | etot = -14.6424332453792
-78000 ekin = 0.0597350629875199 | erot = 0.405343151481916 | epot = -15.107511459867 | etot = -14.6424332453975
-79000 ekin = 0.0607324264361021 | erot = 0.4164990176427 | epot = -15.1196646894919 | etot = -14.6424332454131
-80000 ekin = 0.0626722904954161 | erot = 0.427694630238743 | epot = -15.1328001661592 | etot = -14.6424332454251
-81000 ekin = 0.0655118235331528 | erot = 0.438786127849131 | epot = -15.1467311968152 | etot = -14.6424332454329
-82000 ekin = 0.0692024020836604 | erot = 0.449698113830624 | epot = -15.1613337613509 | etot = -14.6424332454366
-83000 ekin = 0.0736917936904884 | erot = 0.460422490740831 | epot = -15.1765475298676 | etot = -14.6424332454363
-84000 ekin = 0.0789250526542207 | erot = 0.471012272295187 | epot = -15.1923705703823 | etot = -14.6424332454329
-85000 ekin = 0.0848440878742484 | erot = 0.481570908650517 | epot = -15.2088482419521 | etot = -14.6424332454273
-86000 ekin = 0.0913860133243867 | erot = 0.492238169206351 | epot = -15.2260574279515 | etot = -14.6424332454207
-87000 ekin = 0.0984805441186007 | erot = 0.503174014617495 | epot = -15.2440878041506 | etot = -14.6424332454146
-88000 ekin = 0.106046830302566 | erot = 0.514542076496893 | epot = -15.2630221522094 | etot = -14.6424332454099
-89000 ekin = 0.113990204125935 | erot = 0.526494309539958 | epot = -15.2829177590739 | etot = -14.642433245408
-90000 ekin = 0.122199339149549 | erot = 0.539158097286396 | epot = -15.3037906818453 | etot = -14.6424332454094
-91000 ekin = 0.130544275968789 | erot = 0.552626637866402 | epot = -15.3256041592497 | etot = -14.6424332454146
-92000 ekin = 0.138875666145969 | erot = 0.566952900962838 | epot = -15.3482618125326 | etot = -14.6424332454238
-93000 ekin = 0.14702544061161 | erot = 0.582146933738122 | epot = -15.3716056197866 | etot = -14.6424332454369
-94000 ekin = 0.154808946844654 | erot = 0.598175891801918 | epot = -15.3954180841001 | etot = -14.6424332454535
-95000 ekin = 0.162028449598908 | erot = 0.614965942454569 | epot = -15.4194276375267 | etot = -14.6424332454732
-96000 ekin = 0.168477779664562 | erot = 0.632405154082769 | epot = -15.4433161792427 | etot = -14.6424332454953
-97000 ekin = 0.173947863023519 | erot = 0.650346631629065 | epot = -15.466727740172 | etot = -14.6424332455194
-98000 ekin = 0.178232875001165 | erot = 0.668611435746703 | epot = -15.4892775562927 | etot = -14.6424332455449
-99000 ekin = 0.181136831923469 | erot = 0.686991165056991 | epot = -15.5105612425515 | etot = -14.6424332455711
-100000 ekin = 0.182480533640974 | erot = 0.705250413408614 | epot = -15.530164192647 | etot = -14.6424332455974
-101000 ekin = 0.182108871449632 | erot = 0.723129571004103 | epot = -15.5476716880769 | etot = -14.6424332456232
-102000 ekin = 0.179898581168339 | erot = 0.740348571091352 | epot = -15.5626803979071 | etot = -14.6424332456474
-103000 ekin = 0.17576651760657 | erot = 0.756612167827034 | epot = -15.5748119311029 | etot = -14.6424332456693
-104000 ekin = 0.169678431534372 | erot = 0.771617166852996 | epot = -15.5837288440748 | etot = -14.6424332456874
-105000 ekin = 0.161658036036246 | erot = 0.785061742963598 | epot = -15.5891530247003 | etot = -14.6424332457005
-106000 ekin = 0.151795867650305 | erot = 0.796656613426427 | epot = -15.5908857267839 | etot = -14.6424332457071
-107000 ekin = 0.140257112952978 | erot = 0.806137449199291 | epot = -15.5888278078584 | etot = -14.6424332457061
-108000 ekin = 0.127287240201874 | erot = 0.813277564483374 | epot = -15.5829980503819 | etot = -14.6424332456966
-109000 ekin = 0.113214025491877 | erot = 0.817899691736857 | epot = -15.5735469629067 | etot = -14.642433245678
-110000 ekin = 0.0984444823817425 | erot = 0.819885578056442 | epot = -15.5607633060887 | etot = -14.6424332456505
-111000 ekin = 0.0834553769378644 | erot = 0.819182262548316 | epot = -15.5450708851012 | etot = -14.6424332456151
-112000 ekin = 0.0687764915886182 | erot = 0.815804215096852 | epot = -15.5270139522588 | etot = -14.6424332455734
-113000 ekin = 0.0549665904044371 | erot = 0.809830999846678 | epot = -15.507230835779 | etot = -14.6424332455279
-114000 ekin = 0.04258305831357 | erot = 0.801400700352889 | epot = -15.486417004148 | etot = -14.6424332454815
-115000 ekin = 0.0321472802146729 | erot = 0.790699910050576 | epot = -15.4652804357026 | etot = -14.6424332454374
-116000 ekin = 0.0241087780358441 | erot = 0.77795154667576 | epot = -15.4444935701102 | etot = -14.6424332453986
-117000 ekin = 0.0188117102739907 | erot = 0.763402004774545 | epot = -15.4246469604164 | etot = -14.6424332453678
-118000 ekin = 0.0164673894168237 | erot = 0.747309167856841 | epot = -15.4062098026205 | etot = -14.6424332453468
-119000 ekin = 0.0171359296540399 | erot = 0.72993256457469 | epot = -15.3895017395652 | etot = -14.6424332453364
-120000 ekin = 0.0207190822436548 | erot = 0.711526526248979 | epot = -15.3746788538292 | etot = -14.6424332453366
-121000 ekin = 0.0269649552324778 | erot = 0.692336677371657 | epot = -15.3617348779503 | etot = -14.6424332453462
-122000 ekin = 0.0354839220302051 | erot = 0.672599570211917 | epot = -15.3505167376055 | etot = -14.6424332453634
-123000 ekin = 0.0457738626455503 | erot = 0.652544850162978 | epot = -15.3407519581944 | etot = -14.6424332453859
-124000 ekin = 0.0572521324300892 | erot = 0.632399068063538 | epot = -15.3320844459047 | etot = -14.6424332454111
-125000 ekin = 0.0692913736007693 | erot = 0.612390156183436 | epot = -15.3241147752204 | etot = -14.6424332454362
-126000 ekin = 0.0812564128179015 | erot = 0.592751635107163 | epot = -15.3164412933838 | etot = -14.6424332454587
-127000 ekin = 0.0925398817831139 | erot = 0.573725774405781 | epot = -15.3086989016655 | etot = -14.6424332454766
-128000 ekin = 0.102594692019405 | erot = 0.555565138942023 | epot = -15.3005930764495 | etot = -14.6424332454881
-129000 ekin = 0.110961953874467 | erot = 0.538532171476875 | epot = -15.2919273708433 | etot = -14.6424332454919
-130000 ekin = 0.117293279473242 | erot = 0.52289666445288 | epot = -15.2826231894136 | etot = -14.6424332454874
-131000 ekin = 0.121366644775211 | erot = 0.508931150171171 | epot = -15.272731040421 | etot = -14.6424332454746
-132000 ekin = 0.123095155540088 | erot = 0.496904390905875 | epot = -15.2624327918998 | etot = -14.6424332454539
-133000 ekin = 0.122528239671731 | erot = 0.487073282997897 | epot = -15.2520347680959 | etot = -14.6424332454262
-134000 ekin = 0.119845042601891 | erot = 0.47967360117123 | epot = -15.2419518891664 | etot = -14.6424332453933
-135000 ekin = 0.115340171967418 | erot = 0.474910093717058 | epot = -15.2326835110415 | etot = -14.642433245357
-136000 ekin = 0.109402419285639 | erot = 0.472946484075354 | epot = -15.2247821486809 | etot = -14.6424332453199
-137000 ekin = 0.102487634022662 | erot = 0.473895929920083 | epot = -15.218816809227 | etot = -14.6424332452843
-138000 ekin = 0.0950874634054098 | erot = 0.477812435585943 | epot = -15.2153331442442 | etot = -14.6424332452528
-139000 ekin = 0.0876961121518108 | erot = 0.484683617751208 | epot = -15.2148129751311 | etot = -14.6424332452281
-140000 ekin = 0.0807775418435451 | erot = 0.494425108540545 | epot = -15.217635895596 | etot = -14.6424332452119
-141000 ekin = 0.0747355681580393 | erot = 0.506876770810791 | epot = -15.2240455841751 | etot = -14.6424332452063
-142000 ekin = 0.0698891098451726 | erot = 0.521800821241339 | epot = -15.2341231762987 | etot = -14.6424332452121
-143000 ekin = 0.0664544171867034 | erot = 0.538881922426252 | epot = -15.247769584843 | etot = -14.64243324523
-144000 ekin = 0.064535510469277 | erot = 0.557729316021967 | epot = -15.2646980717509 | etot = -14.6424332452596
-145000 ekin = 0.0641233595163659 | erot = 0.577881111413926 | epot = -15.2844377162305 | etot = -14.6424332453002
-146000 ekin = 0.065103607751629 | erot = 0.598810893852487 | epot = -15.3063477469542 | etot = -14.6424332453501
-147000 ekin = 0.0672719578975296 | erot = 0.619936843682188 | epot = -15.3296420469869 | etot = -14.6424332454072
-148000 ekin = 0.0703557492694474 | erot = 0.64063353819095 | epot = -15.3534225329292 | etot = -14.6424332454688
-149000 ekin = 0.0740398128645644 | erot = 0.660246523237392 | epot = -15.3767195816342 | etot = -14.6424332455323
-150000 ekin = 0.0779944201062649 | erot = 0.67810959037558 | epot = -15.3985372560763 | etot = -14.6424332455945
-151000 ekin = 0.0819030604176924 | erot = 0.693564488647308 | epot = -15.4179007947176 | etot = -14.6424332456526
-152000 ekin = 0.0854878938557652 | erot = 0.705982563002958 | epot = -15.4339037025624 | etot = -14.6424332457037
-153000 ekin = 0.0885310147333713 | erot = 0.714787575381071 | epot = -15.4457518358598 | etot = -14.6424332457454
-154000 ekin = 0.0908901012892559 | erot = 0.719478762726488 | epot = -15.4528021097913 | etot = -14.6424332457756
-155000 ekin = 0.0925075703719017 | erot = 0.719653046096719 | epot = -15.4545938622615 | etot = -14.6424332457929
-156000 ekin = 0.0934129479732407 | erot = 0.715025243753081 | epot = -15.4508714375228 | etot = -14.6424332457965
-157000 ekin = 0.0937187435781918 | erot = 0.70544516394557 | epot = -15.4415971533099 | etot = -14.6424332457861
-158000 ekin = 0.093610618539412 | erot = 0.690910554325135 | epot = -15.4269544186267 | etot = -14.6424332457622
-159000 ekin = 0.093333017400989 | erot = 0.671575051659432 | epot = -15.4073413147861 | etot = -14.6424332457257
-160000 ekin = 0.0931716565239226 | erot = 0.647750492120542 | epot = -15.3833553943224 | etot = -14.642433245678
-161000 ekin = 0.0934343296226242 | erot = 0.619903194016743 | epot = -15.3557707692603 | etot = -14.6424332456209
-162000 ekin = 0.0944314104796886 | erot = 0.588644098980031 | epot = -15.3255087550164 | etot = -14.6424332455567
-163000 ekin = 0.0964572425730171 | erot = 0.554712943454593 | epot = -15.2936034315153 | etot = -14.6424332454877
-164000 ekin = 0.0997733472794941 | erot = 0.518956918562839 | epot = -15.2611635112587 | etot = -14.6424332454164
-165000 ekin = 0.10459410201863 | erot = 0.482304549423526 | epot = -15.2293318967876 | etot = -14.6424332453454
-166000 ekin = 0.111075276514836 | erot = 0.445735768513645 | epot = -15.1992442903058 | etot = -14.6424332452774
-167000 ekin = 0.119305597512064 | erot = 0.410249354729672 | epot = -15.1719881974565 | etot = -14.6424332452148
-168000 ekin = 0.129301354723501 | erot = 0.376829046180125 | epot = -15.1485636460635 | etot = -14.6424332451599
-169000 ekin = 0.141003965788129 | erot = 0.346409702528434 | epot = -15.1298469134313 | etot = -14.6424332451147
-170000 ekin = 0.154280377438315 | erot = 0.319844892419163 | epot = -15.1165585149384 | etot = -14.642433245081
-171000 ekin = 0.168926178619937 | erot = 0.297877221607912 | epot = -15.1092366452878 | etot = -14.64243324506
-172000 ekin = 0.184671319362945 | erot = 0.281112611137957 | epot = -15.1082171755535 | etot = -14.6424332450526
-173000 ekin = 0.201188345435608 | erot = 0.269999595570643 | epot = -15.1136211860654 | etot = -14.6424332450591
-174000 ekin = 0.218103052205593 | erot = 0.264814547402958 | epot = -15.1253508446879 | etot = -14.6424332450793
-175000 ekin = 0.235007413034248 | erot = 0.26565354594967 | epot = -15.1430942040961 | etot = -14.6424332451122
-176000 ekin = 0.251474534266605 | erot = 0.272431389431399 | epot = -15.1663391688545 | etot = -14.6424332451565
-177000 ekin = 0.267075225142185 | erot = 0.284887984977542 | epot = -15.1943964553297 | etot = -14.64243324521
-178000 ekin = 0.281395553894086 | erot = 0.302602030913814 | epot = -15.2264308300784 | etot = -14.6424332452705
-179000 ekin = 0.294054514410706 | erot = 0.325011526056047 | epot = -15.2614992858018 | etot = -14.642433245335
-180000 ekin = 0.304720692895809 | erot = 0.351440214933843 | epot = -15.2985941532305 | etot = -14.6424332454008
-181000 ekin = 0.31312665891731 | erot = 0.381128639600658 | epot = -15.3366885439828 | etot = -14.6424332454648
-182000 ekin = 0.319079775822511 | erot = 0.413268071112237 | epot = -15.3747810924591 | etot = -14.6424332455244
-183000 ekin = 0.322468290004652 | erot = 0.447035301735071 | epot = -15.4119368373172 | etot = -14.6424332455774
-184000 ekin = 0.323261947553553 | erot = 0.481626155079182 | epot = -15.447321348255 | etot = -14.6424332456223
-185000 ekin = 0.321506983529694 | erot = 0.516285658867092 | epot = -15.4802258880547 | etot = -14.6424332456579
-186000 ekin = 0.317316057632528 | erot = 0.55033313262905 | epot = -15.5100824359457 | etot = -14.6424332456841
-187000 ekin = 0.310854440588901 | erot = 0.583180936762646 | epot = -15.5364686230527 | etot = -14.6424332457011
-188000 ekin = 0.302324329762727 | erot = 0.614346238386904 | epot = -15.5591038138593 | etot = -14.6424332457097
-189000 ekin = 0.291949445195851 | erot = 0.643455779015123 | epot = -15.5778384699218 | etot = -14.6424332457108
-190000 ekin = 0.279961942766932 | erot = 0.670244185707557 | epot = -15.5926393741802 | etot = -14.6424332457057
-191000 ekin = 0.266593185652274 | erot = 0.694546781237238 | epot = -15.6035732125847 | etot = -14.6424332456952
-192000 ekin = 0.252069141621898 | erot = 0.716288088791539 | epot = -15.6107904760939 | etot = -14.6424332456804
-193000 ekin = 0.236610293252604 | erot = 0.735467302247627 | epot = -15.6145108411624 | etot = -14.6424332456621
-194000 ekin = 0.220435149403497 | erot = 0.752141943032621 | epot = -15.615010338077 | etot = -14.6424332456409
-195000 ekin = 0.203765880091669 | erot = 0.766410799035668 | epot = -15.6126099247448 | etot = -14.6424332456175
-196000 ekin = 0.18683433903566 | erot = 0.778397083256566 | epot = -15.6076646678848 | etot = -14.6424332455926
-197000 ekin = 0.169886782292475 | erot = 0.788232586076231 | epot = -15.6005526139356 | etot = -14.6424332455669
-198000 ekin = 0.153185871076313 | erot = 0.796043434544288 | epot = -15.5916625511618 | etot = -14.6424332455412
-199000 ekin = 0.137008972985806 | erot = 0.801937915803797 | epot = -15.5813801343063 | etot = -14.6424332455167
-200000 ekin = 0.121642272363325 | erot = 0.805996673265862 | epot = -15.5700721911235 | etot = -14.6424332454943
-201000 ekin = 0.107370722655158 | erot = 0.80826545681021 | epot = -15.5580694249408 | etot = -14.6424332454755
-202000 ekin = 0.0944644042380686 | erot = 0.808750524312687 | epot = -15.5456481740119 | etot = -14.6424332454612
-203000 ekin = 0.0831623790884404 | erot = 0.807416772445398 | epot = -15.5330123969864 | etot = -14.6424332454526
-204000 ekin = 0.0736556272327849 | erot = 0.80418872542083 | epot = -15.5202775981042 | etot = -14.6424332454506
-205000 ekin = 0.066071040166992 | erot = 0.798954607356127 | epot = -15.5074588929787 | etot = -14.6424332454556
-206000 ekin = 0.0604586317676969 | erot = 0.791573809423779 | epot = -15.4944656866589 | etot = -14.6424332454674
-207000 ekin = 0.0567840026879154 | erot = 0.781888054797448 | epot = -15.4811053029705 | etot = -14.6424332454851
-208000 ekin = 0.0549275971597956 | erot = 0.769736381378278 | epot = -15.4670972240452 | etot = -14.6424332455071
-209000 ekin = 0.0546914447534107 | erot = 0.754973659532307 | epot = -15.4520983498168 | etot = -14.642433245531
-210000 ekin = 0.0558130126770382 | erot = 0.737491764373139 | epot = -15.4357380226042 | etot = -14.642433245554
-211000 ekin = 0.0579847210232175 | erot = 0.717241838878594 | epot = -15.4176598054751 | etot = -14.6424332455733
-212000 ekin = 0.0608768356197291 | erot = 0.694255492638144 | epot = -15.3975655738438 | etot = -14.642433245586
-213000 ekin = 0.0641610427072956 | erot = 0.668662476162839 | epot = -15.37525676446 | etot = -14.6424332455898
-214000 ekin = 0.06753210435751 | erot = 0.640702495518234 | epot = -15.3506678454592 | etot = -14.6424332455835
-215000 ekin = 0.0707255336353407 | erot = 0.610729417269012 | epot = -15.3238881964708 | etot = -14.6424332455665
-216000 ekin = 0.0735300437817614 | erot = 0.579207054839078 | epot = -15.2951703441601 | etot = -14.6424332455392
-217000 ekin = 0.0757943994877656 | erot = 0.546696813211925 | epot = -15.2649244582025 | etot = -14.6424332455028
-218000 ekin = 0.0774290394165114 | erot = 0.51383845121948 | epot = -15.2337007360952 | etot = -14.6424332454592
-219000 ekin = 0.0784033323141814 | erot = 0.481325894964792 | epot = -15.2021624726897 | etot = -14.6424332454107
-220000 ekin = 0.0787395495608023 | erot = 0.449880299622429 | epot = -15.1710530945426 | etot = -14.6424332453594
-221000 ekin = 0.0785046319672615 | erot = 0.420222425160601 | epot = -15.1411603024356 | etot = -14.6424332453078
-222000 ekin = 0.0778006814269721 | erot = 0.39304597217159 | epot = -15.1132798988567 | etot = -14.6424332452581
-223000 ekin = 0.0767549035385447 | erot = 0.368992968911897 | epot = -15.0881811176628 | etot = -14.6424332452123
-224000 ekin = 0.0755095293703893 | erot = 0.348631757033145 | epot = -15.0665745315757 | etot = -14.6424332451722
-225000 ekin = 0.0742120885667742 | erot = 0.332437700429458 | epot = -15.0490830341357 | etot = -14.6424332451395
-226000 ekin = 0.073006302869323 | erot = 0.320776497502283 | epot = -15.0362160454868 | etot = -14.6424332451152
-227000 ekin = 0.0720238140882433 | erot = 0.313889923629061 | epot = -15.0283469828184 | etot = -14.6424332451011
-228000 ekin = 0.0713769419939847 | erot = 0.311883945247506 | epot = -15.0256941323392 | etot = -14.6424332450977
-229000 ekin = 0.0711526728858743 | erot = 0.314719386439641 | epot = -15.0283053044313 | etot = -14.6424332451058
-230000 ekin = 0.0714080974066408 | erot = 0.322205638589943 | epot = -15.0360469811226 | etot = -14.642433245126
-231000 ekin = 0.0721675361190023 | erot = 0.333998222201819 | epot = -15.0485990034788 | etot = -14.642433245158
-232000 ekin = 0.0734216022905603 | erot = 0.349601270465958 | epot = -15.0654561179576 | etot = -14.6424332452011
-233000 ekin = 0.0751284397505271 | erot = 0.368376135875951 | epot = -15.085937820881 | etot = -14.6424332452545
-234000 ekin = 0.0772173235442621 | erot = 0.389557254433776 | epot = -15.1092078232944 | etot = -14.6424332453164
-235000 ekin = 0.0795947059802265 | erot = 0.412276079790441 | epot = -15.1343040311543 | etot = -14.6424332453836
-236000 ekin = 0.0821526186146775 | erot = 0.43559329564772 | epot = -15.160179159716 | etot = -14.6424332454536
-237000 ekin = 0.0847791014240061 | erot = 0.458538653864716 | epot = -15.1857510008108 | etot = -14.6424332455221
-238000 ekin = 0.0873700423858637 | erot = 0.480156759886701 | epot = -15.2099600478579 | etot = -14.6424332455853
-239000 ekin = 0.0898415153137649 | erot = 0.499556095552604 | epot = -15.2318308565057 | etot = -14.6424332456393
-240000 ekin = 0.0921414623535621 | erot = 0.515957735401017 | epot = -15.2505324434351 | etot = -14.6424332456806
-241000 ekin = 0.0942594490144011 | erot = 0.528739776886579 | epot = -15.2654324716071 | etot = -14.6424332457061
-242000 ekin = 0.0962332805881029 | erot = 0.537473606136305 | epot = -15.2761401324386 | etot = -14.6424332457142
-243000 ekin = 0.0981515319338902 | erot = 0.541948785980292 | epot = -15.2825335636184 | etot = -14.6424332457042
-244000 ekin = 0.100151482351193 | erot = 0.542184479374338 | epot = -15.2847692074024 | etot = -14.6424332456769
-245000 ekin = 0.102412491095761 | erot = 0.538426702317763 | epot = -15.2832724390477 | etot = -14.6424332456342
-246000 ekin = 0.105145395544795 | erot = 0.531132085866374 | epot = -15.2787107269897 | etot = -14.6424332455785
-247000 ekin = 0.108578961411983 | erot = 0.520939994206881 | epot = -15.2719522011324 | etot = -14.6424332455135
-248000 ekin = 0.112944688754523 | erot = 0.508635652295277 | epot = -15.2640135864926 | etot = -14.6424332454428
-249000 ekin = 0.11846134890514 | erot = 0.495107336753422 | epot = -15.2560019310289 | etot = -14.6424332453704
-250000 ekin = 0.125320510713214 | erot = 0.48130071319683 | epot = -15.2490544692099 | etot = -14.6424332452999
-251000 ekin = 0.133674056955099 | erot = 0.468173145423569 | epot = -15.2442804476134 | etot = -14.6424332452347
-252000 ekin = 0.143624355872782 | erot = 0.456650355973676 | epot = -15.2427079570244 | etot = -14.6424332451779
-253000 ekin = 0.155217400154351 | erot = 0.447587277165331 | epot = -15.2452379224514 | etot = -14.6424332451318
-254000 ekin = 0.168438906844348 | erot = 0.441734376017242 | epot = -15.2526065279594 | etot = -14.6424332450978
-255000 ekin = 0.183213121644194 | erot = 0.43971022735347 | epot = -15.2653565940749 | etot = -14.6424332450772
-256000 ekin = 0.199403908832166 | erot = 0.441980689733479 | epot = -15.2838178436365 | etot = -14.6424332450708
-257000 ekin = 0.216817638461889 | erot = 0.448844730305189 | epot = -15.3080956138459 | etot = -14.6424332450788
-258000 ekin = 0.235207399035754 | erot = 0.460426746275392 | epot = -15.338067390412 | etot = -14.6424332451008
-259000 ekin = 0.254278151366129 | erot = 0.476675120648644 | epot = -15.373386517151 | etot = -14.6424332451362
-260000 ekin = 0.273692576676924 | erot = 0.49736669170667 | epot = -15.4134925135676 | etot = -14.642433245184
-261000 ekin = 0.293077534073102 | erot = 0.522116767905281 | epot = -15.4576275472213 | etot = -14.6424332452429
-262000 ekin = 0.312031202020399 | erot = 0.550394247121215 | epot = -15.5048586944527 | etot = -14.642433245311
-263000 ekin = 0.330131107615849 | erot = 0.581541281999657 | epot = -15.554105635002 | etot = -14.6424332453865
-264000 ekin = 0.346943319969814 | erot = 0.614796773447099 | epot = -15.6041733388837 | etot = -14.6424332454667
-265000 ekin = 0.362033078254078 | erot = 0.64932279499714 | epot = -15.6537891188008 | etot = -14.6424332455496
-266000 ekin = 0.374977027495969 | erot = 0.684232889060528 | epot = -15.7016431621888 | etot = -14.6424332456323
-267000 ekin = 0.385377045180505 | erot = 0.718621072064159 | epot = -15.7464313629565 | etot = -14.6424332457118
-268000 ekin = 0.392875374675151 | erot = 0.75159036946739 | epot = -15.7868989899282 | etot = -14.6424332457857
-269000 ekin = 0.397170471133891 | erot = 0.782279784278107 | epot = -15.8218835012631 | etot = -14.6424332458511
-270000 ekin = 0.398032662022584 | erot = 0.809888771679725 | epot = -15.8503546796085 | etot = -14.6424332459062
-271000 ekin = 0.395318487593106 | erot = 0.833698516715849 | epot = -15.8714502502576 | etot = -14.6424332459487
-272000 ekin = 0.3889824743465 | erot = 0.853089551914417 | epot = -15.8845052722381 | etot = -14.6424332459772
-273000 ekin = 0.379085147925856 | erot = 0.867555470410714 | epot = -15.8890738643275 | etot = -14.6424332459909
-274000 ekin = 0.365796322187845 | erot = 0.876712662634537 | epot = -15.8849422308118 | etot = -14.6424332459894
-275000 ekin = 0.349393082916426 | erot = 0.880306121918472 | epot = -15.872132450808 | etot = -14.6424332459731
-276000 ekin = 0.330252358900968 | erot = 0.878211432153003 | epot = -15.8508970369967 | etot = -14.6424332459427
-277000 ekin = 0.308838461216024 | erot = 0.870433084880285 | epot = -15.821704791996 | etot = -14.6424332458996
-278000 ekin = 0.285686394600537 | erot = 0.857099294887754 | epot = -15.785218935334 | etot = -14.6424332458457
-279000 ekin = 0.261382042763559 | erot = 0.838453513182875 | epot = -15.7422688017293 | etot = -14.6424332457829
-280000 ekin = 0.236540473323853 | erot = 0.814842890589049 | epot = -15.6938166096265 | etot = -14.6424332457136
-281000 ekin = 0.211783602606715 | erot = 0.786704032858738 | epot = -15.6409208811057 | etot = -14.6424332456403
-282000 ekin = 0.187718337271409 | erot = 0.754546508157302 | epot = -15.5846980909941 | etot = -14.6424332455654
-283000 ekin = 0.16491611509112 | erot = 0.718934708844168 | epot = -15.5262840694266 | etot = -14.6424332454913
-284000 ekin = 0.143894549222822 | erot = 0.680468811937736 | epot = -15.466796606581 | etot = -14.6424332454204
-285000 ekin = 0.125101678374138 | erot = 0.639765701845489 | epot = -15.4073006255745 | etot = -14.6424332453549
-286000 ekin = 0.108903164109909 | erot = 0.597440790007828 | epot = -15.3487771994138 | etot = -14.6424332452961
-287000 ekin = 0.0955726645582895 | erot = 0.554091668601936 | epot = -15.2920975784057 | etot = -14.6424332452455
-288000 ekin = 0.0852855448043095 | erot = 0.510284456818714 | epot = -15.2380032468271 | etot = -14.6424332452041
-289000 ekin = 0.0781160413143099 | erot = 0.466543535619487 | epot = -15.187092822106 | etot = -14.6424332451722
-290000 ekin = 0.0740379578661698 | erot = 0.423345127585219 | epot = -15.1398163306013 | etot = -14.6424332451499
-291000 ekin = 0.0729289100679055 | erot = 0.38111487943343 | epot = -15.0964770346381 | etot = -14.6424332451368
-292000 ekin = 0.07457803579739 | erot = 0.340229271733799 | epot = -15.0572405526628 | etot = -14.6424332451316
-293000 ekin = 0.0786969407585632 | erot = 0.301020346544403 | epot = -15.0221505324361 | etot = -14.6424332451332
-294000 ekin = 0.0849334564747931 | erot = 0.263782947584683 | epot = -14.9911496491992 | etot = -14.6424332451397
-295000 ekin = 0.0928875723651433 | erot = 0.228783448803118 | epot = -14.964104266318 | etot = -14.6424332451498
-296000 ekin = 0.102128697511344 | erot = 0.196268840383812 | epot = -14.9408307830567 | etot = -14.6424332451616
-297000 ekin = 0.112213252500573 | erot = 0.166475068215632 | epot = -14.9211215658898 | etot = -14.6424332451736
-298000 ekin = 0.122701527070322 | erot = 0.139633685444096 | epot = -14.9047684576989 | etot = -14.6424332451845
-299000 ekin = 0.133172792913731 | erot = 0.115976150687847 | epot = -14.891582188795 | etot = -14.6424332451934
-300000 ekin = 0.143237839709879 | erot = 0.0957354521197614 | epot = -14.8814065370294 | etot = -14.6424332451998
-301000 ekin = 0.152548387990868 | erot = 0.079145090872109 | epot = -14.8741267240665 | etot = -14.6424332452036
-302000 ekin = 0.160803184301541 | erot = 0.0664357608556664 | epot = -14.869672190362 | etot = -14.6424332452048
-303000 ekin = 0.167750948488392 | erot = 0.0578302677258683 | epot = -14.8680144614181 | etot = -14.6424332452038
-304000 ekin = 0.173190665588574 | erot = 0.053537313638039 | epot = -14.869161224428 | etot = -14.6424332452014
-305000 ekin = 0.17696995295018 | erot = 0.0537447402922378 | epot = -14.8731479384404 | etot = -14.642433245198
-306000 ekin = 0.178982363291699 | erot = 0.0586126977894969 | epot = -14.8800283062755 | etot = -14.6424332451943
-307000 ekin = 0.179164502945091 | erot = 0.0682670321079287 | epot = -14.8898647802439 | etot = -14.6424332451908
-308000 ekin = 0.177493763289092 | erot = 0.0827930029211812 | epot = -14.9027200113984 | etot = -14.6424332451881
-309000 ekin = 0.173987301152073 | erot = 0.102229291873313 | epot = -14.9186498382119 | etot = -14.6424332451865
-310000 ekin = 0.168702678648375 | erot = 0.126562162218708 | epot = -14.9376980860533 | etot = -14.6424332451862
-311000 ekin = 0.161740297010248 | erot = 0.155719593409014 | epot = -14.9598931356065 | etot = -14.6424332451872
-312000 ekin = 0.153247440126422 | erot = 0.189565237979898 | epot = -14.985245923296 | etot = -14.6424332451897
-313000 ekin = 0.143423389998644 | erot = 0.227892126762103 | epot = -15.0137487619544 | etot = -14.6424332451937
-314000 ekin = 0.132524706020331 | erot = 0.270416174781572 | epot = -15.0453741260009 | etot = -14.642433245199
-315000 ekin = 0.120869409554577 | erot = 0.316769708289568 | epot = -15.0800723630506 | etot = -14.6424332452064
-316000 ekin = 0.1088385461069 | erot = 0.366495437994217 | epot = -15.1177672293174 | etot = -14.6424332452163
-317000 ekin = 0.0968734934299855 | erot = 0.419041536808397 | epot = -15.1583482754675 | etot = -14.6424332452291
-318000 ekin = 0.0854675378572644 | erot = 0.473758725762784 | epot = -15.2016595088659 | etot = -14.6424332452459
-319000 ekin = 0.075150727147421 | erot = 0.529900497446475 | epot = -15.2474844698617 | etot = -14.6424332452678
-320000 ekin = 0.0664678443385232 | erot = 0.586627760737823 | epot = -15.2955288503722 | etot = -14.6424332452959
-321000 ekin = 0.059950459058179 | erot = 0.643019202689393 | epot = -15.3454029070786 | etot = -14.6424332453311
-322000 ekin = 0.0560852142815268 | erot = 0.698088453264993 | epot = -15.3966069129204 | etot = -14.6424332453739
-323000 ekin = 0.0552815181260069 | erot = 0.750808639914419 | epot = -15.4485234034645 | etot = -14.6424332454241
-324000 ekin = 0.0578423255211866 | erot = 0.800144112656301 | epot = -15.5004196836582 | etot = -14.6424332454807
-325000 ekin = 0.0639414864635146 | erot = 0.845088070114596 | epot = -15.5514628021197 | etot = -14.6424332455416
-326000 ekin = 0.0736101694204752 | erot = 0.884703689967817 | epot = -15.6007471049927 | etot = -14.6424332456044
-327000 ekin = 0.0867333560885487 | erot = 0.918165419814667 | epot = -15.6473320215694 | etot = -14.6424332456662
-328000 ekin = 0.103055779602217 | erot = 0.944796600226744 | epot = -15.690285625553 | etot = -14.642433245724
-329000 ekin = 0.1221954461684 | erot = 0.96409978159851 | epot = -15.7287284735425 | etot = -14.6424332457755
-330000 ekin = 0.143662406707273 | erot = 0.975776996242528 | epot = -15.7618726487686 | etot = -14.6424332458188
-331000 ekin = 0.166880785130064 | erot = 0.979738667524189 | epot = -15.7890526985066 | etot = -14.6424332458523
-332000 ekin = 0.191212923965915 | erot = 0.976101405909937 | epot = -15.8097475757514 | etot = -14.6424332458755
-333000 ekin = 0.215985355315125 | erot = 0.965176233546748 | epot = -15.8235948347498 | etot = -14.6424332458879
-334000 ekin = 0.24051665682631 | erot = 0.947449485120597 | epot = -15.8303993878361 | etot = -14.6424332458892
-335000 ekin = 0.26414689608108 | erot = 0.923558676876283 | epot = -15.8301388188364 | etot = -14.6424332458791
-336000 ekin = 0.286267467748829 | erot = 0.894265184768752 | epot = -15.8229658983753 | etot = -14.6424332458577
-337000 ekin = 0.306349134744513 | erot = 0.860424939344407 | epot = -15.8092073199143 | etot = -14.6424332458254
-338000 ekin = 0.323965497669025 | erot = 0.822957838329877 | epot = -15.7893565817819 | etot = -14.642433245783
-339000 ekin = 0.338809250783304 | erot = 0.782816380156787 | epot = -15.7640588766722 | etot = -14.6424332457321
-340000 ekin = 0.350699444228141 | erot = 0.740954141308451 | epot = -15.7340868312115 | etot = -14.6424332456749
-341000 ekin = 0.359579293531071 | erot = 0.698295027836097 | epot = -15.700307566981 | etot = -14.6424332456138
-342000 ekin = 0.365505462149765 | erot = 0.655704542038121 | epot = -15.6636432497398 | etot = -14.6424332455519
-343000 ekin = 0.368630832656567 | erot = 0.613964463467572 | epot = -15.6250285416159 | etot = -14.6424332454918
-344000 ekin = 0.369183369584817 | erot = 0.573752273081738 | epot = -15.5853688881026 | etot = -14.642433245436
-345000 ekin = 0.367443732820373 | erot = 0.535626361233109 | epot = -15.54550333944 | etot = -14.6424332453865
-346000 ekin = 0.363723933128383 | erot = 0.500017626275288 | epot = -15.5061748047483 | etot = -14.6424332453446
-347000 ekin = 0.358348705274846 | erot = 0.467227585425628 | epot = -15.4680095360116 | etot = -14.6424332453111
-348000 ekin = 0.351640582952566 | erot = 0.4374326669059 | epot = -15.4315064951446 | etot = -14.6424332452861
-349000 ekin = 0.343909024693087 | erot = 0.410693986167346 | epot = -15.3970362561292 | etot = -14.6424332452687
-350000 ekin = 0.335443435967581 | erot = 0.386971649877954 | epot = -15.3648483311043 | etot = -14.6424332452588
-351000 ekin = 0.326509584093039 | erot = 0.366142474248718 | epot = -15.335085303596 | etot = -14.6424332452543
-352000 ekin = 0.317348699021883 | erot = 0.348019930398466 | epot = -15.3078018746745 | etot = -14.6424332452541
-353000 ekin = 0.308178466648788 | erot = 0.332375117499591 | epot = -15.2829868294052 | etot = -14.6424332452568
-354000 ekin = 0.299195119854707 | erot = 0.318957598137064 | epot = -15.2605859632527 | etot = -14.6424332452609
-355000 ekin = 0.290575888249379 | erot = 0.307515001368934 | epot = -15.2405241348835 | etot = -14.6424332452652
-356000 ekin = 0.282481160313156 | erot = 0.297810406216369 | epot = -15.222724811798 | etot = -14.6424332452685
-357000 ekin = 0.275055828994531 | erot = 0.289636664277624 | epot = -15.2071257385424 | etot = -14.6424332452703
-358000 ekin = 0.268429427255711 | erot = 0.282827006912599 | epot = -15.1936896794384 | etot = -14.6424332452701
-359000 ekin = 0.262714810202522 | erot = 0.27726150785896 | epot = -15.1824095633295 | etot = -14.642433245268
-360000 ekin = 0.258005302570153 | erot = 0.27286922775014 | epot = -15.1733077755847 | etot = -14.6424332452644
-361000 ekin = 0.254370400622442 | erot = 0.269626137803928 | epot = -15.1664297836866 | etot = -14.6424332452602
-362000 ekin = 0.251850290179253 | erot = 0.267549186090195 | epot = -15.1618327215257 | etot = -14.6424332452562
-363000 ekin = 0.250449609863304 | erot = 0.266687109599918 | epot = -15.159569964717 | etot = -14.6424332452538
-364000 ekin = 0.250131041863865 | erot = 0.267108788860229 | epot = -15.1596730759782 | etot = -14.6424332452541
-365000 ekin = 0.250809442162603 | erot = 0.268890073930453 | epot = -15.1621327613513 | etot = -14.6424332452583
-366000 ekin = 0.252347318763936 | erot = 0.272100073008305 | epot = -15.1668806370397 | etot = -14.6424332452674
-367000 ekin = 0.254552520179196 | erot = 0.276787886821285 | epot = -15.1737736522827 | etot = -14.6424332452822
-368000 ekin = 0.257178996154131 | erot = 0.282970699525181 | epot = -15.1825829409825 | etot = -14.6424332453031
-369000 ekin = 0.259931424909745 | erot = 0.290624011144299 | epot = -15.192988681384 | etot = -14.64243324533
-370000 ekin = 0.262474349327928 | erot = 0.299674631815222 | epot = -15.2045822265054 | etot = -14.6424332453623
-371000 ekin = 0.264446209429907 | erot = 0.309996869296871 | epot = -15.2168763241254 | etot = -14.6424332453986
-372000 ekin = 0.265478281863389 | erot = 0.321412142685457 | epot = -15.2293236699861 | etot = -14.6424332454373
-373000 ekin = 0.265218028292376 | erot = 0.333692059446785 | epot = -15.2413433332155 | etot = -14.6424332454763
-374000 ekin = 0.263355721250448 | erot = 0.346564809668627 | epot = -15.2523537764321 | etot = -14.642433245513
-375000 ekin = 0.259652497503897 | erot = 0.359724567994853 | epot = -15.2618103110439 | etot = -14.6424332455451
-376000 ekin = 0.253967268937808 | erot = 0.372843454380789 | epot = -15.2692439688887 | etot = -14.6424332455701
-377000 ekin = 0.246279333501477 | erot = 0.385585491294775 | epot = -15.274298070382 | etot = -14.6424332455858
-378000 ekin = 0.236703249878247 | erot = 0.397621906698149 | epot = -15.2767584021673 | etot = -14.6424332455909
-379000 ekin = 0.225492756944964 | erot = 0.408647066931745 | epot = -15.2765730694618 | etot = -14.6424332455851
-380000 ekin = 0.213031377539245 | erot = 0.418394278996723 | epot = -15.2738589021049 | etot = -14.642433245569
-381000 ekin = 0.199808877315916 | erot = 0.426650676211877 | epot = -15.2688927990715 | etot = -14.6424332455437
-382000 ekin = 0.186384809019047 | erot = 0.433270396055878 | epot = -15.2620884505868 | etot = -14.6424332455119
-383000 ekin = 0.17334261614412 | erot = 0.43818527905067 | epot = -15.253961140671 | etot = -14.6424332454763
-384000 ekin = 0.161239700831456 | erot = 0.441412371402826 | epot = -15.2450853176736 | etot = -14.6424332454393
-385000 ekin = 0.150559954647611 | erot = 0.44305761255287 | epot = -15.2360508126044 | etot = -14.6424332454039
-386000 ekin = 0.141675129699194 | erot = 0.443315241523142 | epot = -15.2274236165942 | etot = -14.6424332453719
-387000 ekin = 0.134820015697999 | erot = 0.442462667348848 | epot = -15.2197159283911 | etot = -14.6424332453443
-388000 ekin = 0.13008397641356 | erot = 0.440850813513913 | epot = -15.2133680352489 | etot = -14.6424332453214
-389000 ekin = 0.127418570237893 | erot = 0.438890246279018 | epot = -15.2087420618201 | etot = -14.6424332453031
-390000 ekin = 0.126658423093208 | erot = 0.43703370208609 | epot = -15.2061253704679 | etot = -14.6424332452886
-391000 ekin = 0.127550804261 | erot = 0.435755902066193 | epot = -15.2057399516044 | etot = -14.6424332452772
-392000 ekin = 0.129788752935804 | erot = 0.435531744058787 | epot = -15.2077537422628 | etot = -14.6424332452682
-393000 ekin = 0.13304305531626 | erot = 0.436814065078293 | epot = -15.2122903656558 | etot = -14.6424332452612
-394000 ekin = 0.136989561466103 | erot = 0.440012156511466 | epot = -15.2194349632339 | etot = -14.6424332452564
-395000 ekin = 0.14132983304257 | erot = 0.445472096886654 | epot = -15.2292351751829 | etot = -14.6424332452536
-396000 ekin = 0.145804542777681 | erot = 0.453459767650199 | epot = -15.2416975556816 | etot = -14.6424332452538
-397000 ekin = 0.150200153189366 | erot = 0.464147173463272 | epot = -15.25678057191 | etot = -14.6424332452573
-398000 ekin = 0.15435008976728 | erot = 0.477602441560255 | epot = -15.2743857765924 | etot = -14.6424332452649
-399000 ekin = 0.158131920623959 | erot = 0.493783661157207 | epot = -15.2943488270583 | etot = -14.6424332452771
-400000 ekin = 0.161462056175853 | erot = 0.512536568007593 | epot = -15.3164318694778 | etot = -14.6424332452943
-401000 ekin = 0.164289301183567 | erot = 0.533595989003385 | epot = -15.3403185355036 | etot = -14.6424332453166
-402000 ekin = 0.166588323053572 | erot = 0.55659092884037 | epot = -15.3656124972378 | etot = -14.6424332453439
-403000 ekin = 0.16835381038289 | erot = 0.58105318364463 | epot = -15.3918402394033 | etot = -14.6424332453758
-404000 ekin = 0.169595821304614 | erot = 0.606429376023061 | epot = -15.4184584427392 | etot = -14.6424332454115
-405000 ekin = 0.170336578565564 | erot = 0.632096292540154 | epot = -15.4448661165559 | etot = -14.6424332454501
-406000 ekin = 0.170608761982374 | erot = 0.657379344514133 | epot = -15.4704213519868 | etot = -14.6424332454903
-407000 ekin = 0.170455178570794 | erot = 0.681573854093717 | epot = -15.494462278195 | etot = -14.6424332455305
-408000 ekin = 0.169929554813016 | erot = 0.703968692150293 | epot = -15.5163314925322 | etot = -14.6424332455689
-409000 ekin = 0.169098093454333 | erot = 0.723871579520596 | epot = -15.5354029185788 | etot = -14.6424332456039
-410000 ekin = 0.168041369043282 | erot = 0.740635137247647 | epot = -15.5511097519246 | etot = -14.6424332456336
-411000 ekin = 0.166856102811057 | erot = 0.753682569970613 | epot = -15.5629719184382 | etot = -14.6424332456565
-412000 ekin = 0.165656359034687 | erot = 0.76253172509273 | epot = -15.5706213297985 | etot = -14.6424332456711
-413000 ekin = 0.164573741712574 | erot = 0.766816218739474 | epot = -15.5738232061285 | etot = -14.6424332456765
-414000 ekin = 0.163756240958045 | erot = 0.766302377571816 | epot = -15.5724918642017 | etot = -14.6424332456719
-415000 ekin = 0.163365479945339 | erot = 0.760900920225148 | epot = -15.5666996458277 | etot = -14.6424332456572
-416000 ekin = 0.163572240093402 | erot = 0.750672586700066 | epot = -15.5566780724265 | etot = -14.642433245633
-417000 ekin = 0.164550286198168 | erot = 0.735827297892153 | epot = -15.5428108296905 | etot = -14.6424332456002
-418000 ekin = 0.166468663391044 | erot = 0.716716857301884 | epot = -15.5256187662531 | etot = -14.6424332455602
-419000 ekin = 0.169482781124195 | erot = 0.693821649100888 | epot = -15.5057376757398 | etot = -14.6424332455147
-420000 ekin = 0.173724722664409 | erot = 0.667732191685395 | epot = -15.4838901598156 | etot = -14.6424332454658
-421000 ekin = 0.179293310757521 | erot = 0.6391267255838 | epot = -15.4608532817571 | etot = -14.6424332454157
-422000 ekin = 0.186244514517606 | erot = 0.608746211201722 | epot = -15.437423971086 | etot = -14.6424332453667
-423000 ekin = 0.19458279814308 | erot = 0.577368165579534 | epot = -15.4143842090434 | etot = -14.6424332453208
-424000 ekin = 0.204253993027993 | erot = 0.545780680988055 | epot = -15.3924679192961 | etot = -14.64243324528
-425000 ekin = 0.215140228915628 | erot = 0.514757766833693 | epot = -15.3723312409952 | etot = -14.6424332452459
-426000 ekin = 0.227057395196094 | erot = 0.485036881516685 | epot = -15.3545275219322 | etot = -14.6424332452194
-427000 ekin = 0.2397555262249 | erot = 0.457299221562917 | epot = -15.3394879929896 | etot = -14.6424332452018
-428000 ekin = 0.252922416268525 | erot = 0.432153058136034 | epot = -15.3275087195978 | etot = -14.6424332451932
-429000 ekin = 0.266190667178493 | erot = 0.410120192009067 | epot = -15.3187441043812 | etot = -14.6424332451936
-430000 ekin = 0.279148248284974 | erot = 0.391625457763382 | epot = -15.3132069512513 | etot = -14.6424332452029
-431000 ekin = 0.29135249529286 | erot = 0.376989149811693 | epot = -15.3107748903245 | etot = -14.64243324522
-432000 ekin = 0.302347287569365 | erot = 0.366422254467258 | epot = -15.3112027872808 | etot = -14.6424332452442
-433000 ekin = 0.311682921770367 | erot = 0.360024429013421 | epot = -15.3141405960571 | etot = -14.6424332452733
-434000 ekin = 0.318937954386236 | erot = 0.357784738271833 | epot = -15.3191559379639 | etot = -14.6424332453059
-435000 ekin = 0.323742037713895 | erot = 0.359585207274089 | epot = -15.3257604903287 | etot = -14.6424332453407
-436000 ekin = 0.325798554030487 | erot = 0.365207245307322 | epot = -15.3334390447139 | etot = -14.6424332453761
-437000 ekin = 0.324905697096463 | erot = 0.374340922351957 | epot = -15.3416798648574 | etot = -14.6424332454089
-438000 ekin = 0.320974589857369 | erot = 0.386596930163013 | epot = -15.3500047654581 | etot = -14.6424332454377
-439000 ekin = 0.314043077745089 | erot = 0.401520852188733 | epot = -15.3579971753951 | etot = -14.6424332454613
-440000 ekin = 0.304283988018853 | erot = 0.418609132217991 | epot = -15.3653263657148 | etot = -14.6424332454779
-441000 ekin = 0.292006859109404 | erot = 0.437325916197886 | epot = -15.3717660207937 | etot = -14.6424332454864
-442000 ekin = 0.277652365812269 | erot = 0.457119792524577 | epot = -15.3772054038238 | etot = -14.6424332454869
-443000 ekin = 0.261778853587318 | erot = 0.477439412182355 | epot = -15.3816515112496 | etot = -14.6424332454799
-444000 ekin = 0.245040553430214 | erot = 0.497747053383824 | epot = -15.3852208522809 | etot = -14.6424332454669
-445000 ekin = 0.228157260415731 | erot = 0.517529408210585 | epot = -15.3881199140755 | etot = -14.6424332454491
-446000 ekin = 0.211875681724412 | erot = 0.536305196865295 | epot = -15.3906141240194 | etot = -14.6424332454297
-447000 ekin = 0.196923472676251 | erot = 0.55362963276261 | epot = -15.3929863508503 | etot = -14.6424332454115
-448000 ekin = 0.183958277875551 | erot = 0.569096233380425 | epot = -15.3954877566541 | etot = -14.6424332453982
-449000 ekin = 0.173515771308133 | erot = 0.58233694716115 | epot = -15.3982859638622 | etot = -14.642433245393
-450000 ekin = 0.165962361194704 | erot = 0.593021970155263 | epot = -15.4014175767483 | etot = -14.6424332453983
-451000 ekin = 0.161459280831059 | erot = 0.600860851258439 | epot = -15.4047533775047 | etot = -14.6424332454152
-452000 ekin = 0.159944578250382 | erot = 0.605606408084731 | epot = -15.4079842317782 | etot = -14.6424332454431
-453000 ekin = 0.161137653112592 | erot = 0.60706249637563 | epot = -15.4106333949674 | etot = -14.6424332454792
-454000 ekin = 0.164567591511406 | erot = 0.60509577931268 | epot = -15.4120966163435 | etot = -14.6424332455195
-455000 ekin = 0.169622334208391 | erot = 0.599650455426718 | epot = -15.4117060351935 | etot = -14.6424332455584
-456000 ekin = 0.17561180235025 | erot = 0.590763702898742 | epot = -15.4088087508399 | etot = -14.6424332455909
-457000 ekin = 0.181835621982482 | erot = 0.578578749366101 | epot = -15.4028476169608 | etot = -14.6424332456122
-458000 ekin = 0.187645727031656 | erot = 0.563352302650951 | epot = -15.3934312753017 | etot = -14.6424332456191
-459000 ekin = 0.192495880386114 | erot = 0.54545371714998 | epot = -15.3803828431462 | etot = -14.6424332456101
-460000 ekin = 0.195973381638774 | erot = 0.525354597711239 | epot = -15.3637612249358 | etot = -14.6424332455858
-461000 ekin = 0.197811920992994 | erot = 0.503609203462524 | epot = -15.3438543700041 | etot = -14.6424332455486
-462000 ekin = 0.197887724921045 | erot = 0.480827560282241 | epot = -15.3211485307047 | etot = -14.6424332455014
-463000 ekin = 0.196203198487146 | erot = 0.457644248436018 | epot = -15.2962806923716 | etot = -14.6424332454485
-464000 ekin = 0.192863034127871 | erot = 0.4346862204284 | epot = -15.2699824999498 | etot = -14.6424332453935
-465000 ekin = 0.188047435824124 | erot = 0.412542760090356 | epot = -15.2430234412545 | etot = -14.64243324534
-466000 ekin = 0.18198610755457 | erot = 0.391740010671241 | epot = -15.2161593635165 | etot = -14.6424332452907
-467000 ekin = 0.174935400199639 | erot = 0.372721626734284 | epot = -15.1900902721815 | etot = -14.6424332452476
-468000 ekin = 0.167159826103632 | erot = 0.35583625835081 | epot = -15.1654293296664 | etot = -14.642433245212
-469000 ekin = 0.158918218023896 | erot = 0.341331890764782 | epot = -15.142683353973 | etot = -14.6424332451844
-470000 ekin = 0.150454185654319 | erot = 0.329356584633462 | epot = -15.1222440154524 | etot = -14.6424332451646
-471000 ekin = 0.141990180750332 | erot = 0.319964871776705 | epot = -15.1043882976792 | etot = -14.6424332451522
-472000 ekin = 0.133724353868932 | erot = 0.313128906245091 | epot = -15.08928650526 | etot = -14.642433245146
-473000 ekin = 0.125829398102408 | erot = 0.308753392324225 | epot = -15.0770160355716 | etot = -14.642433245145
-474000 ekin = 0.118452666363557 | erot = 0.306693264413833 | epot = -15.0675791759251 | etot = -14.6424332451477
-475000 ekin = 0.111716976219119 | erot = 0.306773053290691 | epot = -15.0609232746627 | etot = -14.6424332451529
-476000 ekin = 0.105721655633339 | erot = 0.308806833537639 | epot = -15.0569617343301 | etot = -14.6424332451591
-477000 ekin = 0.10054352367576 | erot = 0.312617617130302 | epot = -15.0555943859713 | etot = -14.6424332451652
-478000 ekin = 0.0962376398644811 | erot = 0.318055055635326 | epot = -15.0567259406699 | etot = -14.6424332451701
-479000 ekin = 0.0928377950024513 | erot = 0.325010357030152 | epot = -15.0602813972059 | etot = -14.6424332451733
-480000 ekin = 0.0903568546345963 | erot = 0.333427427763319 | epot = -15.066217527572 | etot = -14.6424332451741
-481000 ekin = 0.088787198935855 | erot = 0.343309423709807 | epot = -15.0745298678182 | etot = -14.6424332451725
-482000 ekin = 0.0881016191320308 | erot = 0.354720133057142 | epot = -15.0852549973579 | etot = -14.6424332451687
-483000 ekin = 0.0882551127439617 | erot = 0.367779908272486 | epot = -15.0984682661795 | etot = -14.642433245163
-484000 ekin = 0.0891880440138072 | erot = 0.382656193507619 | epot = -15.1142774826776 | etot = -14.6424332451562
-485000 ekin = 0.0908310739109877 | erot = 0.399549033146302 | epot = -15.1328133522061 | etot = -14.6424332451488
-486000 ekin = 0.0931120890990441 | erot = 0.418672269923144 | epot = -15.154217604164 | etot = -14.6424332451418
-487000 ekin = 0.0959650526392659 | erot = 0.440231422321023 | epot = -15.1786297200963 | etot = -14.642433245136
-488000 ekin = 0.0993402613867423 | erot = 0.464399451384504 | epot = -15.2061729579036 | etot = -14.6424332451324
-489000 ekin = 0.103214957397683 | erot = 0.491291775403278 | epot = -15.2369399779328 | etot = -14.6424332451318
-490000 ekin = 0.107602676597188 | erot = 0.520941965498224 | epot = -15.2709778872309 | etot = -14.6424332451355
-491000 ekin = 0.112559247664625 | erot = 0.553279563916973 | epot = -15.3082720567259 | etot = -14.6424332451443
-492000 ekin = 0.118183136723599 | erot = 0.588111425308464 | epot = -15.3487278071918 | etot = -14.6424332451598
-493000 ekin = 0.12460804012638 | erot = 0.625107908278983 | epot = -15.3921491935888 | etot = -14.6424332451835
-494000 ekin = 0.131986393312559 | erot = 0.663795156035105 | epot = -15.4382147945647 | etot = -14.642433245217
-495000 ekin = 0.140463823900155 | erot = 0.703554605721716 | epot = -15.4864516748841 | etot = -14.6424332452623
-496000 ekin = 0.150146408035833 | erot = 0.743630741563153 | epot = -15.5362103949194 | etot = -14.6424332453204
-497000 ekin = 0.161064579071306 | erot = 0.783147917317561 | epot = -15.5866457417809 | etot = -14.642433245392
-498000 ekin = 0.173139219157371 | erot = 0.821136754972764 | epot = -15.6367092196066 | etot = -14.6424332454764
-499000 ekin = 0.186156317833367 | erot = 0.856570103856702 | epot = -15.6851596672615 | etot = -14.6424332455714
-500000 ekin = 0.199756195068917 | erot = 0.888407758274046 | epot = -15.7305971990159 | etot = -14.642433245673
-501000 ekin = 0.21344151783732 | erot = 0.915648078732857 | epot = -15.7715228423457 | etot = -14.6424332457755
-502000 ekin = 0.226605416597982 | erot = 0.937383433649182 | epot = -15.8064220961193 | etot = -14.6424332458721
-503000 ekin = 0.238577508977576 | erot = 0.952855183124931 | epot = -15.833865938058 | etot = -14.6424332459555
-504000 ekin = 0.248682347016318 | erot = 0.961503066788369 | epot = -15.8526186598236 | etot = -14.6424332460189
-505000 ekin = 0.256302488969577 | erot = 0.963003656366666 | epot = -15.8617393913931 | etot = -14.6424332460568
-506000 ekin = 0.260937583144178 | erot = 0.957293217920571 | epot = -15.8606640471306 | etot = -14.6424332460659
-507000 ekin = 0.262251679299231 | erot = 0.944571918258594 | epot = -15.8492568436029 | etot = -14.6424332460451
-508000 ekin = 0.260103184111397 | erot = 0.925288564934429 | epot = -15.827824995042 | etot = -14.6424332459962
-509000 ekin = 0.254554875280442 | erot = 0.900107536937821 | epot = -15.7970956581413 | etot = -14.6424332459231
-510000 ekin = 0.245864483348175 | erot = 0.86986171798534 | epot = -15.7581594471648 | etot = -14.6424332458313
-511000 ekin = 0.234458914526877 | erot = 0.835496660126416 | epot = -15.7123888203806 | etot = -14.6424332457274
-512000 ekin = 0.220896820239971 | erot = 0.798011684065844 | epot = -15.6613417499238 | etot = -14.642433245618
-513000 ekin = 0.205824805087871 | erot = 0.758403224578284 | epot = -15.6066612751758 | etot = -14.6424332455096
-514000 ekin = 0.189932244116161 | erot = 0.717614706860263 | epot = -15.5499801963839 | etot = -14.6424332454075
-515000 ekin = 0.173908748199765 | erot = 0.676495918872529 | epot = -15.4928379123883 | etot = -14.642433245316
-516000 ekin = 0.158407108508989 | erot = 0.635773516025286 | epot = -15.4366138697725 | etot = -14.6424332452382
-517000 ekin = 0.144013350183886 | erot = 0.596033149118079 | epot = -15.3824797444782 | etot = -14.6424332451762
-518000 ekin = 0.131224514117994 | erot = 0.557712825688904 | epot = -15.3313705849374 | etot = -14.6424332451305
-519000 ekin = 0.120434042405807 | erot = 0.521106495597668 | epot = -15.2839737831041 | etot = -14.6424332451006
-520000 ekin = 0.111924165176683 | erot = 0.486376443199705 | epot = -15.2407338534619 | etot = -14.6424332450855
-521000 ekin = 0.105864424815849 | erot = 0.453572806060381 | epot = -15.2018704759593 | etot = -14.6424332450831
-522000 ekin = 0.102315362067358 | erot = 0.422658367131465 | epot = -15.1674069742899 | etot = -14.6424332450911
-523000 ekin = 0.101236366465137 | erot = 0.393536647096961 | epot = -15.1372062586691 | etot = -14.642433245107
-524000 ekin = 0.102496717236706 | erot = 0.366081244308194 | epot = -15.1110112066729 | etot = -14.642433245128
-525000 ekin = 0.105888887335992 | erot = 0.34016434321467 | epot = -15.0884864757021 | etot = -14.6424332451514
-526000 ekin = 0.111143247850877 | erot = 0.315682368378667 | epot = -15.0692588614047 | etot = -14.6424332451752
-527000 ekin = 0.117943398962365 | erot = 0.292576937806993 | epot = -15.0529535819666 | etot = -14.6424332451972
-528000 ekin = 0.125941474255752 | erot = 0.270849598243849 | epot = -15.0392243177156 | etot = -14.642433245216
-529000 ekin = 0.134772916010328 | erot = 0.250569317239513 | epot = -15.0277754784806 | etot = -14.6424332452307
-530000 ekin = 0.144070383403691 | erot = 0.231872340652251 | epot = -15.018375969297 | etot = -14.6424332452411
-531000 ekin = 0.153476601970616 | erot = 0.21495474143537 | epot = -15.0108645886531 | etot = -14.6424332452472
-532000 ekin = 0.162656054078885 | erot = 0.200058697649297 | epot = -15.0051479969778 | etot = -14.6424332452496
-533000 ekin = 0.171305419081474 | erot = 0.187454143184918 | epot = -15.0011928075154 | etot = -14.642433245249
-534000 ekin = 0.179162595540396 | erot = 0.177417842695335 | epot = -14.9990136834823 | etot = -14.6424332452466
-535000 ekin = 0.186014006486671 | erot = 0.170212094444235 | epot = -14.9986593461737 | etot = -14.6424332452428
-536000 ekin = 0.191699759240431 | erot = 0.166065149228291 | epot = -15.0001981537075 | etot = -14.6424332452388
-537000 ekin = 0.196116169931534 | erot = 0.165155084981491 | epot = -15.0037045001481 | etot = -14.642433245235
-538000 ekin = 0.199215220533694 | erot = 0.167598364573351 | epot = -15.0092468303393 | etot = -14.6424332452323
-539000 ekin = 0.201000709669595 | erot = 0.173443713619053 | epot = -15.0168776685196 | etot = -14.6424332452309
-540000 ekin = 0.201521164038038 | erot = 0.182671367033605 | epot = -15.0266257763031 | etot = -14.6424332452315
-541000 ekin = 0.200859940141528 | erot = 0.195197211442955 | epot = -15.0384903968187 | etot = -14.6424332452342
-542000 ekin = 0.199123298889056 | erot = 0.210880936223658 | epot = -15.052437480352 | etot = -14.6424332452393
-543000 ekin = 0.19642751938404 | erot = 0.22953701778937 | epot = -15.0683977824199 | etot = -14.6424332452465
-544000 ekin = 0.192886294945236 | erot = 0.250947202002185 | epot = -15.086266742204 | etot = -14.6424332452566
-545000 ekin = 0.188599710887435 | erot = 0.274873110235089 | epot = -15.1059060663913 | etot = -14.6424332452688
-546000 ekin = 0.183646045242698 | erot = 0.301067663118868 | epot = -15.1271469536447 | etot = -14.6424332452831
-547000 ekin = 0.178077473818678 | erot = 0.329284179373465 | epot = -15.1497948984913 | etot = -14.6424332452992
-548000 ekin = 0.171920510267324 | erot = 0.359282253783629 | epot = -15.1736360093673 | etot = -14.6424332453164
-549000 ekin = 0.165181670578013 | erot = 0.390829837831145 | epot = -15.1984447537432 | etot = -14.6424332453341
-550000 ekin = 0.157858408655518 | erot = 0.423701326917604 | epot = -15.2239929809249 | etot = -14.6424332453518
-551000 ekin = 0.149954809005955 | erot = 0.457671882716344 | epot = -15.2500599370909 | etot = -14.6424332453686
-552000 ekin = 0.141500835823186 | erot = 0.492508662660355 | epot = -15.2764427438674 | etot = -14.6424332453839
-553000 ekin = 0.132573145481932 | erot = 0.527960055124183 | epot = -15.3029664460032 | etot = -14.6424332453971
-554000 ekin = 0.123314645148981 | erot = 0.563744383269515 | epot = -15.329492273826 | etot = -14.6424332454075
-555000 ekin = 0.113949270903167 | erot = 0.599539792623517 | epot = -15.3559223089418 | etot = -14.6424332454152
-556000 ekin = 0.104788088807775 | erot = 0.634977129563511 | epot = -15.3821984637917 | etot = -14.6424332454204
-557000 ekin = 0.0962230654780801 | erot = 0.669637513724341 | epot = -15.4082938246267 | etot = -14.6424332454242
-558000 ekin = 0.0887059614428306 | erot = 0.703055990480491 | epot = -15.4341951973517 | etot = -14.6424332454284
-559000 ekin = 0.0827118847741739 | erot = 0.734732129423963 | epot = -15.4598772596329 | etot = -14.6424332454348
-560000 ekin = 0.0786899547259678 | erot = 0.764147748398776 | epot = -15.4852709485703 | etot = -14.6424332454456
-561000 ekin = 0.077006772063353 | erot = 0.790791153075906 | epot = -15.5102311706018 | etot = -14.6424332454625
-562000 ekin = 0.0778911706764506 | erot = 0.814186471629049 | epot = -15.534510887792 | etot = -14.6424332454865
-563000 ekin = 0.0813901113672784 | erot = 0.833925925482987 | epot = -15.5577492823675 | etot = -14.6424332455173
-564000 ekin = 0.0873448530219235 | erot = 0.849702302565643 | epot = -15.57948040114 | etot = -14.6424332455524
-565000 ekin = 0.0953935152542986 | erot = 0.861338569497109 | epot = -15.5991653303401 | etot = -14.6424332455887
-566000 ekin = 0.105001366119689 | erot = 0.868811531657212 | epot = -15.6162461433986 | etot = -14.6424332456216
-567000 ekin = 0.115514789210836 | erot = 0.872266750928061 | epot = -15.6302147857854 | etot = -14.6424332456465
-568000 ekin = 0.126230320990563 | erot = 0.87202254676091 | epot = -15.6406861134105 | etot = -14.642433245659
-569000 ekin = 0.136467575205463 | erot = 0.868561781937853 | epot = -15.6474626027996 | etot = -14.6424332456563
-570000 ekin = 0.145634823229245 | erot = 0.862511177262726 | epot = -15.6505792461291 | etot = -14.6424332456371
-571000 ekin = 0.153278250260091 | erot = 0.854608991356116 | epot = -15.6503204872188 | etot = -14.6424332456026
-572000 ekin = 0.159109636953922 | erot = 0.845662918616649 | epot = -15.6472058011259 | etot = -14.6424332455553
-573000 ekin = 0.163011362017366 | erot = 0.83650089231986 | epot = -15.6419454998373 | etot = -14.6424332455001
-574000 ekin = 0.165021239080139 | erot = 0.827918058205197 | epot = -15.6353725427275 | etot = -14.6424332454422
-575000 ekin = 0.165302195908603 | erot = 0.82062347970414 | epot = -15.6283589210001 | etot = -14.6424332453874
-576000 ekin = 0.164102988101199 | erot = 0.815190165398918 | epot = -15.6217263988412 | etot = -14.6424332453411
-577000 ekin = 0.161716152387156 | erot = 0.812011817944536 | epot = -15.6161612156399 | etot = -14.6424332453082
-578000 ekin = 0.158438569371811 | erot = 0.81126934569462 | epot = -15.6121411603585 | etot = -14.6424332452921
-579000 ekin = 0.154538688869358 | erot = 0.812909695780722 | epot = -15.6098816299449 | etot = -14.6424332452948
-580000 ekin = 0.150232988454481 | erot = 0.816638977241796 | epot = -15.6093052110129 | etot = -14.6424332453166
-581000 ekin = 0.145672809814969 | erot = 0.821931135410972 | epot = -15.6100371905821 | etot = -14.6424332453562
-582000 ekin = 0.140941476791511 | erot = 0.828052590350848 | epot = -15.611427312553 | etot = -14.6424332454106
-583000 ekin = 0.136060602599167 | erot = 0.834102246896349 | epot = -15.6125960949712 | etot = -14.6424332454757
-584000 ekin = 0.131003759896591 | erot = 0.839065139158288 | epot = -15.6125021446008 | etot = -14.642433245546
-585000 ekin = 0.125715216483012 | erot = 0.841876757449037 | epot = -15.6100252195478 | etot = -14.6424332456157
-586000 ekin = 0.120131224768942 | erot = 0.841493945666758 | epot = -15.6040584161146 | etot = -14.6424332456789
-587000 ekin = 0.114201380572126 | erot = 0.836967317753738 | epot = -15.5936019440558 | etot = -14.6424332457299
-588000 ekin = 0.107907808226734 | erot = 0.827509595983212 | epot = -15.577850649974 | etot = -14.642433245764
-589000 ekin = 0.101280337909725 | erot = 0.812554260673577 | epot = -15.556267844361 | etot = -14.6424332457777
-590000 ekin = 0.0944063548788355 | erot = 0.79179948842053 | epot = -15.5286390890686 | etot = -14.6424332457692
-591000 ekin = 0.0874345511052061 | erot = 0.765233519223278 | epot = -15.4951013160667 | etot = -14.6424332457382
-592000 ekin = 0.0805723392085111 | erot = 0.733139214285209 | epot = -15.4561447991801 | etot = -14.6424332456864
-593000 ekin = 0.0740771594080883 | erot = 0.696077455348681 | epot = -15.4125878603738 | etot = -14.642433245617
-594000 ekin = 0.0682423089599854 | erot = 0.654850963358098 | epot = -15.3655265178525 | etot = -14.6424332455344
-595000 ekin = 0.0633782539014572 | erot = 0.610451848323546 | epot = -15.3162633476691 | etot = -14.6424332454441
-596000 ekin = 0.0597906540649578 | erot = 0.563997548401054 | epot = -15.2662214478181 | etot = -14.6424332453521
-597000 ekin = 0.0577565493624065 | erot = 0.516660644084201 | epot = -15.216850438711 | etot = -14.6424332452644
-598000 ekin = 0.0575003158536251 | erot = 0.46959829435358 | epot = -15.1695318553938 | etot = -14.6424332451866
-599000 ekin = 0.0591710965286367 | erot = 0.423886769451031 | epot = -15.1254911111031 | etot = -14.6424332451235
-600000 ekin = 0.0628234356891102 | erot = 0.380465849281421 | epot = -15.0857225300491 | etot = -14.6424332450786
-601000 ekin = 0.0684027903378405 | erot = 0.340096852289037 | epot = -15.0509328876809 | etot = -14.6424332450541
-602000 ekin = 0.0757374499128925 | erot = 0.303336891508809 | epot = -15.0215075864722 | etot = -14.6424332450505
-603000 ekin = 0.0845381560106828 | erot = 0.270530726252434 | epot = -14.99750212733 | etot = -14.6424332450669
-604000 ekin = 0.0944063594078121 | erot = 0.241820347963461 | epot = -14.9786599524719 | etot = -14.6424332451006
-605000 ekin = 0.104851562460535 | erot = 0.217171224791041 | epot = -14.9644560323989 | etot = -14.6424332451473
-606000 ekin = 0.115317556389795 | erot = 0.196412930356109 | epot = -14.9541637319474 | etot = -14.6424332452015
-607000 ekin = 0.125216580353228 | erot = 0.179290709847405 | epot = -14.9469405354578 | etot = -14.6424332452571
-608000 ekin = 0.133969542490509 | erot = 0.165523445157638 | epot = -14.9419262329558 | etot = -14.6424332453076
-609000 ekin = 0.141049537028455 | erot = 0.154862582265071 | epot = -14.9383453646402 | etot = -14.6424332453467
-610000 ekin = 0.146025095175882 | erot = 0.147146040888404 | epot = -14.9356043814333 | etot = -14.6424332453691
-611000 ekin = 0.148599079335686 | erot = 0.14234111819369 | epot = -14.9333734429005 | etot = -14.6424332453711
-612000 ekin = 0.148639027542167 | erot = 0.140571068727464 | epot = -14.9316433416208 | etot = -14.6424332453511
-613000 ekin = 0.146195193893263 | erot = 0.142121441395694 | epot = -14.9307498805989 | etot = -14.6424332453099
-614000 ekin = 0.141503544704983 | erot = 0.147424293659382 | epot = -14.9313610836151 | etot = -14.6424332452507
-615000 ekin = 0.134972482669517 | erot = 0.157020849768724 | epot = -14.934426577617 | etot = -14.6424332451788
-616000 ekin = 0.127153892887408 | erot = 0.171505679772539 | epot = -14.9410928177611 | etot = -14.6424332451012
-617000 ekin = 0.118700960497153 | erot = 0.191457667915174 | epot = -14.9525918734384 | etot = -14.6424332450261
-618000 ekin = 0.110316794781893 | erot = 0.217364584491491 | epot = -14.970114624235 | etot = -14.6424332449616
-619000 ekin = 0.10269894266605 | erot = 0.24954877623364 | epot = -14.9946809638152 | etot = -14.6424332449155
-620000 ekin = 0.0964852203315238 | erot = 0.288101317493722 | epot = -15.0270197827192 | etot = -14.642433244894
-621000 ekin = 0.0922059091525849 | erot = 0.332831044367661 | epot = -15.0674701984217 | etot = -14.6424332449015
-622000 ekin = 0.0902463647100601 | erot = 0.383233451864067 | epot = -15.115913061514 | etot = -14.6424332449399
-623000 ekin = 0.0908226920702702 | erot = 0.438482716267865 | epot = -15.171738653347 | etot = -14.6424332450089
-624000 ekin = 0.0939716062521546 | erot = 0.497448307340481 | epot = -15.2338531586982 | etot = -14.6424332451056
-625000 ekin = 0.0995541611224779 | erot = 0.558735886785281 | epot = -15.3007232931328 | etot = -14.6424332452251
-626000 ekin = 0.107271859325763 | erot = 0.620750477457113 | epot = -15.3704555821434 | etot = -14.6424332453605
-627000 ekin = 0.11669282673765 | erot = 0.681778220901699 | epot = -15.4409042931431 | etot = -14.6424332455038
-628000 ekin = 0.127285245273588 | erot = 0.740081431769906 | epot = -15.5097999226895 | etot = -14.642433245646
-629000 ekin = 0.138455039153851 | erot = 0.794000196770826 | epot = -15.574888481703 | etot = -14.6424332457784
-630000 ekin = 0.149584842937095 | erot = 0.842052640240528 | epot = -15.6340707290702 | etot = -14.6424332458926
-631000 ekin = 0.160071499853017 | erot = 0.883025442878399 | epot = -15.6855301887135 | etot = -14.6424332459821
-632000 ekin = 0.169359720292761 | erot = 0.916046503426791 | epot = -15.7278394697615 | etot = -14.642433246042
-633000 ekin = 0.176970053692532 | erot = 0.940632922941054 | epot = -15.7600362227033 | etot = -14.6424332460697
-634000 ekin = 0.182519961289937 | erot = 0.956709735134042 | epot = -15.7816629424891 | etot = -14.6424332460651
-635000 ekin = 0.185737466035627 | erot = 0.964597760206376 | epot = -15.7927684722726 | etot = -14.6424332460306
-636000 ekin = 0.186467519303283 | erot = 0.964972204256364 | epot = -15.7938729695302 | etot = -14.6424332459705
-637000 ekin = 0.184671774604459 | erot = 0.958796660376478 | epot = -15.7859016808714 | etot = -14.6424332458905
-638000 ekin = 0.180422825778025 | erot = 0.947239527072856 | epot = -15.770095598648 | etot = -14.6424332457971
-639000 ekin = 0.173894119064824 | erot = 0.931581224196041 | epot = -15.7479085889582 | etot = -14.6424332456973
-640000 ekin = 0.165346701827766 | erot = 0.913120838753206 | epot = -15.7209007861785 | etot = -14.6424332455976
-641000 ekin = 0.155113786103673 | erot = 0.893090060089469 | epot = -15.6906370916966 | etot = -14.6424332455035
-642000 ekin = 0.143583869244195 | erot = 0.872580710305971 | epot = -15.6585978249697 | etot = -14.6424332454196
-643000 ekin = 0.131182953689543 | erot = 0.852490168054141 | epot = -15.6261063670928 | etot = -14.6424332453491
-644000 ekin = 0.118356305761149 | erot = 0.833486853990058 | epot = -15.5942764050452 | etot = -14.642433245294
-645000 ekin = 0.105550209085058 | erot = 0.815995971212585 | epot = -15.5639794255528 | etot = -14.6424332452552
-646000 ekin = 0.0931942744194403 | erot = 0.800204061931068 | epot = -15.5358315815827 | etot = -14.6424332452322
-647000 ekin = 0.0816850001800569 | erot = 0.786079744440791 | epot = -15.5101979898446 | etot = -14.6424332452237
-648000 ekin = 0.0713713598437807 | erot = 0.773407243193091 | epot = -15.4872118482647 | etot = -14.6424332452279
-649000 ekin = 0.0625431628716936 | erot = 0.761828976530777 | epot = -15.4668053846446 | etot = -14.6424332452421
-650000 ekin = 0.0554227735502947 | erot = 0.750893453414337 | epot = -15.4487494722283 | etot = -14.6424332452637
-651000 ekin = 0.0501605027658048 | erot = 0.740104978448961 | epot = -15.4326987265043 | etot = -14.6424332452896
-652000 ekin = 0.0468336713663306 | erot = 0.728972100421323 | epot = -15.4182390171045 | etot = -14.6424332453168
-653000 ekin = 0.0454490492573717 | erot = 0.717052285945757 | epot = -15.4049345805459 | etot = -14.6424332453428
-654000 ekin = 0.0459481524943393 | erot = 0.703990869784694 | epot = -15.3923722676441 | etot = -14.6424332453651
-655000 ekin = 0.0482147495286144 | erot = 0.689552835107378 | epot = -15.3802008300176 | etot = -14.6424332453816
-656000 ekin = 0.0520838761262489 | erot = 0.673646332749853 | epot = -15.368163454267 | etot = -14.6424332453909
-657000 ekin = 0.057351662084844 | erot = 0.656337023115504 | epot = -15.3561219305924 | etot = -14.6424332453921
-658000 ekin = 0.0637853134927951 | erot = 0.637852348219592 | epot = -15.3440709070972 | etot = -14.6424332453848
-659000 ekin = 0.0711326702869636 | erot = 0.618574815847833 | epot = -15.3321407315044 | etot = -14.6424332453696
-660000 ekin = 0.0791308828101084 | erot = 0.599023454708773 | epot = -15.3205875828669 | etot = -14.642433245348
-661000 ekin = 0.0875139366233652 | erot = 0.579822939747469 | epot = -15.3097701216932 | etot = -14.6424332453223
-662000 ekin = 0.0960190004199466 | erot = 0.561660610347632 | epot = -15.300112856063 | etot = -14.6424332452954
-663000 ekin = 0.104391848885314 | erot = 0.545232746054679 | epot = -15.2920578402109 | etot = -14.6424332452709
-664000 ekin = 0.112391863390296 | erot = 0.531182949318074 | epot = -15.286008057961 | etot = -14.6424332452526
-665000 ekin = 0.119797262721329 | erot = 0.520037124796732 | epot = -15.2822676327621 | etot = -14.6424332452441
-666000 ekin = 0.126411190063532 | erot = 0.512141060960607 | epot = -15.2809854962726 | etot = -14.6424332452485
-667000 ekin = 0.132069035725113 | erot = 0.507607681728921 | epot = -15.2821099627213 | etot = -14.6424332452672
-668000 ekin = 0.136646914542181 | erot = 0.506281315754145 | epot = -15.2853614755973 | etot = -14.6424332453009
-669000 ekin = 0.140070616012996 | erot = 0.507725566171501 | epot = -15.2902294275325 | etot = -14.642433245348
-670000 ekin = 0.142323740906653 | erot = 0.511239425098507 | epot = -15.2959964114102 | etot = -14.642433245405
-671000 ekin = 0.143453306303039 | erot = 0.515903234044805 | epot = -15.3017897858151 | etot = -14.6424332454672
-672000 ekin = 0.143571012732396 | erot = 0.520652256717971 | epot = -15.3066565149792 | etot = -14.6424332455288
-673000 ekin = 0.142848733836934 | erot = 0.524371563356863 | epot = -15.3096535427773 | etot = -14.6424332455835
-674000 ekin = 0.141507613277702 | erot = 0.526002362930559 | epot = -15.3099432218337 | etot = -14.6424332456255
-675000 ekin = 0.139801302825577 | erot = 0.524647629024427 | epot = -15.3068821775002 | etot = -14.6424332456502
-676000 ekin = 0.137995095210629 | erot = 0.519664439041358 | epot = -15.3000927799067 | etot = -14.6424332456547
-677000 ekin = 0.136343677285176 | erot = 0.510732098517846 | epot = -15.2895090214411 | etot = -14.642433245638
-678000 ekin = 0.135070664122595 | erot = 0.497888575256361 | epot = -15.27539248498 | etot = -14.6424332456011
-679000 ekin = 0.134352810444857 | erot = 0.481532294132433 | epot = -15.2583183501238 | etot = -14.6424332455465
-680000 ekin = 0.134310862655746 | erot = 0.462390968605226 | epot = -15.2391350767392 | etot = -14.6424332454783
-681000 ekin = 0.135007638923116 | erot = 0.441462941784772 | epot = -15.2189038261091 | etot = -14.6424332454012
-682000 ekin = 0.13645246152458 | erot = 0.419938865037781 | epot = -15.1988245718827 | etot = -14.6424332453204
-683000 ekin = 0.138609887397935 | erot = 0.399112293315445 | epot = -15.1801554259542 | etot = -14.6424332452409
-684000 ekin = 0.141410065648248 | erot = 0.380287181762368 | epot = -15.1641304925783 | etot = -14.6424332451677
-685000 ekin = 0.144758102722225 | erot = 0.364688846299406 | epot = -15.1518801941271 | etot = -14.6424332451055
-686000 ekin = 0.148540467119406 | erot = 0.353383275614485 | epot = -15.1443569877923 | etot = -14.6424332450585
-687000 ekin = 0.152627512098693 | erot = 0.347208212230851 | epot = -15.1422689693595 | etot = -14.64243324503
-688000 ekin = 0.156872371008209 | erot = 0.346718408271121 | epot = -15.1460240243023 | etot = -14.642433245023
-689000 ekin = 0.161107527974744 | erot = 0.352146941115391 | epot = -15.1556877141291 | etot = -14.642433245039
-690000 ekin = 0.165141087380609 | erot = 0.363384304942047 | epot = -15.1709586374011 | etot = -14.6424332450784
-691000 ekin = 0.168755042649038 | erot = 0.379976931156532 | epot = -15.1911652189456 | etot = -14.64243324514
-692000 ekin = 0.171707649703648 | erot = 0.40114655839773 | epot = -15.2152874533222 | etot = -14.6424332452208
-693000 ekin = 0.173741393443047 | erot = 0.425831232788526 | epot = -15.2420058715477 | etot = -14.6424332453161
-694000 ekin = 0.17459711062473 | erot = 0.452747528139949 | epot = -15.2697778841842 | etot = -14.6424332454195
-695000 ekin = 0.174033757472198 | erot = 0.480471830922223 | epot = -15.2969388339179 | etot = -14.6424332455235
-696000 ekin = 0.171852263364718 | erot = 0.507536398158151 | epot = -15.3218219071426 | etot = -14.6424332456197
-697000 ekin = 0.167921065290898 | erot = 0.532533688692959 | epot = -15.3428879996838 | etot = -14.6424332456999
-698000 ekin = 0.162200409476997 | erot = 0.554220619924979 | epot = -15.3588542751587 | etot = -14.6424332457567
-699000 ekin = 0.154762415715614 | erot = 0.571613361027875 | epot = -15.3688090225278 | etot = -14.6424332457844
-700000 ekin = 0.145804230008778 | erot = 0.584063387087836 | epot = -15.372300862876 | etot = -14.6424332457794
-701000 ekin = 0.135652269558596 | erot = 0.59130692272119 | epot = -15.3693924380208 | etot = -14.6424332457411
-702000 ekin = 0.124756460207472 | erot = 0.593482464348829 | epot = -15.3606721702278 | etot = -14.6424332456715
-703000 ekin = 0.113674325951261 | erot = 0.591114401856776 | epot = -15.3472219733834 | etot = -14.6424332455753
-704000 ekin = 0.103045675945596 | erot = 0.585064323196386 | epot = -15.3305432446017 | etot = -14.6424332454597
-705000 ekin = 0.0935593581963268 | erot = 0.576454826534503 | epot = -15.312447430064 | etot = -14.6424332453332
-706000 ekin = 0.0859140824284977 | erot = 0.566573150256555 | epot = -15.2949204778904 | etot = -14.6424332452053
-707000 ekin = 0.0807756759558007 | erot = 0.556763427609362 | epot = -15.2799723486511 | etot = -14.642433245086
-708000 ekin = 0.0787333622600193 | erot = 0.548316855291188 | epot = -15.2694834625354 | etot = -14.6424332449842
-709000 ekin = 0.0802577669151192 | erot = 0.542368667953882 | epot = -15.265059679777 | etot = -14.642433244908
-710000 ekin = 0.0856633545528786 | erot = 0.539809747049216 | epot = -15.2679063464658 | etot = -14.6424332448637
-711000 ekin = 0.0950778519027538 | erot = 0.541219180891322 | epot = -15.2787302776492 | etot = -14.6424332448551
-712000 ekin = 0.108420876622172 | erot = 0.546822307911462 | epot = -15.2976764294175 | etot = -14.6424332448839
-713000 ekin = 0.125393451694849 | erot = 0.556476834657724 | epot = -15.3243035313016 | etot = -14.6424332449491
-714000 ekin = 0.145479367621443 | erot = 0.569687600119355 | epot = -15.3576002127879 | etot = -14.6424332450471
-715000 ekin = 0.167958541116821 | erot = 0.585648522303096 | epot = -15.3960403085922 | etot = -14.6424332451723
-716000 ekin = 0.191931735851186 | erot = 0.603308292531368 | epot = -15.4376732736998 | etot = -14.6424332453172
-717000 ekin = 0.216355400176841 | erot = 0.621454592037002 | epot = -15.4802432376871 | etot = -14.6424332454732
-718000 ekin = 0.240085056510385 | erot = 0.638810139731497 | epot = -15.5213284418726 | etot = -14.6424332456307
-719000 ekin = 0.261925698575292 | erot = 0.65413289598608 | epot = -15.5584918403416 | etot = -14.6424332457802
-720000 ekin = 0.280687969311534 | erot = 0.666312379867044 | epot = -15.5894335950911 | etot = -14.6424332459125
-721000 ekin = 0.295249345589098 | erot = 0.674454385927666 | epot = -15.6121369775362 | etot = -14.6424332460194
-722000 ekin = 0.304619886333681 | erot = 0.677947410255072 | epot = -15.6250005426824 | etot = -14.6424332460937
-723000 ekin = 0.30801198372793 | erot = 0.676505724570388 | epot = -15.626950954428 | etot = -14.6424332461296
-724000 ekin = 0.304912667284322 | erot = 0.670186105899534 | epot = -15.6175320193071 | etot = -14.6424332461232
-725000 ekin = 0.295155116711518 | erot = 0.659377522489357 | epot = -15.5969658852731 | etot = -14.6424332460723
-726000 ekin = 0.27898313490006 | erot = 0.644765363158316 | epot = -15.5661817440354 | etot = -14.642433245977
-727000 ekin = 0.257098790794337 | erot = 0.62727386036282 | epot = -15.5268058969977 | etot = -14.6424332458405
-728000 ekin = 0.230680158274908 | erot = 0.607992016180347 | epot = -15.4811054201246 | etot = -14.6424332456694
-729000 ekin = 0.201354496276652 | erot = 0.588089464034279 | epot = -15.4318772057849 | etot = -14.642433245474
-730000 ekin = 0.171114103979276 | erot = 0.568729214715524 | epot = -15.3822765639636 | etot = -14.6424332452688
-731000 ekin = 0.142168923912243 | erot = 0.550984135070421 | epot = -15.3355863040542 | etot = -14.6424332450715
-732000 ekin = 0.116742007100586 | erot = 0.535763349043612 | epot = -15.2949386010455 | etot = -14.6424332449013
-733000 ekin = 0.0968293027575733 | erot = 0.523753647321484 | epot = -15.2630161948554 | etot = -14.6424332447764
-734000 ekin = 0.0839596135620446 | erot = 0.51537959233841 | epot = -15.2417724506114 | etot = -14.642433244711
-735000 ekin = 0.0789983701792907 | erot = 0.510784464195777 | epot = -15.2322160790874 | etot = -14.6424332447124
-736000 ekin = 0.0820355551944224 | erot = 0.509832642266136 | epot = -15.23430144224 | etot = -14.6424332447794
-737000 ekin = 0.0923827123871587 | erot = 0.51213255085533 | epot = -15.2469485081448 | etot = -14.6424332449023
-738000 ekin = 0.108680448514282 | erot = 0.517077971027511 | epot = -15.2681916646066 | etot = -14.6424332450648
-739000 ekin = 0.12909371568348 | erot = 0.523904364926912 | epot = -15.2954313258572 | etot = -14.6424332452468
-740000 ekin = 0.151555277793917 | erot = 0.53175589578008 | epot = -15.325744419002 | etot = -14.642433245428
-741000 ekin = 0.174012721806586 | erot = 0.539758083454025 | epot = -15.3562040508505 | etot = -14.6424332455899
-742000 ekin = 0.194640916831425 | erot = 0.547090549700052 | epot = -15.3841647122504 | etot = -14.642433245719
-743000 ekin = 0.211995737398774 | erot = 0.55305412533823 | epot = -15.4074831085434 | etot = -14.6424332458064
-744000 ekin = 0.225100508723011 | erot = 0.55712676231043 | epot = -15.4246605168821 | etot = -14.6424332458487
-745000 ekin = 0.233469424487037 | erot = 0.559003260239848 | epot = -15.4349059305736 | etot = -14.6424332458467
-746000 ekin = 0.237079913465485 | erot = 0.558614810500861 | epot = -15.4381279697714 | etot = -14.642433245805
-747000 ekin = 0.236308652985516 | erot = 0.556125790083883 | epot = -15.4348676888006 | etot = -14.6424332457312
-748000 ekin = 0.231845097888681 | erot = 0.551907079331287 | epot = -15.4261854228543 | etot = -14.6424332456343
-749000 ekin = 0.224593843485155 | erot = 0.546487360030866 | epot = -15.4135144490412 | etot = -14.6424332455252
-750000 ekin = 0.215574369393343 | erot = 0.54048623348627 | epot = -15.3984938482945 | etot = -14.6424332454149
-751000 ekin = 0.205824583428144 | erot = 0.53453535676598 | epot = -15.3827931855082 | etot = -14.642433245314
-752000 ekin = 0.196313335743836 | erot = 0.529195815219999 | epot = -15.3679423961962 | etot = -14.6424332452323
-753000 ekin = 0.187866475789588 | erot = 0.524881252733496 | epot = -15.3551809737002 | etot = -14.6424332451771
-754000 ekin = 0.181110613628451 | erot = 0.521796491099419 | epot = -15.3453403498808 | etot = -14.6424332451529
-755000 ekin = 0.176438042206882 | erot = 0.519900210808722 | epot = -15.3387714981766 | etot = -14.642433245161
-756000 ekin = 0.173994962649905 | erot = 0.51889767628673 | epot = -15.3353258841354 | etot = -14.6424332451988
-757000 ekin = 0.17369319027378 | erot = 0.518265706184262 | epot = -15.3343921417188 | etot = -14.6424332452608
-758000 ekin = 0.175243155018255 | erot = 0.517307659823357 | epot = -15.3349840601802 | etot = -14.6424332453386
-759000 ekin = 0.178203703096654 | erot = 0.515231902166286 | epot = -15.3358688506855 | etot = -14.6424332454225
-760000 ekin = 0.182042463552526 | erot = 0.511243837950772 | epot = -15.3357195470057 | etot = -14.6424332455024
-761000 ekin = 0.186199747764921 | erot = 0.504639825549507 | epot = -15.3332728188834 | etot = -14.642433245569
-762000 ekin = 0.190149235948631 | erot = 0.494891409035836 | epot = -15.3274738905994 | etot = -14.6424332456149
-763000 ekin = 0.193449921097639 | erot = 0.481710238289171 | epot = -15.3175934050221 | etot = -14.6424332456353
-764000 ekin = 0.19578555242884 | erot = 0.465087294353515 | epot = -15.30330609241 | etot = -14.6424332456277
-765000 ekin = 0.196989678186415 | erot = 0.445303873493914 | epot = -15.284726797273 | etot = -14.6424332455926
-766000 ekin = 0.197055919183636 | erot = 0.422915440293736 | epot = -15.2624046050104 | etot = -14.642433245533
-767000 ekin = 0.196134076493768 | erot = 0.398712320924378 | epot = -15.2372796428716 | etot = -14.6424332454534
-768000 ekin = 0.194513096651584 | erot = 0.373662938959247 | epot = -15.2106092809709 | etot = -14.6424332453601
-769000 ekin = 0.192592017625517 | erot = 0.348845887485673 | epot = -15.1838711503712 | etot = -14.64243324526
-770000 ekin = 0.190840163684011 | erot = 0.325376840211974 | epot = -15.1586502490569 | etot = -14.6424332451609
-771000 ekin = 0.189748397224672 | erot = 0.304335529899268 | epot = -15.1365171721947 | etot = -14.6424332450707
-772000 ekin = 0.189774341847475 | erot = 0.28669715391999 | epot = -15.1189047407645 | etot = -14.642433244997
-773000 ekin = 0.191286034497063 | erot = 0.273271857835071 | epot = -15.1069911372783 | etot = -14.6424332449461
-774000 ekin = 0.194510000604886 | erot = 0.264655458968603 | epot = -15.1015987044967 | etot = -14.6424332449232
-775000 ekin = 0.199490639675254 | erot = 0.261194193154345 | epot = -15.1031180777603 | etot = -14.6424332449307
-776000 ekin = 0.20606747706157 | erot = 0.262965803934196 | epot = -15.1114665259647 | etot = -14.642433244969
-777000 ekin = 0.213875019082022 | erot = 0.269778568411809 | epot = -15.126086832529 | etot = -14.6424332450352
-778000 ekin = 0.222366868961445 | erot = 0.281188790675727 | epot = -15.1459889047611 | etot = -14.6424332451239
-779000 ekin = 0.230862102265721 | erot = 0.296535944175963 | epot = -15.1698312916696 | etot = -14.6424332452279
-780000 ekin = 0.238608567016769 | erot = 0.314993169091884 | epot = -15.1960349814469 | etot = -14.6424332453382
-781000 ekin = 0.244855557739683 | erot = 0.335629445236496 | epot = -15.2229182484219 | etot = -14.6424332454457
-782000 ekin = 0.248927612477182 | erot = 0.357478674286721 | epot = -15.2488395323054 | etot = -14.6424332455415
-783000 ekin = 0.250291897528864 | erot = 0.379610269028215 | epot = -15.2723354121748 | etot = -14.6424332456177
-784000 ekin = 0.248613283253074 | erot = 0.401195731122854 | epot = -15.2922422600443 | etot = -14.6424332456684
-785000 ekin = 0.243793133451241 | erot = 0.421566090466491 | epot = -15.3077924696071 | etot = -14.6424332456894
-786000 ekin = 0.235989501853483 | erot = 0.440255905206823 | epot = -15.3186786527393 | etot = -14.6424332456789
-787000 ekin = 0.225617610785701 | erot = 0.457030673432402 | epot = -15.325081529856 | etot = -14.6424332456379
-788000 ekin = 0.213330260903022 | erot = 0.471895861696016 | epot = -15.3276593681683 | etot = -14.6424332455693
-789000 ekin = 0.199978499678437 | erot = 0.485087183883112 | epot = -15.3274989290403 | etot = -14.6424332454787
-790000 ekin = 0.186553834704387 | erot = 0.497043141242962 | epot = -15.3260302213208 | etot = -14.6424332453735
-791000 ekin = 0.174114766793386 | erot = 0.508362048569917 | epot = -15.3249100606257 | etot = -14.6424332452624
-792000 ekin = 0.16370242043235 | erot = 0.51974673918094 | epot = -15.3258824047686 | etot = -14.6424332451553
-793000 ekin = 0.156252224966279 | erot = 0.531940822989476 | epot = -15.3306262930175 | etot = -14.6424332450617
-794000 ekin = 0.152510350034319 | erot = 0.545660777315051 | epot = -15.3406043723398 | etot = -14.6424332449904
-795000 ekin = 0.152964251156929 | erot = 0.561528326980994 | epot = -15.3569258230863 | etot = -14.6424332449484
-796000 ekin = 0.157795747355314 | erot = 0.580007578777949 | epot = -15.3802365710734 | etot = -14.6424332449401
-797000 ekin = 0.166862457855228 | erot = 0.601351255569557 | epot = -15.4106469583922 | etot = -14.6424332449674
-798000 ekin = 0.179709603428652 | erot = 0.625560121845491 | epot = -15.4477029703033 | etot = -14.6424332450292
-799000 ekin = 0.195609966057178 | erot = 0.652359247176569 | epot = -15.4904024583554 | etot = -14.6424332451217
-800000 ekin = 0.213626158786268 | erot = 0.681194021873679 | epot = -15.5372534258987 | etot = -14.6424332452387
-801000 ekin = 0.2326870401884 | erot = 0.711247726386626 | epot = -15.5863680119477 | etot = -14.6424332453727
-802000 ekin = 0.251669429101128 | erot = 0.741480919836206 | epot = -15.6355835944521 | etot = -14.6424332455148
-803000 ekin = 0.269477067853758 | erot = 0.770691008421269 | epot = -15.6826013219307 | etot = -14.6424332456557
-804000 ekin = 0.285110541453684 | erot = 0.797588259158539 | epot = -15.7251320463986 | etot = -14.6424332457864
-805000 ekin = 0.297723982502899 | erot = 0.8208825287997 | epot = -15.7610397572013 | etot = -14.6424332458987
-806000 ekin = 0.30666638768475 | erot = 0.839373432913578 | epot = -15.7884730665839 | etot = -14.6424332459855
-807000 ekin = 0.311506975554297 | erot = 0.852035914445945 | epot = -15.805976136042 | etot = -14.6424332460417
-808000 ekin = 0.312045176252541 | erot = 0.858093398528272 | epot = -15.8125718208451 | etot = -14.6424332460643
-809000 ekin = 0.308306642387587 | erot = 0.857071970758693 | epot = -15.8078118591987 | etot = -14.6424332460525
-810000 ekin = 0.300527220561047 | erot = 0.848831113928854 | epot = -15.7917915804975 | etot = -14.6424332460076
-811000 ekin = 0.289127204421145 | erot = 0.833569138622277 | epot = -15.7651295889768 | etot = -14.6424332459334
-812000 ekin = 0.274678427602345 | erot = 0.811804116493158 | epot = -15.7289157899301 | etot = -14.6424332458346
-813000 ekin = 0.257866835583845 | erot = 0.784333459542837 | epot = -15.6846335408444 | etot = -14.6424332457177
-814000 ekin = 0.239453080594144 | erot = 0.752176980196583 | epot = -15.6340633063802 | etot = -14.6424332455895
-815000 ekin = 0.220233415151612 | erot = 0.716509170266826 | epot = -15.5791758308755 | etot = -14.642433245457
-816000 ekin = 0.201002751046596 | erot = 0.678586569748228 | epot = -15.5220225661217 | etot = -14.6424332453268
-817000 ekin = 0.182521261080197 | erot = 0.639675603865118 | epot = -15.4646301101502 | etot = -14.6424332452049
-818000 ekin = 0.165485401527799 | erot = 0.600985363831631 | epot = -15.4089040104559 | etot = -14.6424332450965
-819000 ekin = 0.150503789780369 | erot = 0.563608719249515 | epot = -15.3565457540356 | etot = -14.6424332450057
-820000 ekin = 0.138078032178435 | erot = 0.528474068972645 | epot = -15.3089853460867 | etot = -14.6424332449356
-821000 ekin = 0.1285883867301 | erot = 0.496309093118099 | epot = -15.2673307247365 | etot = -14.6424332448883
-822000 ekin = 0.122284066136782 | erot = 0.467617125516122 | epot = -15.2323344365175 | etot = -14.6424332448646
-823000 ekin = 0.119278020924313 | erot = 0.442666228479138 | epot = -15.2043774942681 | etot = -14.6424332448646
-824000 ekin = 0.119546158603652 | erot = 0.421490682739058 | epot = -15.1834700862299 | etot = -14.6424332448872
-825000 ekin = 0.122931110514523 | erot = 0.40390434222418 | epot = -15.1692686976689 | etot = -14.6424332449302
-826000 ekin = 0.129150803764299 | erot = 0.389525075000447 | epot = -15.1611091237554 | etot = -14.6424332449907
-827000 ekin = 0.137812176399144 | erot = 0.377809252270954 | epot = -15.158054673735 | etot = -14.6424332450649
-828000 ekin = 0.14843033160834 | erot = 0.368094906963214 | epot = -15.1589584837195 | etot = -14.6424332451479
-829000 ekin = 0.160453205761645 | erot = 0.359651737512377 | epot = -15.1625381885086 | etot = -14.6424332452346
-830000 ekin = 0.173291382896719 | erot = 0.351735589545628 | epot = -15.1674602177614 | etot = -14.6424332453191
-831000 ekin = 0.186352012962919 | erot = 0.343644456330166 | epot = -15.1724297146887 | etot = -14.6424332453957
-832000 ekin = 0.199074924605406 | erot = 0.334772487921297 | epot = -15.1762806579857 | etot = -14.642433245459
-833000 ekin = 0.210968084880445 | erot = 0.324658115189039 | epot = -15.1780594455739 | etot = -14.6424332455044
-834000 ekin = 0.221638757256876 | erot = 0.31302232344262 | epot = -15.1770943262284 | etot = -14.6424332455289
-835000 ekin = 0.230816330001854 | erot = 0.299793483326917 | epot = -15.1730430588598 | etot = -14.642433245531
-836000 ekin = 0.238363132174117 | erot = 0.285116039961078 | epot = -15.1659124176467 | etot = -14.6424332455115
-837000 ekin = 0.244270841530878 | erot = 0.269341751259836 | epot = -15.1560458382641 | etot = -14.6424332454734
-838000 ekin = 0.248642320235611 | erot = 0.253003904104012 | epot = -15.1440794697608 | etot = -14.6424332454211
-839000 ekin = 0.251661569327577 | erot = 0.236776758987282 | epot = -15.1308715736755 | etot = -14.6424332453606
-840000 ekin = 0.253557306828159 | erot = 0.221424057161585 | epot = -15.1174146092877 | etot = -14.6424332452979
-841000 ekin = 0.254567562696711 | erot = 0.20774147574365 | epot = -15.1047422836789 | etot = -14.6424332452386
-842000 ekin = 0.254912814683647 | erot = 0.196498262354328 | epot = -15.0938443222247 | etot = -14.6424332451867
-843000 ekin = 0.254783130765731 | erot = 0.188382921787082 | epot = -15.0855992976979 | etot = -14.6424332451451
-844000 ekin = 0.254340789697796 | erot = 0.183956927272106 | epot = -15.0807309620845 | etot = -14.6424332451146
-845000 ekin = 0.253734932891626 | erot = 0.183619247980584 | epot = -15.0797874259675 | etot = -14.6424332450953
-846000 ekin = 0.253120504196072 | erot = 0.187583282239813 | epot = -15.0831370315223 | etot = -14.6424332450865
-847000 ekin = 0.252671650088183 | erot = 0.195866742639043 | epot = -15.0909716378151 | etot = -14.6424332450879
-848000 ekin = 0.252580915310197 | erot = 0.208294222463049 | epot = -15.103308382873 | etot = -14.6424332450997
-849000 ekin = 0.253039966848168 | erot = 0.224511555531714 | epot = -15.1199847675025 | etot = -14.6424332451226
-850000 ekin = 0.254204001798429 | erot = 0.244010590097668 | epot = -15.1406478370534 | etot = -14.6424332451573
-851000 ekin = 0.256148339026697 | erot = 0.266162563602488 | epot = -15.1647441478331 | etot = -14.6424332452039
-852000 ekin = 0.258829686440493 | erot = 0.290257858698055 | epot = -15.1915207903997 | etot = -14.6424332452612
-853000 ekin = 0.262064657828486 | erot = 0.315549558167563 | epot = -15.2200474613222 | etot = -14.6424332453261
-854000 ekin = 0.265534116122544 | erot = 0.3412979477362 | epot = -15.2492653092528 | etot = -14.642433245394
-855000 ekin = 0.268815174653471 | erot = 0.366813004430713 | epot = -15.2780614245432 | etot = -14.642433245459
-856000 ekin = 0.271435486954491 | erot = 0.391492007901263 | epot = -15.3053607403707 | etot = -14.6424332455149
-857000 ekin = 0.272939108062895 | erot = 0.414849750473244 | epot = -15.3302221040925 | etot = -14.6424332455563
-858000 ekin = 0.272951155039673 | erot = 0.436539390687867 | epot = -15.3519237913068 | etot = -14.6424332455792
-859000 ekin = 0.271229880676363 | erot = 0.456362750059196 | epot = -15.3700258763173 | etot = -14.6424332455817
-860000 ekin = 0.267698633833807 | erot = 0.474269718460551 | epot = -15.3844015978586 | etot = -14.6424332455643
-861000 ekin = 0.262455001752809 | erot = 0.490347316007701 | epot = -15.3952355632894 | etot = -14.6424332455289
-862000 ekin = 0.255758797176621 | erot = 0.504799761298855 | epot = -15.4029918039549 | etot = -14.6424332454794
-863000 ekin = 0.24800356434136 | erot = 0.517921532812456 | epot = -15.4083583425742 | etot = -14.6424332454204
-864000 ekin = 0.239677655584812 | erot = 0.530065823503365 | epot = -15.4121767244452 | etot = -14.642433245357
-865000 ekin = 0.231320889445349 | erot = 0.541610953534325 | epot = -15.4153650882738 | etot = -14.6424332452942
-866000 ekin = 0.223481813676273 | erot = 0.552927233331992 | epot = -15.4188422922445 | etot = -14.6424332452362
-867000 ekin = 0.216679174491962 | erot = 0.56434649943238 | epot = -15.4234589191111 | etot = -14.6424332451867
-868000 ekin = 0.211369750018252 | erot = 0.576136138938899 | epot = -15.4299391341059 | etot = -14.6424332451488
-869000 ekin = 0.207923502308352 | erot = 0.588478941151549 | epot = -15.438835688584 | etot = -14.6424332451241
-870000 ekin = 0.206606153000488 | erot = 0.601459626890518 | epot = -15.4504990250047 | etot = -14.6424332451137
-871000 ekin = 0.207568796758665 | erot = 0.615058451105769 | epot = -15.4650604929824 | etot = -14.6424332451179
-872000 ekin = 0.210843969902117 | erot = 0.629151875759721 | epot = -15.4824290907979 | etot = -14.642433245136
-873000 ekin = 0.216347593119518 | erot = 0.643519970833803 | epot = -15.50230080912 | etot = -14.6424332451667
-874000 ekin = 0.223886305143568 | erot = 0.657859909730861 | epot = -15.5241794600824 | etot = -14.642433245208
-875000 ekin = 0.233169807553262 | erot = 0.671804662211148 | epot = -15.5474077150218 | etot = -14.6424332452574
-876000 ekin = 0.243827877963711 | erot = 0.684945735800201 | epot = -15.571206859076 | etot = -14.642433245312
-877000 ekin = 0.255431632546027 | erot = 0.696858567354813 | epot = -15.5947234452694 | etot = -14.6424332453685
-878000 ekin = 0.267518408513302 | erot = 0.707128927389039 | epot = -15.6170805813258 | etot = -14.6424332454235
-879000 ekin = 0.279619300259058 | erot = 0.715378495721438 | epot = -15.637431041454 | etot = -14.6424332454735
-880000 ekin = 0.291287955020503 | erot = 0.721287639199418 | epot = -15.6550088397355 | etot = -14.6424332455156
-881000 ekin = 0.302128778464605 | erot = 0.724613422810924 | epot = -15.6691754468228 | etot = -14.6424332455472
-882000 ekin = 0.31182230406878 | erot = 0.725201068177037 | epot = -15.6794566178127 | etot = -14.6424332455669
-883000 ekin = 0.320145243787645 | erot = 0.722987481104317 | epot = -15.6855659704657 | etot = -14.6424332455737
-884000 ekin = 0.326982762198833 | erot = 0.717996120159309 | epot = -15.6874121279266 | etot = -14.6424332455685
-885000 ekin = 0.332330882212394 | erot = 0.710323349672191 | epot = -15.6850874774375 | etot = -14.6424332455529
-886000 ekin = 0.336287673330895 | erot = 0.700117442976369 | epot = -15.6788383618372 | etot = -14.6424332455299
-887000 ekin = 0.339032964151514 | erot = 0.687552454437141 | epot = -15.6690186640918 | etot = -14.6424332455032
-888000 ekin = 0.340797654544245 | erot = 0.672800100945642 | epot = -15.6560310009668 | etot = -14.642433245477
-889000 ekin = 0.341825106158877 | erot = 0.65600340710247 | epot = -15.6402617587168 | etot = -14.6424332454555
-890000 ekin = 0.342328347575086 | erot = 0.637256013166159 | epot = -15.6220176061834 | etot = -14.6424332454421
-891000 ekin = 0.342447730491975 | erot = 0.616590618570723 | epot = -15.6014715945023 | etot = -14.6424332454396
-892000 ekin = 0.342214057411655 | erot = 0.593979026507039 | epot = -15.5786263293678 | etot = -14.6424332454491
-893000 ekin = 0.341522004910065 | erot = 0.569344767734354 | epot = -15.5533000181144 | etot = -14.6424332454699
-894000 ekin = 0.340117934117532 | erot = 0.542587519917411 | epot = -15.5251386995349 | etot = -14.6424332454999
-895000 ekin = 0.337605044782463 | erot = 0.513616778982068 | epot = -15.4936550692998 | etot = -14.6424332455353
-896000 ekin = 0.333467462872296 | erot = 0.482390775175794 | epot = -15.458291483619 | etot = -14.6424332455709
-897000 ekin = 0.327113397522047 | erot = 0.448955709004676 | epot = -15.4185023521276 | etot = -14.6424332456009
-898000 ekin = 0.317936017621463 | erot = 0.413480165460617 | epot = -15.3738494287011 | etot = -14.642433245619
-899000 ekin = 0.305389123797586 | erot = 0.37628007747055 | epot = -15.3241024468869 | etot = -14.6424332456188
-900000 ekin = 0.289072881398034 | erot = 0.337830752319645 | epot = -15.2693368793123 | etot = -14.6424332455946
-901000 ekin = 0.268822686263592 | erot = 0.298764046956938 | epot = -15.2100199787627 | etot = -14.6424332455422
-902000 ekin = 0.24479165397371 | erot = 0.259850521116705 | epot = -15.1470754205494 | etot = -14.642433245459
-903000 ekin = 0.217514571467766 | erot = 0.221968047208425 | epot = -15.0819158640215 | etot = -14.6424332453453
-904000 ekin = 0.187939204416785 | erot = 0.186059692009975 | epot = -15.0164321416314 | etot = -14.6424332452047
-905000 ekin = 0.157410847736408 | erot = 0.153084564880817 | epot = -14.9529286576619 | etot = -14.6424332450446
-906000 ekin = 0.127599356275853 | erot = 0.123965703542096 | epot = -14.8939983046948 | etot = -14.6424332448769
-907000 ekin = 0.100365589134282 | erot = 0.0995389863865378 | epot = -14.8423378202369 | etot = -14.6424332447161
-908000 ekin = 0.077575985596938 | erot = 0.0805066337372383 | epot = -14.8005158639127 | etot = -14.6424332445785
-909000 ekin = 0.0608876950042913 | erot = 0.067398235454302 | epot = -14.770719174938 | etot = -14.6424332444794
-910000 ekin = 0.0515382922982553 | erot = 0.0605415547688289 | epot = -14.7545130914983 | etot = -14.6424332444312
-911000 ekin = 0.0501789452889865 | erot = 0.0600446989609947 | epot = -14.7526568886899 | etot = -14.64243324444
-912000 ekin = 0.0567846925721246 | erot = 0.0657906450220629 | epot = -14.7650085820989 | etot = -14.6424332445047
-913000 ekin = 0.0706603747930615 | erot = 0.0774445361864401 | epot = -14.7905381555972 | etot = -14.6424332446177
-914000 ekin = 0.0905398584091933 | erot = 0.0944735694301048 | epot = -14.8274466726051 | etot = -14.6424332447658
-915000 ekin = 0.114756144628423 | erot = 0.116178630207352 | epot = -14.8733680197685 | etot = -14.6424332449327
-916000 ekin = 0.141447043402261 | erot = 0.141736093138861 | epot = -14.9256163816435 | etot = -14.6424332451024
-917000 ekin = 0.168758535419804 | erot = 0.170247440488293 | epot = -14.9814392211687 | etot = -14.6424332452606
-918000 ekin = 0.195014913439577 | erot = 0.200793639367908 | epot = -15.0382417982038 | etot = -14.6424332453963
-919000 ekin = 0.218837422083594 | erot = 0.232490666335247 | epot = -15.0937613339217 | etot = -14.6424332455029
-920000 ekin = 0.239206641023645 | erot = 0.264542267091037 | epot = -15.1461821536917 | etot = -14.642433245577
-921000 ekin = 0.255474577148561 | erot = 0.296286050801315 | epot = -15.1941938735685 | etot = -14.6424332456186
-922000 ekin = 0.267338631215656 | erot = 0.327229363204391 | epot = -15.2370012400499 | etot = -14.6424332456299
-923000 ekin = 0.274791412214081 | erot = 0.357072039936817 | epot = -15.2742966977655 | etot = -14.6424332456146
-924000 ekin = 0.278059017516243 | erot = 0.385714059432018 | epot = -15.3062063225258 | etot = -14.6424332455775
-925000 ekin = 0.277537405168241 | erot = 0.41324722009486 | epot = -15.3332178707873 | etot = -14.6424332455242
-926000 ekin = 0.273733135238203 | erot = 0.439931173660845 | epot = -15.3560975543592 | etot = -14.6424332454601
-927000 ekin = 0.267211859641411 | erot = 0.46615536388163 | epot = -15.3758004689142 | etot = -14.6424332453911
-928000 ekin = 0.258555847535982 | erot = 0.492389553501975 | epot = -15.3933786463608 | etot = -14.6424332453229
-929000 ekin = 0.248330567891816 | erot = 0.519126582981108 | epot = -15.4098903961335 | etot = -14.6424332452606
-930000 ekin = 0.237059747166114 | erot = 0.546821711631127 | epot = -15.4263147040064 | etot = -14.6424332452091
-931000 ekin = 0.225208144805798 | erot = 0.57583328292282 | epot = -15.4434746729008 | etot = -14.6424332451722
-932000 ekin = 0.213171319365834 | erot = 0.606369490850999 | epot = -15.4619740553695 | etot = -14.6424332451527
-933000 ekin = 0.201271722995926 | erot = 0.638445690378123 | epot = -15.4821506585261 | etot = -14.6424332451521
-934000 ekin = 0.189760460110219 | erot = 0.671856006698404 | epot = -15.5040497119793 | etot = -14.6424332451707
-935000 ekin = 0.178823941838474 | erot = 0.706161996586672 | epot = -15.5274191836322 | etot = -14.6424332452071
-936000 ekin = 0.168594479115077 | erot = 0.740699865836542 | epot = -15.5517275902104 | etot = -14.6424332452587
-937000 ekin = 0.159163635635008 | erot = 0.774606336205393 | epot = -15.5762032171623 | etot = -14.6424332453219
-938000 ekin = 0.150596971915019 | erot = 0.806861786795504 | epot = -15.5998920041024 | etot = -14.6424332453919
-939000 ekin = 0.14294871163255 | erot = 0.836347883525934 | epot = -15.6217298406219 | etot = -14.6424332454634
-940000 ekin = 0.136274889171307 | erot = 0.861915676028113 | epot = -15.6406238107306 | etot = -14.6424332455312
-941000 ekin = 0.130643703199096 | erot = 0.882459199119799 | epot = -15.6555361479089 | etot = -14.64243324559
-942000 ekin = 0.126142088160929 | erot = 0.896989065171445 | epot = -15.6655643989678 | etot = -14.6424332456355
-943000 ekin = 0.122877886110413 | erot = 0.904700444358206 | epot = -15.6700115761326 | etot = -14.642433245664
-944000 ekin = 0.120977407412306 | erot = 0.905030230236292 | epot = -15.6684408833221 | etot = -14.6424332456735
-945000 ekin = 0.120578563690912 | erot = 0.897699054745102 | epot = -15.6607108640992 | etot = -14.6424332456632
-946000 ekin = 0.121820103593719 | erot = 0.882735070927983 | epot = -15.6469884201554 | etot = -14.6424332456337
-947000 ekin = 0.124827761129314 | erot = 0.860477935595928 | epot = -15.6277389423123 | etot = -14.6424332455871
-948000 ekin = 0.129698334168894 | erot = 0.831563037037535 | epot = -15.6036946167333 | etot = -14.6424332455268
-949000 ekin = 0.136482857558376 | erot = 0.796887554721867 | epot = -15.5758036577374 | etot = -14.6424332454571
-950000 ekin = 0.145170138931399 | erot = 0.757561255988068 | epot = -15.5451646403023 | etot = -14.6424332453828
-951000 ekin = 0.155672002995351 | erot = 0.714845916093614 | epot = -15.512951164398 | etot = -14.642433245309
-952000 ekin = 0.167811650836438 | erot = 0.670087833250183 | epot = -15.4803327293273 | etot = -14.6424332452407
-953000 ekin = 0.181316579471426 | erot = 0.624648095211963 | epot = -15.4483979198658 | etot = -14.6424332451824
-954000 ekin = 0.195817500701304 | erot = 0.579835080695791 | epot = -15.4180858265346 | etot = -14.6424332451375
-955000 ekin = 0.210854606876787 | erot = 0.536843219768805 | epot = -15.390131071754 | etot = -14.6424332451084
-956000 ekin = 0.225892299837379 | erot = 0.496701376791544 | epot = -15.3650269217251 | etot = -14.6424332450962
-957000 ekin = 0.240343066498589 | erot = 0.460233438093954 | epot = -15.3430097496929 | etot = -14.6424332451004
-958000 ekin = 0.25360049383932 | erot = 0.428032849894234 | epot = -15.3240665888525 | etot = -14.6424332451189
-959000 ekin = 0.265080433748221 | erot = 0.400452005459141 | epot = -15.3079656843558 | etot = -14.6424332451485
-960000 ekin = 0.274268068130506 | erot = 0.37760654944986 | epot = -15.294307862765 | etot = -14.6424332451846
-961000 ekin = 0.280767178003527 | erot = 0.359393861249854 | epot = -15.2825942844756 | etot = -14.6424332452222
-962000 ekin = 0.284346484063387 | erot = 0.345524198816839 | epot = -15.2723039281363 | etot = -14.6424332452561
-963000 ekin = 0.284976816089799 | erot = 0.335562232329375 | epot = -15.2629722937007 | etot = -14.6424332452816
-964000 ekin = 0.282852494247959 | erot = 0.328975986497034 | epot = -15.2542617260401 | etot = -14.6424332452952
-965000 ekin = 0.278391086615529 | erot = 0.325189577598941 | epot = -15.2460139095095 | etot = -14.6424332452951
-966000 ekin = 0.272207924679531 | erot = 0.323635640150906 | epot = -15.2382768101118 | etot = -14.6424332452814
-967000 ekin = 0.265065367870656 | erot = 0.323803079987486 | epot = -15.2313016931143 | etot = -14.6424332452561
-968000 ekin = 0.257801293713953 | erot = 0.325275872290767 | epot = -15.2255104112278 | etot = -14.6424332452231
-969000 ekin = 0.251245661474204 | erot = 0.327759142576171 | epot = -15.2214380492373 | etot = -14.642433245187
-970000 ekin = 0.246137008993053 | erot = 0.331089781181015 | epot = -15.2196600353269 | etot = -14.6424332451528
-971000 ekin = 0.243051319616002 | erot = 0.335230325665042 | epot = -15.2207148904062 | etot = -14.6424332451251
-972000 ekin = 0.242353409638639 | erot = 0.340246678804514 | epot = -15.2250333335506 | etot = -14.6424332451075
-973000 ekin = 0.244176338162395 | erot = 0.34627219071044 | epot = -15.2328817739751 | etot = -14.6424332451022
-974000 ekin = 0.248428661657912 | erot = 0.353462430361481 | epot = -15.24432433713 | etot = -14.6424332451106
-975000 ekin = 0.254824314802904 | erot = 0.361946299430119 | epot = -15.2592038593657 | etot = -14.6424332451327
-976000 ekin = 0.262926848820355 | erot = 0.371779749929349 | epot = -15.2771398439173 | etot = -14.6424332451676
-977000 ekin = 0.272199235330701 | erot = 0.38290812326356 | epot = -15.2975406038081 | etot = -14.6424332452139
-978000 ekin = 0.282052066851546 | erot = 0.395142048096898 | epot = -15.3196273602178 | etot = -14.6424332452693
-979000 ekin = 0.291885751913825 | erot = 0.408150081470842 | epot = -15.3424690787159 | etot = -14.6424332453312
-980000 ekin = 0.301125083789806 | erot = 0.421469125222054 | epot = -15.365027454408 | etot = -14.6424332453961
-981000 ekin = 0.309246535917258 | erot = 0.434531423655728 | epot = -15.3862112050331 | etot = -14.6424332454601
-982000 ekin = 0.315799497490744 | erot = 0.446704965615888 | epot = -15.4049377086259 | etot = -14.6424332455192
-983000 ekin = 0.320422573221004 | erot = 0.457342632742922 | epot = -15.4201984515333 | etot = -14.6424332455694
-984000 ekin = 0.322855465258447 | erot = 0.465834622598312 | epot = -15.4311233334637 | etot = -14.6424332456069
-985000 ekin = 0.322946302475138 | erot = 0.471658590972897 | epot = -15.437038139077 | etot = -14.642433245629
-986000 ekin = 0.320653917805709 | erot = 0.474422556589351 | epot = -15.437509720029 | etot = -14.6424332456339
-987000 ekin = 0.316044627362148 | erot = 0.47389675551445 | epot = -15.4323746284979 | etot = -14.6424332456213
-988000 ekin = 0.309283477268748 | erot = 0.470032116944019 | epot = -15.4217488398044 | etot = -14.6424332455917
-989000 ekin = 0.30062052216921 | erot = 0.462964620620772 | epot = -15.406018388337 | etot = -14.642433245547
-990000 ekin = 0.290373280691244 | erot = 0.45300626299374 | epot = -15.3858127891748 | etot = -14.6424332454898
-991000 ekin = 0.278906915705727 | erot = 0.440624526218079 | epot = -15.3619646873473 | etot = -14.6424332454235
-992000 ekin = 0.266613826415212 | erot = 0.426413006890097 | epot = -15.3354600786568 | etot = -14.6424332453515
-993000 ekin = 0.253894212446597 | erot = 0.411056197523472 | epot = -15.3073836552474 | etot = -14.6424332452773
-994000 ekin = 0.241138837000143 | erot = 0.395291372387429 | epot = -15.2788634545919 | etot = -14.6424332452043
-995000 ekin = 0.228714768906998 | erot = 0.379870207854295 | epot = -15.2510182218967 | etot = -14.6424332451354
-996000 ekin = 0.216954417470394 | erot = 0.365522282706593 | epot = -15.2249099452501 | etot = -14.6424332450731
-997000 ekin = 0.20614776645599 | erot = 0.35292206613789 | epot = -15.2015030776133 | etot = -14.6424332450194
-998000 ekin = 0.196537413157798 | erot = 0.342660495990661 | epot = -15.1816311541244 | etot = -14.6424332449759
-999000 ekin = 0.188315843913 | erot = 0.335221830005141 | epot = -15.1659709188617 | etot = -14.6424332449435
-1000000 ekin = 0.181624323067651 | erot = 0.330966139648843 | epot = -15.1550237076396 | etot = -14.6424332449231
- 1000000 0.013453654 -1.5270261 0.011523695 -1.4973399 -0.00016850969
-Loop time of 18.8945 on 4 procs for 1000000 steps with 10 atoms
-
-Performance: 45727.664 tau/day, 52925.537 timesteps/s
-99.5% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.58931 | 7.2806 | 13.001 | 192.7 | 38.53
-Bond | 0.08158 | 0.3024 | 0.49236 | 29.7 | 1.60
-Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 1.6616 | 1.8619 | 2.1581 | 13.8 | 9.85
-Output | 2.2173e-05 | 2.4319e-05 | 2.5034e-05 | 0.0 | 0.00
-Modify | 0.20928 | 0.94821 | 1.6085 | 58.7 | 5.02
-Other | | 8.501 | | | 44.99
-
-Nlocal: 2.5 ave 5 max 0 min
-Histogram: 1 0 1 0 0 0 0 0 1 1
-Nghost: 7.5 ave 10 max 5 min
-Histogram: 1 0 1 0 0 0 0 0 1 1
-Neighs: 17.5 ave 33 max 0 min
-Histogram: 1 0 1 0 0 0 0 0 1 1
-
-Total # of neighbors = 70
-Ave neighs/atom = 7
-Ave special neighs/atom = 3.6
-Neighbor list builds = 0
-Dangerous builds = 0
-
-#write_restart config.${number}.*
-Total wall time: 0:00:18
diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.1
new file mode 100644
index 0000000000..abbd917f05
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.1
@@ -0,0 +1,172 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+variable number equal 1
+variable ofreq equal 1000
+variable efreq equal 1000
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex1
+ orthogonal box = (-20 -20 -20) to (20 20 20)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 10 atoms
+ reading velocities ...
+ 10 velocities
+ 10 ellipsoids
+ scanning bonds ...
+ 2 = max bonds/atom
+ reading bonds ...
+ 8 bonds
+ 2 = max # of 1-2 neighbors
+ 2 = max # of 1-3 neighbors
+ 2 = max # of 1-4 neighbors
+ 4 = max # of special neighbors
+
+set atom * mass 3.1575
+ 10 settings made for mass
+
+group all type 1 4
+10 atoms in group all
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna/fene
+bond_coeff * 2.0 0.25 0.7525
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk
+pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
+pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65
+
+# NVE ensemble
+fix 1 all nve/dot
+#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
+#fix 1 all nve/asphere
+#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+#compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+#dump_modify out sort id
+#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le"
+
+run 10000
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 1.92828
+ ghost atom cutoff = 1.92828
+ binsize = 0.964142, bins = 42 42 42
+ 5 neighbor lists, perpetual/occasional/extra = 5 0 0
+ (1) pair oxdna/excv, perpetual
+ attributes: half, newton off
+ pair build: half/bin/newtoff
+ stencil: half/bin/3d/newtoff
+ bin: standard
+ (2) pair oxdna/stk, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+ (3) pair oxdna/hbond, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+ (4) pair oxdna/xstk, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+ (5) pair oxdna/coaxstk, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+Per MPI rank memory allocation (min/avg/max) = 2.859 | 2.859 | 2.859 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 0 -1.4711818 0.0069384985 -1.4642433 -6.2745089e-05
+1000 ekin = 0.00113448721737003 | erot = 0.00413455947734281 | epot = -14.6477022915193 | etot = -14.6424332448246
+2000 ekin = 0.00449927223902336 | erot = 0.0164446434455805 | epot = -14.6633771605337 | etot = -14.6424332448491
+3000 ekin = 0.00997964450841065 | erot = 0.0366523356056461 | epot = -14.6890652250033 | etot = -14.6424332448892
+4000 ekin = 0.0173888111295073 | erot = 0.0643039804300221 | epot = -14.7241260365031 | etot = -14.6424332449436
+5000 ekin = 0.0264744514136619 | erot = 0.0987844033142066 | epot = -14.7676920997383 | etot = -14.6424332450104
+6000 ekin = 0.0369277948556079 | erot = 0.139336571052565 | epot = -14.8186976109956 | etot = -14.6424332450875
+7000 ekin = 0.04839505571915 | erot = 0.18508629569208 | epot = -14.8759145965832 | etot = -14.642433245172
+8000 ekin = 0.0604909336920643 | erot = 0.23507130752353 | epot = -14.9379954864767 | etot = -14.6424332452611
+9000 ekin = 0.0728137406440561 | erot = 0.288273694501537 | epot = -15.003520680497 | etot = -14.6424332453514
+10000 ekin = 0.0849615563085879 | erot = 0.343654369293472 | epot = -15.0710491710418 | etot = -14.6424332454398
+ 10000 0.0062934486 -1.5138305 0.0067255788 -1.4986088 -9.9021593e-05
+Loop time of 0.141929 on 1 procs for 10000 steps with 10 atoms
+
+Performance: 60875.649 tau/day, 70457.927 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.11467 | 0.11467 | 0.11467 | 0.0 | 80.79
+Bond | 0.0050094 | 0.0050094 | 0.0050094 | 0.0 | 3.53
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 0.96
+Output | 4.0531e-06 | 4.0531e-06 | 4.0531e-06 | 0.0 | 0.00
+Modify | 0.017901 | 0.017901 | 0.017901 | 0.0 | 12.61
+Other | | 0.002982 | | | 2.10
+
+Nlocal: 10 ave 10 max 10 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 43 ave 43 max 43 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 43
+Ave neighs/atom = 4.3
+Ave special neighs/atom = 3.6
+Neighbor list builds = 0
+Dangerous builds = 0
+
+#write_restart config.${number}.*
+Total wall time: 0:00:00
diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.4
new file mode 100644
index 0000000000..78712bf913
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.4
@@ -0,0 +1,172 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+variable number equal 1
+variable ofreq equal 1000
+variable efreq equal 1000
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex1
+ orthogonal box = (-20 -20 -20) to (20 20 20)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 10 atoms
+ reading velocities ...
+ 10 velocities
+ 10 ellipsoids
+ scanning bonds ...
+ 2 = max bonds/atom
+ reading bonds ...
+ 8 bonds
+ 2 = max # of 1-2 neighbors
+ 2 = max # of 1-3 neighbors
+ 2 = max # of 1-4 neighbors
+ 4 = max # of special neighbors
+
+set atom * mass 3.1575
+ 10 settings made for mass
+
+group all type 1 4
+10 atoms in group all
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna/fene
+bond_coeff * 2.0 0.25 0.7525
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk
+pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
+pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65
+
+# NVE ensemble
+fix 1 all nve/dot
+#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
+#fix 1 all nve/asphere
+#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+#compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+#dump_modify out sort id
+#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le"
+
+run 10000
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 1.92828
+ ghost atom cutoff = 1.92828
+ binsize = 0.964142, bins = 42 42 42
+ 5 neighbor lists, perpetual/occasional/extra = 5 0 0
+ (1) pair oxdna/excv, perpetual
+ attributes: half, newton off
+ pair build: half/bin/newtoff
+ stencil: half/bin/3d/newtoff
+ bin: standard
+ (2) pair oxdna/stk, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+ (3) pair oxdna/hbond, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+ (4) pair oxdna/xstk, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+ (5) pair oxdna/coaxstk, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+Per MPI rank memory allocation (min/avg/max) = 7.341 | 7.523 | 7.705 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 0 -1.4711818 0.0069384985 -1.4642433 -6.2745089e-05
+1000 ekin = 0.00113448721737009 | erot = 0.0041345594773427 | epot = -14.6477022915193 | etot = -14.6424332448246
+2000 ekin = 0.00449927223902292 | erot = 0.0164446434455803 | epot = -14.6633771605337 | etot = -14.6424332448491
+3000 ekin = 0.00997964450840756 | erot = 0.0366523356056465 | epot = -14.6890652250033 | etot = -14.6424332448892
+4000 ekin = 0.017388811129498 | erot = 0.0643039804300254 | epot = -14.7241260365031 | etot = -14.6424332449436
+5000 ekin = 0.0264744514136422 | erot = 0.098784403314214 | epot = -14.7676920997383 | etot = -14.6424332450104
+6000 ekin = 0.0369277948555727 | erot = 0.139336571052581 | epot = -14.8186976109956 | etot = -14.6424332450875
+7000 ekin = 0.0483950557190949 | erot = 0.185086295692111 | epot = -14.8759145965832 | etot = -14.642433245172
+8000 ekin = 0.0604909336919856 | erot = 0.235071307523583 | epot = -14.9379954864767 | etot = -14.6424332452611
+9000 ekin = 0.0728137406439517 | erot = 0.288273694501617 | epot = -15.003520680497 | etot = -14.6424332453514
+10000 ekin = 0.0849615563084573 | erot = 0.34365436929359 | epot = -15.0710491710418 | etot = -14.6424332454398
+ 10000 0.0062934486 -1.5138305 0.0067255788 -1.4986088 -0.00010196899
+Loop time of 0.134536 on 4 procs for 10000 steps with 10 atoms
+
+Performance: 64220.659 tau/day, 74329.466 timesteps/s
+97.3% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.0030077 | 0.052212 | 0.093066 | 17.4 | 38.81
+Bond | 0.00061846 | 0.00234 | 0.0039451 | 2.8 | 1.74
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.013431 | 0.014091 | 0.014596 | 0.4 | 10.47
+Output | 5.0783e-05 | 5.1141e-05 | 5.1498e-05 | 0.0 | 0.04
+Modify | 0.0011578 | 0.0059478 | 0.010331 | 4.8 | 4.42
+Other | | 0.05989 | | | 44.52
+
+Nlocal: 2.5 ave 5 max 0 min
+Histogram: 1 0 1 0 0 0 0 0 1 1
+Nghost: 7.5 ave 10 max 5 min
+Histogram: 1 0 1 0 0 0 0 0 1 1
+Neighs: 17.5 ave 33 max 0 min
+Histogram: 1 0 1 0 0 0 0 0 1 1
+
+Total # of neighbors = 70
+Ave neighs/atom = 7
+Ave special neighs/atom = 3.6
+Neighbor list builds = 0
+Dangerous builds = 0
+
+#write_restart config.${number}.*
+Total wall time: 0:00:00
diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/input.duplex2 b/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2
similarity index 99%
rename from examples/USER/cgdna/examples/oxDNA/duplex2/input.duplex2
rename to examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2
index dd14c3ae11..a5a09af9f4 100644
--- a/examples/USER/cgdna/examples/oxDNA/duplex2/input.duplex2
+++ b/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2
@@ -72,6 +72,6 @@ fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${e
#dump_modify out sort id
#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le"
-run 1000000
+run 10000
#write_restart config.${number}.*
diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.1
deleted file mode 100644
index f59e6bd016..0000000000
--- a/examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.1
+++ /dev/null
@@ -1,1161 +0,0 @@
-LAMMPS (24 Mar 2017)
-variable number equal 2
-variable ofreq equal 1000
-variable efreq equal 1000
-
-units lj
-
-dimension 3
-
-newton off
-
-boundary p p p
-
-atom_style hybrid bond ellipsoid
-atom_modify sort 0 1.0
-
-# Pair interactions require lists of neighbours to be calculated
-neighbor 1.0 bin
-neigh_modify every 1 delay 0 check yes
-
-read_data data.duplex2
- orthogonal box = (-20 -20 -20) to (20 20 20)
- 1 by 1 by 1 MPI processor grid
- reading atoms ...
- 16 atoms
- reading velocities ...
- 16 velocities
- 16 ellipsoids
- scanning bonds ...
- 2 = max bonds/atom
- reading bonds ...
- 13 bonds
- 2 = max # of 1-2 neighbors
- 2 = max # of 1-3 neighbors
- 4 = max # of 1-4 neighbors
- 6 = max # of special neighbors
-
-set atom * mass 3.1575
- 16 settings made for mass
-
-group all type 1 4
-16 atoms in group all
-
-# oxDNA bond interactions - FENE backbone
-bond_style oxdna/fene
-bond_coeff * 2.0 0.25 0.7525
-
-# oxDNA pair interactions
-pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk
-pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
-pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
-pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
-pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65
-
-# NVE ensemble
-#fix 1 all nve/dot
-fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
-#fix 1 all nve/asphere
-#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10
-
-timestep 1e-5
-
-#comm_style tiled
-#fix 3 all balance 10000 1.1 rcb
-
-#compute mol all chunk/atom molecule
-#compute mychunk all vcm/chunk mol
-#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
-
-#dump pos all xyz ${ofreq} traj.${number}.xyz
-
-#compute quat all property/atom quatw quati quatj quatk
-#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
-#dump_modify quat sort id
-#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le"
-
-compute erot all erotate/asphere
-compute ekin all ke
-compute epot all pe
-variable erot equal c_erot
-variable ekin equal c_ekin
-variable epot equal c_epot
-variable etot equal c_erot+c_ekin+c_epot
-fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-
-#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
-#dump_modify out sort id
-#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le"
-
-run 1000000
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 1.92828
- ghost atom cutoff = 1.92828
- binsize = 0.964142, bins = 42 42 42
- 5 neighbor lists, perpetual/occasional/extra = 5 0 0
- (1) pair oxdna/excv, perpetual
- attributes: half, newton off
- pair build: half/bin/newtoff
- stencil: half/bin/3d/newtoff
- bin: standard
- (2) pair oxdna/stk, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
- (3) pair oxdna/hbond, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
- (4) pair oxdna/xstk, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
- (5) pair oxdna/coaxstk, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
-Per MPI rank memory allocation (min/avg/max) = 2.861 | 2.861 | 2.861 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 0 -1.5402493 0.0070469125 -1.5332024 -8.5641987e-05
-1000 ekin = 1.54234964773389 | erot = 1.71563526070267 | epot = -24.5477045187653 | etot = -21.2897196103287
-2000 ekin = 1.85988866919215 | erot = 1.9424302796508 | epot = -24.4843044999595 | etot = -20.6819855511165
-3000 ekin = 2.68354339452998 | erot = 2.14216528317607 | epot = -24.4019350693561 | etot = -19.57622639165
-4000 ekin = 2.04461800191989 | erot = 1.49015219763161 | epot = -24.2959428773347 | etot = -20.7611726777832
-5000 ekin = 1.76794859210155 | erot = 2.54289684465819 | epot = -24.2337587736863 | etot = -19.9229133369266
-6000 ekin = 3.1106424806079 | erot = 2.04409805200893 | epot = -24.1585729744133 | etot = -19.0038324417964
-7000 ekin = 3.21360097519306 | erot = 2.71941303605722 | epot = -24.0566262531609 | etot = -18.1236122419107
-8000 ekin = 2.82489935901743 | erot = 2.66790555575695 | epot = -24.0194805097633 | etot = -18.526675594989
-9000 ekin = 2.69381302856378 | erot = 2.59107820129446 | epot = -23.9216126050554 | etot = -18.6367213751972
-10000 ekin = 2.65765007662471 | erot = 1.95562671446597 | epot = -23.7978334881241 | etot = -19.1845566970334
-11000 ekin = 2.33860420545645 | erot = 2.067780391377 | epot = -23.6589739475584 | etot = -19.2525893507249
-12000 ekin = 2.71377849618258 | erot = 2.08757199120023 | epot = -23.5483571834756 | etot = -18.7470066960928
-13000 ekin = 2.62930153930326 | erot = 2.36926332727578 | epot = -23.4509629615768 | etot = -18.4523980949977
-14000 ekin = 3.08200416316113 | erot = 2.52340746291244 | epot = -23.3378147651053 | etot = -17.7324031390317
-15000 ekin = 2.98008664779269 | erot = 1.871644860882 | epot = -23.1940665570191 | etot = -18.3423350483444
-16000 ekin = 2.18422481774796 | erot = 2.13029325858584 | epot = -23.0709946755646 | etot = -18.7564765992308
-17000 ekin = 1.86029951221073 | erot = 2.30856215831156 | epot = -22.9148241979648 | etot = -18.7459625274425
-18000 ekin = 2.26757205264074 | erot = 1.23282183419698 | epot = -22.7667657090377 | etot = -19.2663718222
-19000 ekin = 2.39717301992408 | erot = 2.43814713185077 | epot = -22.6249045514987 | etot = -17.7895843997239
-20000 ekin = 2.4972090427325 | erot = 2.14695469209109 | epot = -22.4687873897505 | etot = -17.824623654927
-21000 ekin = 2.97591775854817 | erot = 2.40996811711195 | epot = -22.580475447988 | etot = -17.1945895723278
-22000 ekin = 3.04727168578733 | erot = 1.83825256427932 | epot = -22.6695853833015 | etot = -17.7840611332348
-23000 ekin = 2.64835731773193 | erot = 2.22162785501705 | epot = -22.6565689169972 | etot = -17.7865837442483
-24000 ekin = 2.64866576787001 | erot = 2.80157082833922 | epot = -22.6222797420052 | etot = -17.172043145796
-25000 ekin = 2.29527970143855 | erot = 2.22049811939069 | epot = -22.6228421013006 | etot = -18.1070642804714
-26000 ekin = 1.6242512251805 | erot = 2.52390475262917 | epot = -22.6746055892862 | etot = -18.5264496114765
-27000 ekin = 1.74746467550781 | erot = 3.7138606202505 | epot = -22.7150312690973 | etot = -17.253705973339
-28000 ekin = 2.26500128280479 | erot = 2.34791343563183 | epot = -22.7926648585827 | etot = -18.179750140146
-29000 ekin = 2.04774074424512 | erot = 1.86347261547111 | epot = -22.8081204933408 | etot = -18.8969071336246
-30000 ekin = 2.41140146125466 | erot = 1.86296915421469 | epot = -22.7764612164305 | etot = -18.5020906009612
-31000 ekin = 2.76447800297261 | erot = 2.7393253404681 | epot = -22.7808698156252 | etot = -17.2770664721845
-32000 ekin = 2.08103539953574 | erot = 2.81216171106146 | epot = -22.8081908465747 | etot = -17.9149937359775
-33000 ekin = 2.08672340074227 | erot = 3.65510023442519 | epot = -22.7575363468642 | etot = -17.0157127116967
-34000 ekin = 2.34180742039869 | erot = 3.10027175201874 | epot = -22.6657421559553 | etot = -17.2236629835378
-35000 ekin = 2.32430602395272 | erot = 2.01607522370048 | epot = -22.5813705492547 | etot = -18.2409893016015
-36000 ekin = 1.91917507775106 | erot = 1.97289747304336 | epot = -22.481118994336 | etot = -18.5890464435416
-37000 ekin = 1.57560528527468 | erot = 2.63029511887642 | epot = -22.4456699464305 | etot = -18.2397695422794
-38000 ekin = 2.20652731867584 | erot = 2.89671984141264 | epot = -22.3965902387972 | etot = -17.2933430787087
-39000 ekin = 2.54765822667968 | erot = 2.47352619735437 | epot = -22.3525131983352 | etot = -17.3313287743012
-40000 ekin = 2.24172560748699 | erot = 1.87314319107769 | epot = -22.3791956830638 | etot = -18.2643268844991
-41000 ekin = 2.45176361826215 | erot = 2.49992612251747 | epot = -22.4441192111887 | etot = -17.492429470409
-42000 ekin = 2.68254780786499 | erot = 2.04382131696989 | epot = -22.4352265851614 | etot = -17.7088574603266
-43000 ekin = 2.39383336858508 | erot = 1.66587291396325 | epot = -22.4337243898148 | etot = -18.3740181072664
-44000 ekin = 2.30758870966958 | erot = 2.39381816537748 | epot = -22.4636201484766 | etot = -17.7622132734295
-45000 ekin = 1.84308929771583 | erot = 2.25880380151546 | epot = -22.5697712917435 | etot = -18.4678781925122
-46000 ekin = 1.98608215049724 | erot = 3.02136983211363 | epot = -22.5606085774834 | etot = -17.5531565948725
-47000 ekin = 1.31457586857024 | erot = 1.99780932836913 | epot = -22.5522289127255 | etot = -19.2398437157862
-48000 ekin = 2.59855199680394 | erot = 1.90772345027383 | epot = -22.5972680906756 | etot = -18.0909926435978
-49000 ekin = 2.32140483916261 | erot = 2.72932938830521 | epot = -22.6070371995253 | etot = -17.5563029720575
-50000 ekin = 2.48248035385828 | erot = 3.42713570109107 | epot = -22.5294064222472 | etot = -16.6197903672979
-51000 ekin = 2.73677705777971 | erot = 1.43285265191038 | epot = -22.4272695862992 | etot = -18.2576398766091
-52000 ekin = 3.03746109762767 | erot = 1.97878223690383 | epot = -22.4105817052324 | etot = -17.3943383707009
-53000 ekin = 2.4689045601064 | erot = 4.26434186327668 | epot = -22.4059567857723 | etot = -15.6727103623892
-54000 ekin = 2.48025904071626 | erot = 2.36957879662632 | epot = -22.4049729842648 | etot = -17.5551351469222
-55000 ekin = 2.28269445417385 | erot = 1.92149293107792 | epot = -22.4643082993723 | etot = -18.2601209141205
-56000 ekin = 2.36225428889468 | erot = 2.21818002425493 | epot = -22.5516502452859 | etot = -17.9712159321363
-57000 ekin = 2.5222034650231 | erot = 2.87044520913643 | epot = -22.6517599833465 | etot = -17.259111309187
-58000 ekin = 2.50677816066749 | erot = 2.80087142998998 | epot = -22.7046490897181 | etot = -17.3969994990606
-59000 ekin = 2.7442153349817 | erot = 2.17375311266844 | epot = -22.7630968852437 | etot = -17.8451284375935
-60000 ekin = 3.28881699963202 | erot = 1.98491245229834 | epot = -22.7493813857704 | etot = -17.47565193384
-61000 ekin = 2.42749732003947 | erot = 1.80500042748845 | epot = -22.6954080097403 | etot = -18.4629102622124
-62000 ekin = 2.82051548232979 | erot = 1.69220614985812 | epot = -22.5840860651657 | etot = -18.0713644329778
-63000 ekin = 3.66818847100113 | erot = 1.91510536540651 | epot = -22.4235299160084 | etot = -16.8402360796008
-64000 ekin = 3.60192162647095 | erot = 3.02302140162941 | epot = -22.4028966408394 | etot = -15.777953612739
-65000 ekin = 3.37797300912952 | erot = 3.90646944425564 | epot = -22.3508227873685 | etot = -15.0663803339833
-66000 ekin = 2.90796062513305 | erot = 2.46538835419998 | epot = -22.2656130116827 | etot = -16.8922640323497
-67000 ekin = 2.57641483706472 | erot = 2.1063925708314 | epot = -22.1586423836372 | etot = -17.4758349757411
-68000 ekin = 2.5516902727465 | erot = 2.46870040285813 | epot = -22.1454741588102 | etot = -17.1250834832056
-69000 ekin = 2.42897294997603 | erot = 2.86774435615082 | epot = -22.1788582092806 | etot = -16.8821409031537
-70000 ekin = 3.08406596014674 | erot = 2.51171720098584 | epot = -22.2680651617951 | etot = -16.6722820006626
-71000 ekin = 2.55052721315253 | erot = 2.49486492124423 | epot = -22.3940848075589 | etot = -17.3486926731621
-72000 ekin = 1.77666138705941 | erot = 2.52301579845699 | epot = -22.4956655989824 | etot = -18.195988413466
-73000 ekin = 1.86857924146303 | erot = 2.33110810852355 | epot = -22.5401005215029 | etot = -18.3404131715163
-74000 ekin = 3.14875320805144 | erot = 2.12002807961601 | epot = -22.5354282257998 | etot = -17.2666469381323
-75000 ekin = 2.60566180511119 | erot = 2.16421143606062 | epot = -22.5109742574449 | etot = -17.7411010162731
-76000 ekin = 1.94500512300058 | erot = 1.94681992806367 | epot = -22.5134561384461 | etot = -18.6216310873819
-77000 ekin = 2.09005510206219 | erot = 2.13354294429721 | epot = -22.5157248384152 | etot = -18.2921267920558
-78000 ekin = 2.48381695181472 | erot = 2.49598603867482 | epot = -22.449809286019 | etot = -17.4700062955295
-79000 ekin = 3.09582217320064 | erot = 2.46630074007712 | epot = -22.3464652405845 | etot = -16.7843423273068
-80000 ekin = 2.51380629427529 | erot = 1.89207626467031 | epot = -22.2775752521275 | etot = -17.8716926931819
-81000 ekin = 2.32322780911516 | erot = 2.24954513249787 | epot = -22.2655235360186 | etot = -17.6927505944055
-82000 ekin = 1.54779729878415 | erot = 2.01487148845307 | epot = -22.2126473128098 | etot = -18.6499785255726
-83000 ekin = 2.24267653112482 | erot = 3.34721522119025 | epot = -22.2063282117648 | etot = -16.6164364594498
-84000 ekin = 2.86948852339533 | erot = 2.11915315181827 | epot = -22.2055386975617 | etot = -17.2168970223481
-85000 ekin = 3.13802387827786 | erot = 2.93900498543376 | epot = -22.2240733080824 | etot = -16.1470444443708
-86000 ekin = 3.46160079449538 | erot = 2.80798287444336 | epot = -22.2732645073155 | etot = -16.0036808383767
-87000 ekin = 3.63139446909085 | erot = 2.3166794204513 | epot = -22.2567856660101 | etot = -16.308711776468
-88000 ekin = 3.15348314879937 | erot = 2.2785763709033 | epot = -22.2154422326699 | etot = -16.7833827129672
-89000 ekin = 3.30271147105659 | erot = 1.80791256125564 | epot = -22.1564153597823 | etot = -17.04579132747
-90000 ekin = 2.42655906518194 | erot = 2.24507038389518 | epot = -21.9481188512569 | etot = -17.2764894021798
-91000 ekin = 1.89051217909395 | erot = 2.51049066719493 | epot = -21.7877769537306 | etot = -17.3867741074417
-92000 ekin = 2.07833668466679 | erot = 2.218324246302 | epot = -21.6997103074282 | etot = -17.4030493764594
-93000 ekin = 1.94321435585196 | erot = 2.99473985773914 | epot = -21.6748650469777 | etot = -16.7369108333866
-94000 ekin = 2.07878576812463 | erot = 3.37631892101902 | epot = -21.7659932416399 | etot = -16.3108885524963
-95000 ekin = 2.10517721407769 | erot = 2.08345895044788 | epot = -21.8951718799354 | etot = -17.7065357154098
-96000 ekin = 2.68821593238919 | erot = 1.86988637992409 | epot = -21.9622848400866 | etot = -17.4041825277733
-97000 ekin = 1.95061152706206 | erot = 2.81054215683073 | epot = -22.0229813258884 | etot = -17.2618276419957
-98000 ekin = 1.98463063611221 | erot = 2.05732763357977 | epot = -22.0930102039112 | etot = -18.0510519342192
-99000 ekin = 2.51292852217217 | erot = 3.54194472638845 | epot = -22.199088757298 | etot = -16.1442155087374
-100000 ekin = 1.8757570387949 | erot = 2.3690785580876 | epot = -22.348409587438 | etot = -18.1035739905555
-101000 ekin = 1.66160772204006 | erot = 3.59766032223856 | epot = -22.3604908173889 | etot = -17.1012227731103
-102000 ekin = 1.62075182718474 | erot = 3.3442006848817 | epot = -22.3063629504087 | etot = -17.3414104383422
-103000 ekin = 2.00871148652538 | erot = 2.33677124900284 | epot = -22.275557852692 | etot = -17.9300751171637
-104000 ekin = 2.04513709976292 | erot = 2.74664593650967 | epot = -22.2818713634637 | etot = -17.4900883271911
-105000 ekin = 1.87027868596139 | erot = 1.98922389218239 | epot = -22.223503909299 | etot = -18.3640013311552
-106000 ekin = 1.71540784443942 | erot = 1.9177953110688 | epot = -22.2562839843324 | etot = -18.6230808288242
-107000 ekin = 2.61024905591622 | erot = 1.57446439985464 | epot = -22.3171357124015 | etot = -18.1324222566306
-108000 ekin = 2.13751756724178 | erot = 2.18822458113098 | epot = -22.2268794585969 | etot = -17.9011373102241
-109000 ekin = 2.24408198608307 | erot = 2.11438299352724 | epot = -22.076564108576 | etot = -17.7180991289657
-110000 ekin = 1.66706562020821 | erot = 2.50986066169373 | epot = -22.0833343008135 | etot = -17.9064080189116
-111000 ekin = 2.30463895640872 | erot = 2.24982560856989 | epot = -22.0940837732696 | etot = -17.539619208291
-112000 ekin = 2.63019524472749 | erot = 2.43696110420532 | epot = -22.0953344558745 | etot = -17.0281781069417
-113000 ekin = 2.42282638113981 | erot = 3.06190927482913 | epot = -22.1061661458173 | etot = -16.6214304898484
-114000 ekin = 2.34214572325658 | erot = 2.31899235523686 | epot = -22.0941430549288 | etot = -17.4330049764353
-115000 ekin = 1.70336449422736 | erot = 3.10166879044198 | epot = -22.1252095896431 | etot = -17.3201763049738
-116000 ekin = 1.51705870113214 | erot = 2.21425252709695 | epot = -22.1823772627204 | etot = -18.4510660344913
-117000 ekin = 1.70129809180508 | erot = 2.34142425076372 | epot = -22.2067668262467 | etot = -18.1640444836779
-118000 ekin = 2.20482827236051 | erot = 2.3179714809504 | epot = -22.1855414590757 | etot = -17.6627417057647
-119000 ekin = 2.54272629601484 | erot = 2.46528921750297 | epot = -22.2113175246519 | etot = -17.2033020111341
-120000 ekin = 1.76640390552554 | erot = 2.16116304616032 | epot = -22.1536331723646 | etot = -18.2260662206787
-121000 ekin = 2.81281157959688 | erot = 2.31761005518346 | epot = -22.1492969323239 | etot = -17.0188752975435
-122000 ekin = 3.25156823587966 | erot = 3.31679050874322 | epot = -22.2050361016166 | etot = -15.6366773569938
-123000 ekin = 2.87462309654081 | erot = 3.25604816714397 | epot = -22.1785374359393 | etot = -16.0478661722546
-124000 ekin = 2.18213410260632 | erot = 2.77182209342785 | epot = -22.0161464482698 | etot = -17.0621902522356
-125000 ekin = 1.85317252616068 | erot = 1.36623599567638 | epot = -21.8721650279344 | etot = -18.6527565060973
-126000 ekin = 2.47747071965844 | erot = 3.09909384826334 | epot = -21.8840309142636 | etot = -16.3074663463419
-127000 ekin = 2.42177426273027 | erot = 2.35209644429656 | epot = -21.8861939604609 | etot = -17.1123232534341
-128000 ekin = 2.76000040231245 | erot = 1.8231678837239 | epot = -21.8538456680958 | etot = -17.2706773820595
-129000 ekin = 2.78355536315491 | erot = 2.88851981621501 | epot = -21.9251039267855 | etot = -16.2530287474156
-130000 ekin = 3.26834278926799 | erot = 2.56228354573336 | epot = -22.0546105678549 | etot = -16.2239842328536
-131000 ekin = 2.64714688907849 | erot = 2.51107513446137 | epot = -22.0961160192681 | etot = -16.9378939957282
-132000 ekin = 2.61847248883524 | erot = 3.38899164334156 | epot = -22.1218916777659 | etot = -16.1144275455891
-133000 ekin = 2.03408861514006 | erot = 2.87401070790187 | epot = -22.0785989417621 | etot = -17.1704996187202
-134000 ekin = 1.64140897264888 | erot = 1.66986416585675 | epot = -22.0323643102285 | etot = -18.7210911717228
-135000 ekin = 2.46650096367446 | erot = 2.111120611107 | epot = -21.9976572593399 | etot = -17.4200356845585
-136000 ekin = 2.32880805911731 | erot = 3.05940125193231 | epot = -21.8983392007847 | etot = -16.5101298897351
-137000 ekin = 2.7601019905106 | erot = 2.47443779429795 | epot = -21.752125264204 | etot = -16.5175854793954
-138000 ekin = 3.30162084678948 | erot = 1.73084735415554 | epot = -21.7423849642075 | etot = -16.7099167632625
-139000 ekin = 2.76669064053124 | erot = 1.72642745910431 | epot = -21.8898577306654 | etot = -17.3967396310298
-140000 ekin = 2.73595287215366 | erot = 2.46891829250481 | epot = -21.9884857831833 | etot = -16.7836146185249
-141000 ekin = 2.79316289615844 | erot = 2.46753088695597 | epot = -22.0064855648443 | etot = -16.7457917817299
-142000 ekin = 3.51694745558129 | erot = 3.49862438784827 | epot = -21.9623193335451 | etot = -14.9467474901156
-143000 ekin = 2.58689934548697 | erot = 2.04008576044027 | epot = -21.9563338194557 | etot = -17.3293487135285
-144000 ekin = 3.72611917000993 | erot = 3.04855733322793 | epot = -21.9536376487796 | etot = -15.1789611455417
-145000 ekin = 3.61191106831147 | erot = 2.71915407989904 | epot = -21.870542665333 | etot = -15.5394775171225
-146000 ekin = 3.85060594912677 | erot = 2.47210219931339 | epot = -21.8285858153921 | etot = -15.505877666952
-147000 ekin = 3.26481933196161 | erot = 2.06864347299802 | epot = -21.6752809049183 | etot = -16.3418180999587
-148000 ekin = 2.47977997895053 | erot = 1.65169267241014 | epot = -21.4172781734276 | etot = -17.2858055220669
-149000 ekin = 2.70771685463074 | erot = 2.28028425953227 | epot = -21.2324293178539 | etot = -16.2444282036909
-150000 ekin = 2.60726181496431 | erot = 2.88955230103659 | epot = -21.126549406853 | etot = -15.6297352908521
-151000 ekin = 2.06865005733849 | erot = 2.13537039813292 | epot = -21.0304193709383 | etot = -16.8263989154669
-152000 ekin = 2.41210154812787 | erot = 2.60104053370075 | epot = -20.8967777045302 | etot = -15.8836356227016
-153000 ekin = 2.12406231442824 | erot = 2.25444655142795 | epot = -20.9199278716094 | etot = -16.5414190057532
-154000 ekin = 2.34622678455546 | erot = 2.58439374093403 | epot = -21.0040588663533 | etot = -16.0734383408638
-155000 ekin = 2.08240965570452 | erot = 3.02621505767145 | epot = -21.0204738431416 | etot = -15.9118491297656
-156000 ekin = 2.04576145796301 | erot = 3.17151405834467 | epot = -20.8558463949479 | etot = -15.6385708786402
-157000 ekin = 2.36459548410747 | erot = 1.89207417055424 | epot = -20.8025485082277 | etot = -16.545878853566
-158000 ekin = 2.16996178916575 | erot = 2.46547727482113 | epot = -20.8673070433024 | etot = -16.2318679793155
-159000 ekin = 2.86272730849306 | erot = 2.27590841865057 | epot = -20.9710387207245 | etot = -15.8324029935809
-160000 ekin = 2.19288173853782 | erot = 2.36312829884111 | epot = -21.0403123366075 | etot = -16.4843022992286
-161000 ekin = 2.14059248149909 | erot = 2.4287283799048 | epot = -21.1333683100403 | etot = -16.5640474486365
-162000 ekin = 1.76077466564934 | erot = 2.66561836368342 | epot = -21.1782130850259 | etot = -16.7518200556931
-163000 ekin = 2.23068698955417 | erot = 2.02664945757243 | epot = -21.3281780197228 | etot = -17.0708415725963
-164000 ekin = 2.75358320318999 | erot = 1.43717365990088 | epot = -21.4675480212853 | etot = -17.2767911581945
-165000 ekin = 2.65171600986478 | erot = 2.29632253260765 | epot = -21.493178025826 | etot = -16.5451394833536
-166000 ekin = 3.27298673277591 | erot = 2.41252396730596 | epot = -21.4477711984927 | etot = -15.7622604984108
-167000 ekin = 3.02574105268454 | erot = 2.02770436019795 | epot = -21.5236773217566 | etot = -16.4702319088741
-168000 ekin = 3.14659813654158 | erot = 1.8374607941321 | epot = -21.5547269116736 | etot = -16.5706679809999
-169000 ekin = 2.22493755697302 | erot = 2.67175500860652 | epot = -21.4662206077311 | etot = -16.5695280421515
-170000 ekin = 2.41921977325643 | erot = 2.49142716001801 | epot = -21.3123035293873 | etot = -16.4016565961128
-171000 ekin = 1.89798915040775 | erot = 2.39492100285877 | epot = -21.2153991969519 | etot = -16.9224890436853
-172000 ekin = 2.86894215563086 | erot = 3.22914449693158 | epot = -21.1827352206441 | etot = -15.0846485680816
-173000 ekin = 2.74888252418688 | erot = 2.13556434483052 | epot = -21.2166792789418 | etot = -16.3322324099244
-174000 ekin = 2.45887587066864 | erot = 2.23682521338056 | epot = -21.2633056658561 | etot = -16.5676045818069
-175000 ekin = 2.84703517745999 | erot = 2.39381254916381 | epot = -21.2430876358358 | etot = -16.002239909212
-176000 ekin = 2.14025231000119 | erot = 1.89894722702466 | epot = -21.3238321496633 | etot = -17.2846326126375
-177000 ekin = 2.5795061901144 | erot = 2.75365074391219 | epot = -21.3022195274207 | etot = -15.9690625933941
-178000 ekin = 1.83122028490793 | erot = 2.59468068841507 | epot = -21.2483113201278 | etot = -16.8224103468048
-179000 ekin = 2.50706581632049 | erot = 2.3918046623687 | epot = -21.3152464598324 | etot = -16.4163759811432
-180000 ekin = 1.88211034410738 | erot = 2.47063835849692 | epot = -21.4741119346399 | etot = -17.1213632320356
-181000 ekin = 1.74209654097779 | erot = 3.05723824722444 | epot = -21.4808621715442 | etot = -16.681527383342
-182000 ekin = 1.55789914013104 | erot = 2.05767448814763 | epot = -21.423526482018 | etot = -17.8079528537394
-183000 ekin = 2.00937540548925 | erot = 2.80898978674436 | epot = -21.491360735728 | etot = -16.6729955434944
-184000 ekin = 2.69285960778353 | erot = 2.42969439668747 | epot = -21.6024209898208 | etot = -16.4798669853498
-185000 ekin = 3.01326925127938 | erot = 3.19083239326424 | epot = -21.6730258967931 | etot = -15.4689242522495
-186000 ekin = 3.2083067153638 | erot = 2.42899016869201 | epot = -21.7143665695974 | etot = -16.0770696855416
-187000 ekin = 2.672906100919 | erot = 3.41560404715603 | epot = -21.6726605039613 | etot = -15.5841503558862
-188000 ekin = 2.89349337388582 | erot = 3.06258669113775 | epot = -21.6216664732832 | etot = -15.6655864082597
-189000 ekin = 2.65435973176118 | erot = 1.82043381700644 | epot = -21.5604872976485 | etot = -17.0856937488809
-190000 ekin = 2.21855159698309 | erot = 1.84826944038784 | epot = -21.5263477340278 | etot = -17.4595266966569
-191000 ekin = 2.26980616064111 | erot = 2.05944589507645 | epot = -21.4543005141097 | etot = -17.1250484583921
-192000 ekin = 2.27219103053707 | erot = 3.11210788791052 | epot = -21.4899273087562 | etot = -16.1056283903086
-193000 ekin = 1.95008147026928 | erot = 1.89648921534019 | epot = -21.4843079374128 | etot = -17.6377372518033
-194000 ekin = 2.45477671526091 | erot = 2.0272304242676 | epot = -21.3709228769337 | etot = -16.8889157374052
-195000 ekin = 3.09567411006595 | erot = 2.10081767143638 | epot = -21.3012041149762 | etot = -16.1047123334739
-196000 ekin = 2.67423122149492 | erot = 2.50738189755519 | epot = -21.2164124023053 | etot = -16.0347992832552
-197000 ekin = 2.50338730962556 | erot = 2.07349764616723 | epot = -21.041867486922 | etot = -16.4649825311292
-198000 ekin = 2.66945928982616 | erot = 1.79012921820209 | epot = -21.0169215356766 | etot = -16.5573330276483
-199000 ekin = 2.53947964790256 | erot = 2.33176467953655 | epot = -21.0171165577067 | etot = -16.1458722302676
-200000 ekin = 2.90451062704866 | erot = 1.42170066957004 | epot = -21.0113804229743 | etot = -16.6851691263556
-201000 ekin = 2.68927776239674 | erot = 1.56650335894554 | epot = -21.0245916399581 | etot = -16.7688105186158
-202000 ekin = 2.2601329351618 | erot = 2.25401443373177 | epot = -20.9769308007641 | etot = -16.4627834318706
-203000 ekin = 2.12073487355488 | erot = 2.03553028991747 | epot = -20.919035946492 | etot = -16.7627707830197
-204000 ekin = 2.11829086582788 | erot = 1.89731962488617 | epot = -20.9376264283538 | etot = -16.9220159376397
-205000 ekin = 1.30964171332167 | erot = 2.12770406224885 | epot = -20.9991335630718 | etot = -17.5617877875013
-206000 ekin = 1.39940057572522 | erot = 2.24496791209126 | epot = -20.963919219062 | etot = -17.3195507312455
-207000 ekin = 1.8871608804017 | erot = 1.79849326266382 | epot = -21.0552898160204 | etot = -17.3696356729549
-208000 ekin = 1.81558541079753 | erot = 3.24210836817276 | epot = -21.3060144768834 | etot = -16.2483206979131
-209000 ekin = 2.79588064252181 | erot = 2.3467149173832 | epot = -21.4301997554495 | etot = -16.2876041955445
-210000 ekin = 3.17544887511567 | erot = 3.12704516116654 | epot = -21.5100449360932 | etot = -15.2075508998109
-211000 ekin = 2.47442327377226 | erot = 2.0990867711376 | epot = -21.6455723047062 | etot = -17.0720622597963
-212000 ekin = 2.36672302145397 | erot = 1.93445871446419 | epot = -21.7283038297487 | etot = -17.4271220938306
-213000 ekin = 1.91045426241161 | erot = 2.52535628540462 | epot = -21.8158508544504 | etot = -17.3800403066341
-214000 ekin = 1.99794025866061 | erot = 2.49896939492127 | epot = -21.8606548137084 | etot = -17.3637451601266
-215000 ekin = 1.97741561009525 | erot = 3.17667494473254 | epot = -21.8701701582032 | etot = -16.7160796033754
-216000 ekin = 1.88829990821377 | erot = 1.87402623825167 | epot = -21.8343889393413 | etot = -18.0720627928759
-217000 ekin = 2.10000293878932 | erot = 1.95052404495887 | epot = -21.8965404786646 | etot = -17.8460134949164
-218000 ekin = 2.34753598782339 | erot = 1.69695019504401 | epot = -21.8560027679962 | etot = -17.8115165851288
-219000 ekin = 2.497223564463 | erot = 2.20999914485705 | epot = -21.8797649478059 | etot = -17.1725422384859
-220000 ekin = 1.75274593087921 | erot = 3.03992746556406 | epot = -21.8491595252171 | etot = -17.0564861287739
-221000 ekin = 1.78874686645809 | erot = 2.79359542964647 | epot = -21.869798634642 | etot = -17.2874563385375
-222000 ekin = 2.63608430516661 | erot = 2.86817933637385 | epot = -21.8351218383832 | etot = -16.3308581968427
-223000 ekin = 3.02706758581511 | erot = 1.93888641555348 | epot = -21.8582453001765 | etot = -16.8922912988079
-224000 ekin = 2.71704451339112 | erot = 2.42079327531441 | epot = -21.8188420875657 | etot = -16.6810042988601
-225000 ekin = 2.04245190508395 | erot = 3.38216222891907 | epot = -21.8232190868647 | etot = -16.3986049528616
-226000 ekin = 2.37968015829255 | erot = 2.38384696857065 | epot = -21.8913549487127 | etot = -17.1278278218495
-227000 ekin = 2.73883397024414 | erot = 2.62491632372019 | epot = -21.9496900700867 | etot = -16.5859397761223
-228000 ekin = 2.06833362780412 | erot = 2.25049628751225 | epot = -21.9946760345141 | etot = -17.6758461191977
-229000 ekin = 1.78618617304217 | erot = 1.80509591500329 | epot = -22.0671964085329 | etot = -18.4759143204874
-230000 ekin = 2.76967283780387 | erot = 2.22492545317995 | epot = -22.0913590121729 | etot = -17.0967607211891
-231000 ekin = 3.15653922952316 | erot = 2.77099247609325 | epot = -22.0635255129442 | etot = -16.1359938073278
-232000 ekin = 1.86633326635991 | erot = 1.70672288688982 | epot = -22.0959715052869 | etot = -18.5229153520371
-233000 ekin = 1.75856846080021 | erot = 1.55694263125625 | epot = -22.0729289884755 | etot = -18.7574178964191
-234000 ekin = 2.32322575892498 | erot = 2.05793864740336 | epot = -21.9849429433607 | etot = -17.6037785370324
-235000 ekin = 1.95327191686568 | erot = 2.52519338885861 | epot = -21.9357201856672 | etot = -17.4572548799429
-236000 ekin = 2.25952484966859 | erot = 1.90005304846995 | epot = -21.9422471368741 | etot = -17.7826692387355
-237000 ekin = 2.49082301609303 | erot = 2.65327564887437 | epot = -22.0049130762794 | etot = -16.860814411312
-238000 ekin = 2.21076048871751 | erot = 2.74154862479023 | epot = -22.0553236426831 | etot = -17.1030145291754
-239000 ekin = 2.71464884454142 | erot = 2.48739530580561 | epot = -22.0661894571024 | etot = -16.8641453067554
-240000 ekin = 3.08961933821573 | erot = 2.17857064931927 | epot = -21.9596599475175 | etot = -16.6914699599825
-241000 ekin = 3.04172562407922 | erot = 2.64442433974962 | epot = -21.872950064824 | etot = -16.1868001009951
-242000 ekin = 2.21355627539455 | erot = 2.33429157450905 | epot = -21.7850463200938 | etot = -17.2371984701902
-243000 ekin = 1.52065138183895 | erot = 2.81375224845254 | epot = -21.724672004357 | etot = -17.3902683740655
-244000 ekin = 1.90352576583831 | erot = 2.43821138840079 | epot = -21.6320468184555 | etot = -17.2903096642164
-245000 ekin = 1.96342069667742 | erot = 2.61760141174562 | epot = -21.509789944958 | etot = -16.928767836535
-246000 ekin = 2.05478829283868 | erot = 2.42643933263093 | epot = -21.4781109635143 | etot = -16.9968833380447
-247000 ekin = 1.54618395739204 | erot = 2.28537401295509 | epot = -21.4411828355572 | etot = -17.6096248652101
-248000 ekin = 1.83924983769609 | erot = 2.55904554412921 | epot = -21.4587985205918 | etot = -17.0605031387665
-249000 ekin = 1.78703007063825 | erot = 2.03411349475431 | epot = -21.516607560139 | etot = -17.6954639947464
-250000 ekin = 1.69317901626952 | erot = 3.382620023581 | epot = -21.5380480709889 | etot = -16.4622490311384
-251000 ekin = 2.13799462687096 | erot = 3.25868442484789 | epot = -21.5254595658408 | etot = -16.1287805141219
-252000 ekin = 2.04357045453396 | erot = 2.53079336098227 | epot = -21.5456931883614 | etot = -16.9713293728452
-253000 ekin = 1.63287738205387 | erot = 3.20992823373492 | epot = -21.5622010587548 | etot = -16.719395442966
-254000 ekin = 2.31269246359595 | erot = 3.10766702207071 | epot = -21.5505863172024 | etot = -16.1302268315358
-255000 ekin = 2.50767926641465 | erot = 2.76631276495167 | epot = -21.5288449153183 | etot = -16.254852883952
-256000 ekin = 1.97163698305487 | erot = 2.61682132599931 | epot = -21.5273539828767 | etot = -16.9388956738225
-257000 ekin = 2.21091422886157 | erot = 3.2624387389365 | epot = -21.5385504601779 | etot = -16.0651974923798
-258000 ekin = 2.0351730783025 | erot = 1.84693461512361 | epot = -21.6544556001779 | etot = -17.7723479067518
-259000 ekin = 2.85718947138204 | erot = 2.78701165242275 | epot = -21.7587237542941 | etot = -16.1145226304893
-260000 ekin = 2.90387286634678 | erot = 2.18817434737477 | epot = -21.8080383126913 | etot = -16.7159910989698
-261000 ekin = 2.76190440948559 | erot = 2.33968169215532 | epot = -21.8592909726424 | etot = -16.7577048710015
-262000 ekin = 3.50919242681178 | erot = 1.76925994550144 | epot = -21.8779228441577 | etot = -16.5994704718445
-263000 ekin = 3.07696270254058 | erot = 2.41477320555763 | epot = -21.8078566004281 | etot = -16.3161206923299
-264000 ekin = 2.26633389925754 | erot = 2.04161743361595 | epot = -21.8372928128571 | etot = -17.5293414799836
-265000 ekin = 1.95747124461577 | erot = 2.5081300879884 | epot = -21.8490876266416 | etot = -17.3834862940375
-266000 ekin = 2.34517905801099 | erot = 3.31486209922478 | epot = -21.8287737874741 | etot = -16.1687326302383
-267000 ekin = 1.74030193361906 | erot = 2.23366459528059 | epot = -21.699850097441 | etot = -17.7258835685413
-268000 ekin = 2.04858677018814 | erot = 3.28744422098426 | epot = -21.6459408923623 | etot = -16.3099099011899
-269000 ekin = 1.93146929709294 | erot = 2.79280735598121 | epot = -21.549773802712 | etot = -16.8254971496378
-270000 ekin = 2.19788894271016 | erot = 2.64563279687103 | epot = -21.4165389672397 | etot = -16.5730172276585
-271000 ekin = 2.21923220579694 | erot = 3.10768708967444 | epot = -21.2197121954353 | etot = -15.8927928999639
-272000 ekin = 2.54992061853163 | erot = 2.29721880581853 | epot = -21.0816515756819 | etot = -16.2345121513317
-273000 ekin = 1.914618407838 | erot = 2.01420401968473 | epot = -21.0503637141725 | etot = -17.1215412866498
-274000 ekin = 1.89671513770876 | erot = 2.24334386161735 | epot = -21.0967103438301 | etot = -16.9566513445039
-275000 ekin = 1.78930707116537 | erot = 3.09754687865994 | epot = -21.1385700371941 | etot = -16.2517160873688
-276000 ekin = 3.37110328153971 | erot = 2.41957324257529 | epot = -21.0908388312033 | etot = -15.3001623070883
-277000 ekin = 2.38921825148496 | erot = 1.50604988822737 | epot = -21.034620883997 | etot = -17.1393527442847
-278000 ekin = 2.51997301930638 | erot = 2.14026171776896 | epot = -21.0117379332914 | etot = -16.351503196216
-279000 ekin = 1.88315206280857 | erot = 2.37342905263994 | epot = -20.9993757709145 | etot = -16.742794655466
-280000 ekin = 2.33534713190787 | erot = 3.58626468287222 | epot = -20.8573252930133 | etot = -14.9357134782332
-281000 ekin = 1.75252641954511 | erot = 1.7907930540809 | epot = -20.9036528826792 | etot = -17.3603334090531
-282000 ekin = 2.26373977259215 | erot = 3.04032073608633 | epot = -20.8497513702237 | etot = -15.5456908615452
-283000 ekin = 2.1783387139443 | erot = 2.20833158301333 | epot = -20.8002776734785 | etot = -16.4136073765209
-284000 ekin = 1.9148667268656 | erot = 2.21521993135969 | epot = -20.8277491648056 | etot = -16.6976625065804
-285000 ekin = 3.15634443167765 | erot = 1.80033231604849 | epot = -21.0046435881196 | etot = -16.0479668403934
-286000 ekin = 3.84877574957331 | erot = 1.82969969667577 | epot = -21.1628555811447 | etot = -15.4843801348956
-287000 ekin = 3.60615742824732 | erot = 2.91608688151215 | epot = -21.2126952882302 | etot = -14.6904509784708
-288000 ekin = 3.19613259393802 | erot = 1.67736393077137 | epot = -21.1713552834963 | etot = -16.297858758787
-289000 ekin = 2.45584885114799 | erot = 2.77781979747336 | epot = -21.1669115721543 | etot = -15.9332429235329
-290000 ekin = 2.74570408981357 | erot = 2.40443247852242 | epot = -21.1874427766533 | etot = -16.0373062083173
-291000 ekin = 2.10295274468233 | erot = 2.37092484671539 | epot = -21.2419107014544 | etot = -16.7680331100567
-292000 ekin = 2.36118713930732 | erot = 2.05558127949017 | epot = -21.3137361602548 | etot = -16.8969677414573
-293000 ekin = 2.2786196308825 | erot = 2.35874555054765 | epot = -21.4302415460533 | etot = -16.7928763646231
-294000 ekin = 2.93315982813019 | erot = 2.90313008187785 | epot = -21.5210917917479 | etot = -15.6848018817399
-295000 ekin = 2.66360761710434 | erot = 2.28100565751945 | epot = -21.6885021477336 | etot = -16.7438888731098
-296000 ekin = 2.18767827164471 | erot = 2.90589885547353 | epot = -21.7355037190159 | etot = -16.6419265918977
-297000 ekin = 2.15987738107365 | erot = 3.29819575592636 | epot = -21.7177655658756 | etot = -16.2596924288756
-298000 ekin = 2.92956976611296 | erot = 2.36377210613469 | epot = -21.6748271071566 | etot = -16.3814852349089
-299000 ekin = 3.19167138064488 | erot = 2.23480811780853 | epot = -21.8042612344918 | etot = -16.3777817360384
-300000 ekin = 3.3133572846982 | erot = 1.38932157247169 | epot = -21.8799906137235 | etot = -17.1773117565536
-301000 ekin = 2.39061971962408 | erot = 3.30110260608963 | epot = -21.8919200817915 | etot = -16.2001977560778
-302000 ekin = 2.954460706029 | erot = 3.2304815881765 | epot = -21.8557645140423 | etot = -15.6708222198368
-303000 ekin = 2.44700205353933 | erot = 2.60676303242282 | epot = -21.8414046718167 | etot = -16.7876395858546
-304000 ekin = 2.23578509140697 | erot = 2.68770420047938 | epot = -21.7680601199659 | etot = -16.8445708280796
-305000 ekin = 2.35505207220215 | erot = 2.3823003115585 | epot = -21.7344089784493 | etot = -16.9970565946887
-306000 ekin = 1.91790567526689 | erot = 2.90107494003232 | epot = -21.7170004822351 | etot = -16.8980198669359
-307000 ekin = 2.48241777758708 | erot = 2.0836708009946 | epot = -21.6510481218459 | etot = -17.0849595432642
-308000 ekin = 2.77531620706104 | erot = 2.63103510715158 | epot = -21.6349123878086 | etot = -16.2285610735959
-309000 ekin = 2.30440955942791 | erot = 2.1249829765834 | epot = -21.5927938975113 | etot = -17.1634013615
-310000 ekin = 2.50879527040005 | erot = 3.21338829421535 | epot = -21.6043932917725 | etot = -15.8822097271571
-311000 ekin = 2.31939145866558 | erot = 3.03649241514151 | epot = -21.6247503351754 | etot = -16.2688664613683
-312000 ekin = 1.78383134659847 | erot = 3.26262247889992 | epot = -21.4948144284683 | etot = -16.4483606029699
-313000 ekin = 1.6465994694839 | erot = 2.08133087588833 | epot = -21.4920309735611 | etot = -17.7641006281889
-314000 ekin = 2.2552391830868 | erot = 2.55077633299239 | epot = -21.5103692936944 | etot = -16.7043537776152
-315000 ekin = 2.5352734391515 | erot = 2.13089997124613 | epot = -21.5923709217299 | etot = -16.9261975113323
-316000 ekin = 1.99944427781285 | erot = 1.80072924409704 | epot = -21.6039893771529 | etot = -17.803815855243
-317000 ekin = 2.11848744585804 | erot = 2.01459693810075 | epot = -21.5948976630665 | etot = -17.4618132791077
-318000 ekin = 2.29013024301854 | erot = 1.92405818620914 | epot = -21.5643695946921 | etot = -17.3501811654644
-319000 ekin = 1.97314693278018 | erot = 1.67996578959134 | epot = -21.4554808400841 | etot = -17.8023681177126
-320000 ekin = 2.45681719546631 | erot = 3.07835144499744 | epot = -21.3924125538101 | etot = -15.8572439133463
-321000 ekin = 1.85729238455498 | erot = 2.67083565671245 | epot = -21.433818829251 | etot = -16.9056907879836
-322000 ekin = 1.96132292396412 | erot = 3.36792274118279 | epot = -21.3663490830085 | etot = -16.0371034178616
-323000 ekin = 1.94437285233567 | erot = 2.09558156605687 | epot = -21.4151250968679 | etot = -17.3751706784754
-324000 ekin = 2.229181524904 | erot = 2.4674418745061 | epot = -21.532385908563 | etot = -16.8357625091529
-325000 ekin = 2.74582842770392 | erot = 2.36717454305098 | epot = -21.6443544237971 | etot = -16.5313514530422
-326000 ekin = 1.91124551133375 | erot = 1.93084217743114 | epot = -21.7077957426602 | etot = -17.8657080538953
-327000 ekin = 3.05627483509655 | erot = 1.67325209460963 | epot = -21.7948818019128 | etot = -17.0653548722066
-328000 ekin = 2.73933273476856 | erot = 1.92380912803777 | epot = -21.8364014823586 | etot = -17.1732596195523
-329000 ekin = 2.95907896099514 | erot = 3.15654168356681 | epot = -21.898199971646 | etot = -15.7825793270841
-330000 ekin = 2.90795110595274 | erot = 2.01765890034968 | epot = -21.9037795505258 | etot = -16.9781695442234
-331000 ekin = 2.27446048340228 | erot = 2.03754878634056 | epot = -21.8760842049291 | etot = -17.5640749351863
-332000 ekin = 2.43262938612094 | erot = 3.19219171897213 | epot = -21.9305186945662 | etot = -16.3056975894732
-333000 ekin = 2.47357651298171 | erot = 2.70061045814697 | epot = -22.0416691323271 | etot = -16.8674821611985
-334000 ekin = 2.38171387374892 | erot = 3.00424927873366 | epot = -22.0746318522988 | etot = -16.6886686998162
-335000 ekin = 2.10465470910016 | erot = 3.57382014016833 | epot = -22.1175420615632 | etot = -16.4390672122947
-336000 ekin = 2.61374577374183 | erot = 2.13386927281299 | epot = -22.08988251196 | etot = -17.3422674654052
-337000 ekin = 2.72124526751511 | erot = 2.74800480481403 | epot = -22.0768537131621 | etot = -16.607603640833
-338000 ekin = 1.83524121485421 | erot = 2.24338894827196 | epot = -22.1591955034455 | etot = -18.0805653403194
-339000 ekin = 1.54928432997334 | erot = 2.49812246084905 | epot = -22.202239883467 | etot = -18.1548330926446
-340000 ekin = 1.44405714940632 | erot = 4.0451327092417 | epot = -22.1149458734013 | etot = -16.6257560147533
-341000 ekin = 1.67447392575555 | erot = 2.77749751745982 | epot = -22.0760831546714 | etot = -17.624111711456
-342000 ekin = 1.9825676117275 | erot = 2.71655566521084 | epot = -22.1563522566984 | etot = -17.45722897976
-343000 ekin = 2.68213676683887 | erot = 3.16686462846914 | epot = -22.2498477633288 | etot = -16.4008463680208
-344000 ekin = 1.77905771753907 | erot = 2.19153667254074 | epot = -22.2907212723871 | etot = -18.3201268823073
-345000 ekin = 1.5460499615042 | erot = 1.85960255696712 | epot = -22.3447003428977 | etot = -18.9390478244264
-346000 ekin = 1.71554664484034 | erot = 1.79880968736714 | epot = -22.3117022609055 | etot = -18.797345928698
-347000 ekin = 1.38672912049481 | erot = 2.61484473767931 | epot = -22.332503239512 | etot = -18.3309293813379
-348000 ekin = 2.15015924850684 | erot = 2.86300326453563 | epot = -22.3337312775957 | etot = -17.3205687645532
-349000 ekin = 1.83066085453602 | erot = 1.9844132649487 | epot = -22.3967822584585 | etot = -18.5817081389738
-350000 ekin = 1.83318738252649 | erot = 2.56907029661254 | epot = -22.4577827539416 | etot = -18.0555250748026
-351000 ekin = 1.72790505260219 | erot = 2.87456274671834 | epot = -22.5159555107051 | etot = -17.9134877113846
-352000 ekin = 2.80786740016944 | erot = 2.08750448125769 | epot = -22.6549834386892 | etot = -17.7596115572621
-353000 ekin = 3.5492801472091 | erot = 1.42584537334883 | epot = -22.6849212734238 | etot = -17.7097957528659
-354000 ekin = 3.49129244374804 | erot = 2.25156548638802 | epot = -22.604182620693 | etot = -16.861324690557
-355000 ekin = 2.06248783371663 | erot = 2.92733565233054 | epot = -22.5494488364627 | etot = -17.5596253504155
-356000 ekin = 2.13415426306312 | erot = 3.32668319049641 | epot = -22.6122425286523 | etot = -17.1514050750927
-357000 ekin = 2.75897049849731 | erot = 2.51843165594436 | epot = -22.6042888591885 | etot = -17.3268867047468
-358000 ekin = 2.51778220496547 | erot = 2.28374144764325 | epot = -22.5654155469984 | etot = -17.7638918943897
-359000 ekin = 3.2037278512604 | erot = 2.5552016027623 | epot = -22.6749569097326 | etot = -16.91602745571
-360000 ekin = 2.52669169359923 | erot = 1.97563796824025 | epot = -22.7314557612254 | etot = -18.229126099386
-361000 ekin = 2.60424632123629 | erot = 2.51068088850826 | epot = -22.7715023743751 | etot = -17.6565751646306
-362000 ekin = 2.43350156723209 | erot = 3.84566788758402 | epot = -22.7352151098034 | etot = -16.4560456549873
-363000 ekin = 2.91069717970492 | erot = 1.99710098714122 | epot = -22.6302259934474 | etot = -17.7224278266013
-364000 ekin = 2.2553832868325 | erot = 1.87832387363455 | epot = -22.5083625296191 | etot = -18.374655369152
-365000 ekin = 2.04575884197224 | erot = 2.797742068412 | epot = -22.332262738426 | etot = -17.4887618280417
-366000 ekin = 2.26894187965217 | erot = 1.94379382552235 | epot = -22.2788727984906 | etot = -18.0661370933161
-367000 ekin = 2.82509630766737 | erot = 2.50361468767084 | epot = -22.3209381619452 | etot = -16.992227166607
-368000 ekin = 2.81542036602322 | erot = 2.18733627644489 | epot = -22.4297259451244 | etot = -17.4269693026563
-369000 ekin = 2.30426035796382 | erot = 2.85653411706989 | epot = -22.4923286665588 | etot = -17.3315341915251
-370000 ekin = 2.67871033327547 | erot = 2.11464921695177 | epot = -22.578069860797 | etot = -17.7847103105697
-371000 ekin = 2.19281044135007 | erot = 3.60165960664287 | epot = -22.6424730832337 | etot = -16.8480030352407
-372000 ekin = 1.77481259468411 | erot = 3.406547444381 | epot = -22.7147683829008 | etot = -17.5334083438357
-373000 ekin = 2.15551547517191 | erot = 2.7877825236183 | epot = -22.7559497214321 | etot = -17.8126517226419
-374000 ekin = 2.71938368055486 | erot = 3.58127823243842 | epot = -22.9084433694729 | etot = -16.6077814564796
-375000 ekin = 2.42759321485976 | erot = 2.9742127178716 | epot = -22.9740378563778 | etot = -17.5722319236464
-376000 ekin = 3.39126830110572 | erot = 3.24733797625004 | epot = -22.9874015798135 | etot = -16.3487953024578
-377000 ekin = 3.20966733323472 | erot = 2.65934060364476 | epot = -22.9452111216365 | etot = -17.076203184757
-378000 ekin = 1.56095946168131 | erot = 2.66159033944991 | epot = -22.9575870308253 | etot = -18.7350372296941
-379000 ekin = 1.9498568748538 | erot = 2.54085216255828 | epot = -22.9834751642939 | etot = -18.4927661268818
-380000 ekin = 2.65820438237073 | erot = 2.88045867212573 | epot = -22.9984703542083 | etot = -17.4598072997118
-381000 ekin = 2.97084599252829 | erot = 2.18892549461574 | epot = -23.0341895570111 | etot = -17.8744180698671
-382000 ekin = 2.61355176942653 | erot = 2.02938704043227 | epot = -23.00841197151 | etot = -18.3654731616512
-383000 ekin = 2.03830671072154 | erot = 2.50516194855525 | epot = -23.0393965606452 | etot = -18.4959279013684
-384000 ekin = 2.1060608733416 | erot = 2.2184025045895 | epot = -23.0602182522593 | etot = -18.7357548743282
-385000 ekin = 1.89114918519107 | erot = 1.63701051320103 | epot = -23.0834434146806 | etot = -19.5552837162885
-386000 ekin = 1.55124380123707 | erot = 1.36147797265396 | epot = -23.1300518396949 | etot = -20.2173300658039
-387000 ekin = 2.19627825752355 | erot = 1.75751396098972 | epot = -23.1280875332419 | etot = -19.1742953147287
-388000 ekin = 1.96387084539616 | erot = 1.95852585326804 | epot = -23.0327752892415 | etot = -19.1103785905773
-389000 ekin = 2.50801560941705 | erot = 2.32519825784836 | epot = -23.0011464671235 | etot = -18.1679325998581
-390000 ekin = 2.03596866068489 | erot = 1.88295618907177 | epot = -22.8810338311575 | etot = -18.9621089814009
-391000 ekin = 1.8098591016452 | erot = 2.39622167162874 | epot = -22.81955664632 | etot = -18.613475873046
-392000 ekin = 2.17725370142733 | erot = 2.87094426544089 | epot = -22.7839731045438 | etot = -17.7357751376756
-393000 ekin = 2.14224634181997 | erot = 3.17242974303658 | epot = -22.8435025538357 | etot = -17.5288264689792
-394000 ekin = 1.97769550804367 | erot = 2.16375300420729 | epot = -22.8342667825711 | etot = -18.6928182703201
-395000 ekin = 2.03687268736298 | erot = 2.49567469731651 | epot = -22.8892034986303 | etot = -18.3566561139508
-396000 ekin = 2.16189109047463 | erot = 1.95308746486161 | epot = -22.9781386034885 | etot = -18.8631600481523
-397000 ekin = 2.41744222422408 | erot = 1.65310699287476 | epot = -23.0900453292844 | etot = -19.0194961121856
-398000 ekin = 3.58905654436294 | erot = 2.51930256503331 | epot = -23.2070733343384 | etot = -17.0987142249422
-399000 ekin = 2.65051654249497 | erot = 1.78138450529865 | epot = -23.3040478764215 | etot = -18.8721468286279
-400000 ekin = 2.49402752614129 | erot = 2.10290777432183 | epot = -23.3608759462318 | etot = -18.7639406457687
-401000 ekin = 2.04176177605462 | erot = 2.154995213856 | epot = -23.4039603394011 | etot = -19.2072033494905
-402000 ekin = 2.44505875861459 | erot = 2.11318097973378 | epot = -23.3975262709888 | etot = -18.8392865326404
-403000 ekin = 2.54858079745147 | erot = 2.81138206601919 | epot = -23.476064698677 | etot = -18.1161018352063
-404000 ekin = 2.21063952462117 | erot = 2.64710865829565 | epot = -23.574696037266 | etot = -18.7169478543492
-405000 ekin = 2.47328118101332 | erot = 2.40933750599425 | epot = -23.5927917139469 | etot = -18.7101730269393
-406000 ekin = 2.24891173527799 | erot = 2.23777884116047 | epot = -23.6086191890417 | etot = -19.1219286126032
-407000 ekin = 2.0107940045037 | erot = 2.78642832526904 | epot = -23.5246032469978 | etot = -18.727380917225
-408000 ekin = 2.59464051790823 | erot = 2.59123578102097 | epot = -23.4198302602656 | etot = -18.2339539613364
-409000 ekin = 2.37170880608734 | erot = 2.26136902851213 | epot = -23.317258193724 | etot = -18.6841803591245
-410000 ekin = 1.99754661347185 | erot = 1.95523998485755 | epot = -23.2950402043273 | etot = -19.3422536059979
-411000 ekin = 1.8693657058423 | erot = 2.63899492681176 | epot = -23.2490367633041 | etot = -18.74067613065
-412000 ekin = 1.98214047746227 | erot = 2.68315820775202 | epot = -23.1987357483281 | etot = -18.5334370631139
-413000 ekin = 2.39078873487373 | erot = 2.65589562872907 | epot = -23.1435198518627 | etot = -18.0968354882599
-414000 ekin = 2.40821090859775 | erot = 1.75574324408225 | epot = -23.0725048141377 | etot = -18.9085506614577
-415000 ekin = 2.74601981183015 | erot = 2.43675176686816 | epot = -23.1211711904486 | etot = -17.9383996117503
-416000 ekin = 2.08828454200993 | erot = 2.76783506526218 | epot = -23.1383119239965 | etot = -18.2821923167244
-417000 ekin = 2.01455344430628 | erot = 1.95306265456051 | epot = -23.1433633505287 | etot = -19.1757472516619
-418000 ekin = 2.42716528853985 | erot = 2.57642821145486 | epot = -23.127531797131 | etot = -18.1239382971363
-419000 ekin = 3.04095103685797 | erot = 2.58427576972734 | epot = -23.0602279332617 | etot = -17.4350011266764
-420000 ekin = 2.6360746280152 | erot = 2.44478111019393 | epot = -22.982092315172 | etot = -17.9012365769629
-421000 ekin = 2.53019765722915 | erot = 1.78389585255477 | epot = -22.9707435541329 | etot = -18.6566500443489
-422000 ekin = 2.72457425772367 | erot = 1.67768634886349 | epot = -22.9542997027495 | etot = -18.5520390961623
-423000 ekin = 2.11402997037893 | erot = 2.55034580375608 | epot = -22.8263851956497 | etot = -18.1620094215147
-424000 ekin = 1.8895880210325 | erot = 2.31332431343561 | epot = -22.772666888172 | etot = -18.5697545537039
-425000 ekin = 2.3595116370971 | erot = 1.95762380637298 | epot = -22.7752082759346 | etot = -18.4580728324645
-426000 ekin = 2.23706657164627 | erot = 2.60016134755148 | epot = -22.7844114251539 | etot = -17.9471835059562
-427000 ekin = 1.88801598248841 | erot = 2.12415782350886 | epot = -22.9416586386639 | etot = -18.9294848326666
-428000 ekin = 1.92849031333042 | erot = 2.44097902588716 | epot = -23.0611368174399 | etot = -18.6916674782223
-429000 ekin = 1.70536802258415 | erot = 2.14916257389792 | epot = -23.0556586745393 | etot = -19.2011280780572
-430000 ekin = 2.30226095973205 | erot = 2.14689932813604 | epot = -23.0606502516208 | etot = -18.6114899637527
-431000 ekin = 2.45988288454318 | erot = 2.42278380298657 | epot = -23.0729777223881 | etot = -18.1903110348583
-432000 ekin = 2.80869332724974 | erot = 2.19954129490925 | epot = -23.0939746542044 | etot = -18.0857400320454
-433000 ekin = 2.21130556188282 | erot = 1.62882156110628 | epot = -23.1534080352157 | etot = -19.3132809122266
-434000 ekin = 2.60574953870752 | erot = 2.36088790768803 | epot = -23.1901717047879 | etot = -18.2235342583923
-435000 ekin = 2.30377529593091 | erot = 2.53917715731259 | epot = -23.1716983948432 | etot = -18.3287459415997
-436000 ekin = 2.42707603554825 | erot = 2.75234181061924 | epot = -23.2197996577197 | etot = -18.0403818115522
-437000 ekin = 1.65090540276074 | erot = 3.25345231298367 | epot = -23.2216366145388 | etot = -18.3172788987944
-438000 ekin = 1.56145302974407 | erot = 2.60950810563796 | epot = -23.1303770792279 | etot = -18.9594159438458
-439000 ekin = 2.30955439722234 | erot = 1.94011743371103 | epot = -23.1353170794497 | etot = -18.8856452485163
-440000 ekin = 2.53037674867674 | erot = 3.0652704286103 | epot = -23.196858945292 | etot = -17.601211768005
-441000 ekin = 2.80107707952534 | erot = 2.53664155736544 | epot = -23.1712373428919 | etot = -17.8335187060011
-442000 ekin = 2.92536323090713 | erot = 2.88384500930016 | epot = -23.1123001627208 | etot = -17.3030919225135
-443000 ekin = 1.96543935969482 | erot = 1.753449631552 | epot = -23.0380529084378 | etot = -19.3191639171909
-444000 ekin = 2.00309477401363 | erot = 2.23897509587738 | epot = -22.9472103119533 | etot = -18.7051404420623
-445000 ekin = 2.20302071819722 | erot = 2.06928381371827 | epot = -22.7775434364172 | etot = -18.5052389045017
-446000 ekin = 2.43487889302299 | erot = 2.37751556007799 | epot = -22.6838190597697 | etot = -17.8714246066687
-447000 ekin = 2.2620819636031 | erot = 2.41400188145198 | epot = -22.7082516636546 | etot = -18.0321678185995
-448000 ekin = 2.16184472791984 | erot = 1.93539407204278 | epot = -22.8144859493263 | etot = -18.7172471493637
-449000 ekin = 2.21107967973114 | erot = 2.34659682978741 | epot = -22.9059503054159 | etot = -18.3482737958974
-450000 ekin = 2.7467774000444 | erot = 1.97222921372039 | epot = -22.8607559267161 | etot = -18.1417493129513
-451000 ekin = 2.2050889378155 | erot = 2.13042736119386 | epot = -22.8862608894796 | etot = -18.5507445904703
-452000 ekin = 2.52760608607095 | erot = 2.340068156366 | epot = -22.9138111972133 | etot = -18.0461369547764
-453000 ekin = 2.23448825172916 | erot = 1.77834418215733 | epot = -22.8879238301791 | etot = -18.8750913962927
-454000 ekin = 2.4343851915949 | erot = 2.59700848533281 | epot = -22.8184361849036 | etot = -17.7870425079759
-455000 ekin = 2.04195793930991 | erot = 2.7963904374768 | epot = -22.6032980500354 | etot = -17.7649496732487
-456000 ekin = 2.00799933710202 | erot = 2.53653815407519 | epot = -22.4355596266522 | etot = -17.891022135475
-457000 ekin = 2.60426208759883 | erot = 2.46609612876191 | epot = -22.3409120082078 | etot = -17.270553791847
-458000 ekin = 2.01368468059038 | erot = 1.99613816245311 | epot = -22.2549400327206 | etot = -18.2451171896771
-459000 ekin = 1.73688781588865 | erot = 2.48572034306893 | epot = -22.2282088298767 | etot = -18.0056006709191
-460000 ekin = 1.91682575775988 | erot = 2.08308677023945 | epot = -22.2211874714416 | etot = -18.2212749434423
-461000 ekin = 1.54933673126938 | erot = 1.29454502815254 | epot = -22.1945151049368 | etot = -19.3506333455149
-462000 ekin = 2.44160489340629 | erot = 1.34721473707675 | epot = -22.2846713076971 | etot = -18.495851677214
-463000 ekin = 2.63165365707667 | erot = 2.0814376012804 | epot = -22.4004513395625 | etot = -17.6873600812054
-464000 ekin = 2.67929276186416 | erot = 3.7256379306109 | epot = -22.5200042545289 | etot = -16.1150735620538
-465000 ekin = 1.94880111369479 | erot = 2.23148844819349 | epot = -22.685554296329 | etot = -18.5052647344407
-466000 ekin = 2.13853049638891 | erot = 2.95056624305957 | epot = -22.7822881705531 | etot = -17.6931914311047
-467000 ekin = 2.46452767169615 | erot = 2.1077848077008 | epot = -22.9485753844866 | etot = -18.3762629050897
-468000 ekin = 1.98589158006998 | erot = 1.62816092182055 | epot = -23.0180008829524 | etot = -19.4039483810619
-469000 ekin = 2.498810820967 | erot = 2.63615462725918 | epot = -23.0547833968841 | etot = -17.9198179486579
-470000 ekin = 2.91491361681313 | erot = 3.19115611298995 | epot = -23.0448741101699 | etot = -16.9388043803669
-471000 ekin = 2.37554627514204 | erot = 1.71739792236247 | epot = -22.9932329645513 | etot = -18.9002887670468
-472000 ekin = 2.18486807923518 | erot = 2.00687069908098 | epot = -22.9563182572702 | etot = -18.764579478954
-473000 ekin = 2.36185345820899 | erot = 2.86259041401025 | epot = -22.9161024426125 | etot = -17.6916585703933
-474000 ekin = 2.17077693495272 | erot = 2.59376596740918 | epot = -22.7894018760353 | etot = -18.0248589736733
-475000 ekin = 2.37844153079293 | erot = 2.01112751381906 | epot = -22.6793191497969 | etot = -18.2897501051849
-476000 ekin = 2.08763676439641 | erot = 2.59647624455221 | epot = -22.6700039875052 | etot = -17.9858909785566
-477000 ekin = 2.52249432714936 | erot = 3.55251934739865 | epot = -22.6424099194917 | etot = -16.5673962449437
-478000 ekin = 2.40424947791157 | erot = 2.73239117258611 | epot = -22.544776325228 | etot = -17.4081356747303
-479000 ekin = 1.27637524434413 | erot = 2.99749792697945 | epot = -22.4994949498981 | etot = -18.2256217785745
-480000 ekin = 1.81374950293817 | erot = 2.14389317135941 | epot = -22.4678405170785 | etot = -18.5101978427809
-481000 ekin = 2.394967741862 | erot = 3.1829944182452 | epot = -22.4930736763178 | etot = -16.9151115162106
-482000 ekin = 3.21051763720184 | erot = 2.40962326270834 | epot = -22.4479376181304 | etot = -16.8277967182202
-483000 ekin = 3.06081116762377 | erot = 2.49856996934407 | epot = -22.4288948733282 | etot = -16.8695137363604
-484000 ekin = 2.7452293328759 | erot = 2.530126299931 | epot = -22.4837563329191 | etot = -17.2084007001122
-485000 ekin = 3.33103095180521 | erot = 2.42091818181916 | epot = -22.4922555047182 | etot = -16.7403063710938
-486000 ekin = 1.99323479363108 | erot = 1.76127718142275 | epot = -22.5432098594132 | etot = -18.7886978843593
-487000 ekin = 2.64825718911653 | erot = 2.50204426232019 | epot = -22.6407366935242 | etot = -17.4904352420874
-488000 ekin = 1.7638589171947 | erot = 2.642665551735 | epot = -22.6990728058786 | etot = -18.2925483369489
-489000 ekin = 2.10357630534276 | erot = 2.95613916443127 | epot = -22.7877124402073 | etot = -17.7279969704332
-490000 ekin = 2.33515649128314 | erot = 2.32995416999057 | epot = -22.7920703811403 | etot = -18.1269597198666
-491000 ekin = 2.48752587426647 | erot = 2.58310949760555 | epot = -22.7834811495388 | etot = -17.7128457776668
-492000 ekin = 3.29820665204488 | erot = 2.18682924183923 | epot = -22.7674519489923 | etot = -17.2824160551082
-493000 ekin = 3.40238156707505 | erot = 2.35717041222451 | epot = -22.7149408840448 | etot = -16.9553889047453
-494000 ekin = 3.59348050162499 | erot = 2.23182460532058 | epot = -22.7081682295491 | etot = -16.8828631226035
-495000 ekin = 2.52030309238562 | erot = 2.16229430067424 | epot = -22.6973031832711 | etot = -18.0147057902113
-496000 ekin = 1.96100991422337 | erot = 3.58581695215168 | epot = -22.7342002900883 | etot = -17.1873734237132
-497000 ekin = 2.2228647925968 | erot = 2.49495319949133 | epot = -22.752706201593 | etot = -18.0348882095049
-498000 ekin = 1.71033952564695 | erot = 2.41331591511584 | epot = -22.7131621100868 | etot = -18.589506669324
-499000 ekin = 2.41919864300729 | erot = 2.82349519531823 | epot = -22.7304918052927 | etot = -17.4877979669671
-500000 ekin = 2.76271068346558 | erot = 2.22796445937144 | epot = -22.810945568044 | etot = -17.820270425207
-501000 ekin = 2.97642553987186 | erot = 1.97769778889399 | epot = -22.8306304048616 | etot = -17.8765070760957
-502000 ekin = 2.96175345860855 | erot = 1.80859086419487 | epot = -22.8525538190094 | etot = -18.082209496206
-503000 ekin = 2.51126831088417 | erot = 2.88572311841925 | epot = -22.8673362278446 | etot = -17.4703447985412
-504000 ekin = 2.84611165351303 | erot = 2.67626783872457 | epot = -22.7848919576011 | etot = -17.2625124653635
-505000 ekin = 2.96124584448914 | erot = 2.59100575301934 | epot = -22.8251284225259 | etot = -17.2728768250174
-506000 ekin = 2.19858217910528 | erot = 1.97142936872075 | epot = -22.8530995461461 | etot = -18.6830879983201
-507000 ekin = 2.27398115142402 | erot = 2.68837996151516 | epot = -22.8141163798141 | etot = -17.8517552668749
-508000 ekin = 2.64439339973837 | erot = 2.0475646786945 | epot = -22.8146247157346 | etot = -18.1226666373017
-509000 ekin = 2.96023637315629 | erot = 2.90549934754532 | epot = -22.8719625385966 | etot = -17.006226817895
-510000 ekin = 2.26067558634545 | erot = 2.8086491851952 | epot = -22.9774448292236 | etot = -17.9081200576829
-511000 ekin = 2.88512738978599 | erot = 2.15263877534436 | epot = -23.086672848248 | etot = -18.0489066831176
-512000 ekin = 2.17783748155516 | erot = 2.31389139764187 | epot = -23.1520181882638 | etot = -18.6602893090668
-513000 ekin = 1.69717952556151 | erot = 2.88265468656802 | epot = -23.1640284548406 | etot = -18.5841942427111
-514000 ekin = 1.72432024724117 | erot = 2.32742209152174 | epot = -23.1602225830814 | etot = -19.1084802443185
-515000 ekin = 2.00525337522086 | erot = 1.80102864435033 | epot = -23.1548763180746 | etot = -19.3485942985034
-516000 ekin = 3.04706172157038 | erot = 1.54171785431327 | epot = -23.1202751246552 | etot = -18.5314955487716
-517000 ekin = 2.47323892251936 | erot = 2.10799615007355 | epot = -23.0942246440307 | etot = -18.5129895714378
-518000 ekin = 2.03556879740597 | erot = 2.51531294708502 | epot = -23.01998934344 | etot = -18.469107598949
-519000 ekin = 1.59255614728459 | erot = 1.63520468579905 | epot = -22.9787913166931 | etot = -19.7510304836094
-520000 ekin = 2.17210761761845 | erot = 1.89753667353918 | epot = -22.9877149955356 | etot = -18.918070704378
-521000 ekin = 1.98466680078867 | erot = 2.09219045542651 | epot = -23.0348541858322 | etot = -18.9579969296171
-522000 ekin = 2.72098469914433 | erot = 2.19565658619461 | epot = -23.1001210576502 | etot = -18.1834797723112
-523000 ekin = 2.26033454380754 | erot = 1.67112114369623 | epot = -23.1475509854345 | etot = -19.2160952979307
-524000 ekin = 2.34603831546138 | erot = 2.10546610119491 | epot = -23.1746761633772 | etot = -18.723171746721
-525000 ekin = 2.13671314300235 | erot = 2.07172081705865 | epot = -23.241177743004 | etot = -19.032743782943
-526000 ekin = 2.50849953901566 | erot = 2.27662230434506 | epot = -23.3179050583979 | etot = -18.5327832150372
-527000 ekin = 3.04322527932213 | erot = 1.81280570832388 | epot = -23.3977373118239 | etot = -18.5417063241779
-528000 ekin = 2.572303182379 | erot = 2.54386055260816 | epot = -23.4208428708383 | etot = -18.3046791358511
-529000 ekin = 2.39361269633634 | erot = 1.91637577362226 | epot = -23.3966015599491 | etot = -19.0866130899905
-530000 ekin = 3.3562937907424 | erot = 3.4168381587646 | epot = -23.2977853851851 | etot = -16.5246534356781
-531000 ekin = 2.52741741752381 | erot = 2.34075342407641 | epot = -23.1721175623278 | etot = -18.3039467207276
-532000 ekin = 2.78397051305127 | erot = 1.78575123294094 | epot = -23.2171711834401 | etot = -18.6474494374478
-533000 ekin = 2.27408274334043 | erot = 2.01427501035042 | epot = -23.2885684059727 | etot = -19.0002106522818
-534000 ekin = 2.54998010491125 | erot = 2.01645453645072 | epot = -23.340767920006 | etot = -18.7743332786441
-535000 ekin = 2.49595662250557 | erot = 2.09586427439366 | epot = -23.3878755759449 | etot = -18.7960546790457
-536000 ekin = 2.47717157546008 | erot = 1.92116873587363 | epot = -23.3847675210096 | etot = -18.9864272096758
-537000 ekin = 1.75235621440218 | erot = 2.11852052216091 | epot = -23.4590860280326 | etot = -19.5882092914695
-538000 ekin = 2.19317209186627 | erot = 2.75191518419657 | epot = -23.5517834707225 | etot = -18.6066961946597
-539000 ekin = 2.16135327665112 | erot = 2.25935011393787 | epot = -23.5718250119029 | etot = -19.1511216213139
-540000 ekin = 2.35701554620646 | erot = 1.6449529057333 | epot = -23.5490867129451 | etot = -19.5471182610053
-541000 ekin = 2.61451212811978 | erot = 2.52550284426681 | epot = -23.5334576350385 | etot = -18.3934426626519
-542000 ekin = 2.78909215024063 | erot = 2.09346850400965 | epot = -23.5754619290989 | etot = -18.6929012748486
-543000 ekin = 2.77024528778678 | erot = 1.84116991183092 | epot = -23.4849560716084 | etot = -18.8735408719907
-544000 ekin = 2.15807529188369 | erot = 1.50139575300257 | epot = -23.4530822422947 | etot = -19.7936111974084
-545000 ekin = 1.72860204886328 | erot = 2.56468335549414 | epot = -23.4524953434144 | etot = -19.159209939057
-546000 ekin = 2.38494138419347 | erot = 1.87772638427254 | epot = -23.4950389557032 | etot = -19.2323711872372
-547000 ekin = 2.44871634556834 | erot = 2.44464466893214 | epot = -23.544915775382 | etot = -18.6515547608815
-548000 ekin = 2.36962922994878 | erot = 2.40235228488721 | epot = -23.5548428056052 | etot = -18.7828612907692
-549000 ekin = 2.57958168249613 | erot = 2.04930779813673 | epot = -23.5565149978684 | etot = -18.9276255172355
-550000 ekin = 1.9793136647427 | erot = 1.85207468704396 | epot = -23.5614067919063 | etot = -19.7300184401196
-551000 ekin = 2.41217743270811 | erot = 2.03489368862993 | epot = -23.5115216908382 | etot = -19.0644505695002
-552000 ekin = 2.6621149390197 | erot = 1.41279265378133 | epot = -23.3450678435402 | etot = -19.2701602507392
-553000 ekin = 1.76359346131444 | erot = 2.63019210822712 | epot = -23.1435570943958 | etot = -18.7497715248543
-554000 ekin = 2.29840754300073 | erot = 2.34424452982824 | epot = -23.1114395278817 | etot = -18.4687874550528
-555000 ekin = 3.29672420152566 | erot = 1.64146930698359 | epot = -23.0891292168918 | etot = -18.1509357083826
-556000 ekin = 2.92076699655596 | erot = 2.59602967895818 | epot = -23.0268314200473 | etot = -17.5100347445331
-557000 ekin = 2.90322014804994 | erot = 3.16052668894917 | epot = -23.0146480567182 | etot = -16.9509012197191
-558000 ekin = 2.78018761002223 | erot = 2.59826947006757 | epot = -22.7877399275349 | etot = -17.4092828474451
-559000 ekin = 2.48661596771863 | erot = 3.22596665511861 | epot = -22.8226574327834 | etot = -17.1100748099462
-560000 ekin = 2.34942852601698 | erot = 2.32773162877397 | epot = -22.8255608134696 | etot = -18.1484006586787
-561000 ekin = 2.0520192544917 | erot = 2.90306975046937 | epot = -22.848851605114 | etot = -17.8937626001529
-562000 ekin = 2.18821919117372 | erot = 3.66499439159819 | epot = -22.7618817506902 | etot = -16.9086681679183
-563000 ekin = 3.11505518852414 | erot = 2.28057725990562 | epot = -22.7914306402871 | etot = -17.3957981918573
-564000 ekin = 2.45343120006931 | erot = 2.36321638506708 | epot = -22.75807077839 | etot = -17.9414231932536
-565000 ekin = 2.7783583550222 | erot = 2.07073547186411 | epot = -22.7486053888412 | etot = -17.8995115619549
-566000 ekin = 2.43655641927934 | erot = 2.19832280178868 | epot = -22.7227654505167 | etot = -18.0878862294486
-567000 ekin = 2.71233133108495 | erot = 2.01281091173406 | epot = -22.8839744455115 | etot = -18.1588322026925
-568000 ekin = 3.12450796157709 | erot = 1.93520150351058 | epot = -22.9625972279254 | etot = -17.9028877628378
-569000 ekin = 3.72714267701978 | erot = 2.06562452789051 | epot = -22.9814174117752 | etot = -17.188650206865
-570000 ekin = 2.68808623045676 | erot = 2.36042122391806 | epot = -22.9989590266921 | etot = -17.9504515723173
-571000 ekin = 1.97223467321357 | erot = 2.85558181274649 | epot = -22.9369001315648 | etot = -18.1090836456048
-572000 ekin = 2.41820497321229 | erot = 2.40910077907643 | epot = -22.934930836907 | etot = -18.1076250846183
-573000 ekin = 1.76702714285012 | erot = 2.31739567602695 | epot = -22.9768902017483 | etot = -18.8924673828712
-574000 ekin = 2.0874025921411 | erot = 2.59288012722137 | epot = -23.0518321557917 | etot = -18.3715494364293
-575000 ekin = 2.34020490338786 | erot = 2.78500973557003 | epot = -23.106579446946 | etot = -17.9813648079881
-576000 ekin = 2.15506609467458 | erot = 3.30452875380292 | epot = -23.1521162771299 | etot = -17.6925214286524
-577000 ekin = 2.45698150895878 | erot = 2.31876672704205 | epot = -23.1781917242716 | etot = -18.4024434882707
-578000 ekin = 2.59353106592521 | erot = 2.33790294336518 | epot = -23.2101395643707 | etot = -18.2787055550803
-579000 ekin = 2.58102015460711 | erot = 1.71748063175119 | epot = -23.1865014452815 | etot = -18.8880006589232
-580000 ekin = 2.30361750578347 | erot = 2.87410564379617 | epot = -23.2045008793077 | etot = -18.0267777297281
-581000 ekin = 2.45915247103344 | erot = 2.59640238490727 | epot = -23.1882783600354 | etot = -18.1327235040947
-582000 ekin = 2.33801590725494 | erot = 3.19256035650614 | epot = -23.2501410058056 | etot = -17.7195647420445
-583000 ekin = 1.95982078382855 | erot = 2.8194405158621 | epot = -23.4085593869414 | etot = -18.6292980872508
-584000 ekin = 2.00358327245437 | erot = 1.71267270263011 | epot = -23.4960310960901 | etot = -19.7797751210056
-585000 ekin = 2.28859150562676 | erot = 2.06309046911261 | epot = -23.5306230166998 | etot = -19.1789410419605
-586000 ekin = 2.21858454582016 | erot = 1.97776854350185 | epot = -23.4873397268817 | etot = -19.2909866375596
-587000 ekin = 3.70065233550663 | erot = 1.82187748311298 | epot = -23.4652388428899 | etot = -17.9427090242703
-588000 ekin = 3.49447328534893 | erot = 2.31981981591506 | epot = -23.3985567739262 | etot = -17.5842636726622
-589000 ekin = 2.66144502802388 | erot = 3.02756546370717 | epot = -23.2783756079917 | etot = -17.5893651162607
-590000 ekin = 1.52141257336428 | erot = 2.09874614600561 | epot = -23.1290158071881 | etot = -19.5088570878182
-591000 ekin = 1.82897193042273 | erot = 1.75592223095376 | epot = -23.0622736076074 | etot = -19.4773794462309
-592000 ekin = 2.49491276892191 | erot = 2.54829881978519 | epot = -23.054885494985 | etot = -18.0116739062779
-593000 ekin = 2.36845716276159 | erot = 1.78503341410575 | epot = -23.0052643101941 | etot = -18.8517737333267
-594000 ekin = 2.07907010887474 | erot = 2.14563658430187 | epot = -22.9611396232755 | etot = -18.7364329300989
-595000 ekin = 2.62736231723873 | erot = 2.0397582574453 | epot = -22.9495489717352 | etot = -18.2824283970512
-596000 ekin = 2.58985967531624 | erot = 2.12449830164849 | epot = -22.9908505579803 | etot = -18.2764925810155
-597000 ekin = 3.02540042664855 | erot = 3.14256707367048 | epot = -22.9740991012936 | etot = -16.8061316009746
-598000 ekin = 3.44397104083287 | erot = 2.86057908398566 | epot = -23.0035411551227 | etot = -16.6989910303042
-599000 ekin = 2.13932500926497 | erot = 3.49187029024977 | epot = -22.9657391359988 | etot = -17.334543836484
-600000 ekin = 2.19758597945325 | erot = 2.49610822362375 | epot = -22.9452235009931 | etot = -18.2515292979161
-601000 ekin = 2.80918982916751 | erot = 2.81768433603376 | epot = -22.8970508934525 | etot = -17.2701767282513
-602000 ekin = 2.30031523379462 | erot = 2.40907304500535 | epot = -22.8523950981498 | etot = -18.1430068193498
-603000 ekin = 1.9133550139642 | erot = 1.99518053980754 | epot = -22.7884152302357 | etot = -18.879879676464
-604000 ekin = 2.59767150954919 | erot = 3.14351403383689 | epot = -22.7430641975849 | etot = -17.0018786541988
-605000 ekin = 2.63203298717972 | erot = 2.07906613894388 | epot = -22.7307949909782 | etot = -18.0196958648546
-606000 ekin = 2.94678399289781 | erot = 2.03982213630798 | epot = -22.6555302524726 | etot = -17.6689241232668
-607000 ekin = 2.85272606479019 | erot = 2.3669346725768 | epot = -22.6318548820143 | etot = -17.4121941446474
-608000 ekin = 3.6642968125636 | erot = 2.46706737589233 | epot = -22.5724662590778 | etot = -16.4411020706218
-609000 ekin = 2.69343886620625 | erot = 2.25873504143678 | epot = -22.6007364465804 | etot = -17.6485625389374
-610000 ekin = 2.99904616523658 | erot = 2.13621966615343 | epot = -22.5973658485054 | etot = -17.4621000171154
-611000 ekin = 3.86832985948943 | erot = 2.1209664457764 | epot = -22.5702925425382 | etot = -16.5809962372724
-612000 ekin = 2.88515301824618 | erot = 2.45910554524355 | epot = -22.4848584522585 | etot = -17.1405998887688
-613000 ekin = 2.9367425327116 | erot = 2.14436169371534 | epot = -22.465526703267 | etot = -17.38442247684
-614000 ekin = 2.79116462876301 | erot = 2.024409539648 | epot = -22.5207406301148 | etot = -17.7051664617038
-615000 ekin = 2.29338048298908 | erot = 2.38828872470981 | epot = -22.6082782403584 | etot = -17.9266090326595
-616000 ekin = 1.78195169789474 | erot = 2.45334803626967 | epot = -22.6887534547644 | etot = -18.4534537206
-617000 ekin = 2.57505808534158 | erot = 2.55345758187856 | epot = -22.7014638394959 | etot = -17.5729481722758
-618000 ekin = 2.29561379442387 | erot = 2.68043259355499 | epot = -22.629958627306 | etot = -17.6539122393272
-619000 ekin = 1.94323313590202 | erot = 2.00964911157701 | epot = -22.5681911047399 | etot = -18.6153088572609
-620000 ekin = 2.92263589097657 | erot = 2.15657756066214 | epot = -22.6264664894927 | etot = -17.547253037854
-621000 ekin = 2.90437881656455 | erot = 1.70649555848315 | epot = -22.6654194475729 | etot = -18.0545450725253
-622000 ekin = 2.03426149564846 | erot = 2.51826459248401 | epot = -22.6086250578043 | etot = -18.0560989696718
-623000 ekin = 1.98348786592097 | erot = 3.08484972830225 | epot = -22.6234743341759 | etot = -17.5551367399527
-624000 ekin = 2.08463083558978 | erot = 2.64004606903046 | epot = -22.6266529328942 | etot = -17.901976028274
-625000 ekin = 2.52963490334089 | erot = 2.37033264022622 | epot = -22.6750436783155 | etot = -17.7750761347484
-626000 ekin = 2.73147680333727 | erot = 2.07051651598002 | epot = -22.7272383647964 | etot = -17.9252450454791
-627000 ekin = 2.23447399123207 | erot = 2.35288557052271 | epot = -22.7136740507756 | etot = -18.1263144890208
-628000 ekin = 2.28933754695898 | erot = 2.29676268895052 | epot = -22.6176528573237 | etot = -18.0315526214142
-629000 ekin = 2.5355466362136 | erot = 1.9208254303353 | epot = -22.5693331526924 | etot = -18.1129610861435
-630000 ekin = 3.11700824717166 | erot = 2.51611049765933 | epot = -22.5144695759915 | etot = -16.8813508311605
-631000 ekin = 2.38844807455605 | erot = 3.31601650504462 | epot = -22.5190998334878 | etot = -16.8146352538871
-632000 ekin = 2.59939587493746 | erot = 2.51496212358954 | epot = -22.4711049664696 | etot = -17.3567469679426
-633000 ekin = 2.45338619933597 | erot = 1.89874016257143 | epot = -22.4394257686937 | etot = -18.0872994067863
-634000 ekin = 2.23819111967046 | erot = 1.98305652730465 | epot = -22.3433365860708 | etot = -18.1220889390957
-635000 ekin = 2.22438000857701 | erot = 1.95893208021228 | epot = -22.2877959440852 | etot = -18.1044838552959
-636000 ekin = 2.26938644192167 | erot = 2.77816773779857 | epot = -22.304696935737 | etot = -17.2571427560168
-637000 ekin = 1.97799147515644 | erot = 2.59610837639354 | epot = -22.3353238115757 | etot = -17.7612239600257
-638000 ekin = 2.54901279963355 | erot = 3.14232301833368 | epot = -22.3113570318406 | etot = -16.6200212138734
-639000 ekin = 2.38194254982011 | erot = 2.49468098011846 | epot = -22.2696251856513 | etot = -17.3930016557128
-640000 ekin = 2.07438054408915 | erot = 2.20336226777045 | epot = -22.1673693230787 | etot = -17.8896265112191
-641000 ekin = 2.49150296422893 | erot = 3.53882164550032 | epot = -22.0473233874349 | etot = -16.0169987777057
-642000 ekin = 3.37964058409635 | erot = 2.18458831029804 | epot = -21.9324522713975 | etot = -16.3682233770031
-643000 ekin = 2.80862431007863 | erot = 2.40815089193717 | epot = -21.8726014240441 | etot = -16.6558262220283
-644000 ekin = 2.952235016065 | erot = 1.92776262379329 | epot = -21.8260574231829 | etot = -16.9460597833247
-645000 ekin = 4.10488984334312 | erot = 1.89062109330211 | epot = -21.7981661301139 | etot = -15.8026551934687
-646000 ekin = 2.50234872105284 | erot = 2.00205075040523 | epot = -21.7221642434957 | etot = -17.2177647720376
-647000 ekin = 2.52267281239589 | erot = 2.19481558810103 | epot = -21.7438885460027 | etot = -17.0264001455058
-648000 ekin = 2.99344241657583 | erot = 2.11139263207284 | epot = -21.7373240000025 | etot = -16.6324889513538
-649000 ekin = 2.55027365085817 | erot = 3.20350991793737 | epot = -21.7192481424448 | etot = -15.9654645736493
-650000 ekin = 3.75163896052814 | erot = 2.44189212282279 | epot = -21.6756681314986 | etot = -15.4821370481477
-651000 ekin = 3.29740056237165 | erot = 2.36780448747273 | epot = -21.5372361691657 | etot = -15.8720311193214
-652000 ekin = 2.54645886055823 | erot = 2.99097829596978 | epot = -21.4549655298412 | etot = -15.9175283733131
-653000 ekin = 2.88682688109756 | erot = 2.53633970608343 | epot = -21.4696471597398 | etot = -16.0464805725588
-654000 ekin = 2.28614085804932 | erot = 2.12026601708473 | epot = -21.5642684321318 | etot = -17.1578615569977
-655000 ekin = 2.20709609517086 | erot = 2.10729950549552 | epot = -21.5349466292622 | etot = -17.2205510285958
-656000 ekin = 2.40310876229412 | erot = 2.09663823500904 | epot = -21.5631924595208 | etot = -17.0634454622177
-657000 ekin = 2.78865513467509 | erot = 2.19608839827217 | epot = -21.794507747247 | etot = -16.8097642142997
-658000 ekin = 3.10257138071619 | erot = 2.59154293692776 | epot = -21.9667559942099 | etot = -16.272641676566
-659000 ekin = 2.88891106020275 | erot = 3.47010878893494 | epot = -22.0542552611187 | etot = -15.695235411981
-660000 ekin = 2.90074521854052 | erot = 1.62850743298557 | epot = -22.1003034196589 | etot = -17.5710507681328
-661000 ekin = 3.26666543815737 | erot = 1.86223225384177 | epot = -22.202664217118 | etot = -17.0737665251188
-662000 ekin = 3.1558491019044 | erot = 2.16868634291728 | epot = -22.3049478747804 | etot = -16.9804124299587
-663000 ekin = 1.94349853674084 | erot = 2.45687952722593 | epot = -22.3908978754177 | etot = -17.990519811451
-664000 ekin = 1.45445820960401 | erot = 1.37641815749116 | epot = -22.5088813854798 | etot = -19.6780050183846
-665000 ekin = 1.57568561901953 | erot = 2.30379312359824 | epot = -22.5957949572926 | etot = -18.7163162146748
-666000 ekin = 2.46162449261636 | erot = 1.76978614573264 | epot = -22.7431602236663 | etot = -18.5117495853173
-667000 ekin = 2.82410423268351 | erot = 2.3383666365949 | epot = -22.9350563238978 | etot = -17.7725854546193
-668000 ekin = 2.73717686116191 | erot = 3.18779777915034 | epot = -23.0188768131827 | etot = -17.0939021728704
-669000 ekin = 3.41035672635339 | erot = 2.4547960177761 | epot = -23.0718232403885 | etot = -17.206670496259
-670000 ekin = 2.54649164859505 | erot = 1.9952097916917 | epot = -23.0246775830826 | etot = -18.4829761427958
-671000 ekin = 2.3802025684166 | erot = 3.00742736998539 | epot = -23.0023479116088 | etot = -17.6147179732068
-672000 ekin = 3.0126952152146 | erot = 2.55297219144565 | epot = -22.9947723733501 | etot = -17.4291049666898
-673000 ekin = 3.39486270740071 | erot = 2.38087002620332 | epot = -22.9033457919094 | etot = -17.1276130583054
-674000 ekin = 3.13698489626098 | erot = 2.10609113054064 | epot = -22.8089270617647 | etot = -17.565851034963
-675000 ekin = 2.32294130821675 | erot = 1.52858514820731 | epot = -22.6840603385672 | etot = -18.8325338821432
-676000 ekin = 2.43564726401376 | erot = 2.26860623636409 | epot = -22.6133446272028 | etot = -17.9090911268249
-677000 ekin = 2.75162757613842 | erot = 1.94219014743456 | epot = -22.7039380847023 | etot = -18.0101203611293
-678000 ekin = 2.86321973687601 | erot = 1.66387788364136 | epot = -22.7223510604726 | etot = -18.1952534399552
-679000 ekin = 2.3507920877287 | erot = 2.70386328048644 | epot = -22.7977445343494 | etot = -17.7430891661343
-680000 ekin = 2.48449675729004 | erot = 2.90645575582477 | epot = -22.8559375688936 | etot = -17.4649850557788
-681000 ekin = 1.91581136662334 | erot = 2.58179603882022 | epot = -22.7891325966099 | etot = -18.2915251911664
-682000 ekin = 2.10466427353706 | erot = 2.69470735868805 | epot = -22.6959043279182 | etot = -17.896532695693
-683000 ekin = 2.34504535409022 | erot = 2.1159203570079 | epot = -22.5718670441909 | etot = -18.1109013330928
-684000 ekin = 2.87198876498959 | erot = 2.65732173958705 | epot = -22.4986977268025 | etot = -16.9693872222258
-685000 ekin = 3.03375238110976 | erot = 2.18190577381517 | epot = -22.4634189289575 | etot = -17.2477607740326
-686000 ekin = 2.46248931777657 | erot = 2.43025710170918 | epot = -22.4079029677658 | etot = -17.5151565482801
-687000 ekin = 2.74662486817896 | erot = 1.79609152562409 | epot = -22.3360381567114 | etot = -17.7933217629083
-688000 ekin = 1.81703718003042 | erot = 2.06511603415634 | epot = -22.3083758541197 | etot = -18.426222639933
-689000 ekin = 2.84202633430563 | erot = 1.92033962884778 | epot = -22.3752571185822 | etot = -17.6128911554288
-690000 ekin = 2.07525448405017 | erot = 2.46342632176817 | epot = -22.4633535431152 | etot = -17.9246727372969
-691000 ekin = 2.12558517800138 | erot = 2.52961097164 | epot = -22.483426266766 | etot = -17.8282301171246
-692000 ekin = 2.86720433292881 | erot = 2.65102150657025 | epot = -22.4003374064863 | etot = -16.8821115669872
-693000 ekin = 2.30143055084864 | erot = 2.5229094638336 | epot = -22.2859681228791 | etot = -17.4616281081969
-694000 ekin = 2.88400701080874 | erot = 2.34320802755438 | epot = -22.2063185842819 | etot = -16.9791035459188
-695000 ekin = 2.93184722112895 | erot = 2.22933507376833 | epot = -22.2348177906806 | etot = -17.0736354957833
-696000 ekin = 2.63173546326796 | erot = 2.34275369570834 | epot = -22.274597219839 | etot = -17.3001080608627
-697000 ekin = 1.87084079501972 | erot = 1.78050094908736 | epot = -22.2730387150935 | etot = -18.6216969709864
-698000 ekin = 2.19791428580687 | erot = 2.8288358175635 | epot = -22.2819378523404 | etot = -17.2551877489701
-699000 ekin = 2.34279295545267 | erot = 2.07514436344563 | epot = -22.2061425261575 | etot = -17.7882052072592
-700000 ekin = 2.576803119019 | erot = 2.32167543064962 | epot = -22.1658685747825 | etot = -17.2673900251139
-701000 ekin = 2.99438658075389 | erot = 1.89982533986207 | epot = -22.2191193266439 | etot = -17.3249074060279
-702000 ekin = 2.68548464757459 | erot = 2.65050744453206 | epot = -22.2547415922756 | etot = -16.918749500169
-703000 ekin = 2.01996957402024 | erot = 2.04032822241736 | epot = -22.3253693056515 | etot = -18.2650715092139
-704000 ekin = 1.58871069317829 | erot = 1.64014270467761 | epot = -22.3617232281452 | etot = -19.1328698302893
-705000 ekin = 2.3089415754982 | erot = 1.90252913035993 | epot = -22.4307958564623 | etot = -18.2193251506042
-706000 ekin = 2.61729186445575 | erot = 3.21879868039103 | epot = -22.5603358780911 | etot = -16.7242453332443
-707000 ekin = 2.60797107906866 | erot = 2.31455039977394 | epot = -22.7102471053997 | etot = -17.7877256265571
-708000 ekin = 1.81633850341999 | erot = 2.34822575669419 | epot = -22.841408787855 | etot = -18.6768445277408
-709000 ekin = 1.83541322105378 | erot = 2.51792380003796 | epot = -23.0137235815795 | etot = -18.6603865604877
-710000 ekin = 2.21420583262459 | erot = 1.92378721690472 | epot = -23.1433453130908 | etot = -19.0053522635615
-711000 ekin = 2.06744054454462 | erot = 2.39811709353194 | epot = -23.1532717948854 | etot = -18.6877141568089
-712000 ekin = 2.17279472706345 | erot = 1.75362175342097 | epot = -23.0479262273955 | etot = -19.121509746911
-713000 ekin = 2.87118830138473 | erot = 1.54943993787556 | epot = -22.8430575230906 | etot = -18.4224292838303
-714000 ekin = 2.01079466743971 | erot = 1.87510988392749 | epot = -22.9212969433222 | etot = -19.035392391955
-715000 ekin = 2.49921829589269 | erot = 1.91934008289237 | epot = -22.9679126658062 | etot = -18.5493542870212
-716000 ekin = 2.94666510633352 | erot = 2.18714442405523 | epot = -23.0339970974289 | etot = -17.9001875670402
-717000 ekin = 3.07404079722084 | erot = 2.46628262765134 | epot = -23.1869721551174 | etot = -17.6466487302452
-718000 ekin = 3.47060078371108 | erot = 2.28206620506098 | epot = -23.2524492340768 | etot = -17.4997822453048
-719000 ekin = 4.08343792096551 | erot = 3.10429377075216 | epot = -23.2448292181926 | etot = -16.0570975264749
-720000 ekin = 2.52774819763971 | erot = 1.92867508904585 | epot = -23.1435084559681 | etot = -18.6870851692826
-721000 ekin = 2.58294244811584 | erot = 2.0383053178033 | epot = -23.0601633758883 | etot = -18.4389156099691
-722000 ekin = 1.94458885450861 | erot = 2.32008660802526 | epot = -22.9811929404572 | etot = -18.7165174779233
-723000 ekin = 2.4199834057626 | erot = 2.12369728979368 | epot = -23.0570939793876 | etot = -18.5134132838313
-724000 ekin = 1.90406371300862 | erot = 1.97533505769877 | epot = -23.1267629042383 | etot = -19.2473641335309
-725000 ekin = 2.14287056473423 | erot = 2.79289687450021 | epot = -23.1695632046138 | etot = -18.2337957653793
-726000 ekin = 2.26423317099721 | erot = 2.55343019202652 | epot = -23.2432909083709 | etot = -18.4256275453472
-727000 ekin = 1.69816397656716 | erot = 2.64011919415554 | epot = -23.2988376893209 | etot = -18.9605545185982
-728000 ekin = 2.23000862561934 | erot = 3.5852147057867 | epot = -23.3528245832468 | etot = -17.5376012518407
-729000 ekin = 2.70076566380343 | erot = 1.73367306410751 | epot = -23.3971276122796 | etot = -18.9626888843686
-730000 ekin = 2.54818673802759 | erot = 2.77394958410254 | epot = -23.3988686964744 | etot = -18.0767323743443
-731000 ekin = 2.69782550956093 | erot = 2.04855826523075 | epot = -23.4310969813891 | etot = -18.6847132065974
-732000 ekin = 2.79613002753751 | erot = 1.87867430486714 | epot = -23.4885161441653 | etot = -18.8137118117607
-733000 ekin = 2.20346728125046 | erot = 2.64365594749976 | epot = -23.5261309431819 | etot = -18.6790077144316
-734000 ekin = 1.69780111261444 | erot = 2.30917909560789 | epot = -23.5188046470474 | etot = -19.5118244388251
-735000 ekin = 2.18402736165936 | erot = 2.72051620230872 | epot = -23.4712689506937 | etot = -18.5667253867257
-736000 ekin = 2.26138696009405 | erot = 1.17083930058802 | epot = -23.4348107178754 | etot = -20.0025844571933
-737000 ekin = 2.22219419044796 | erot = 3.14114682990359 | epot = -23.3869288757725 | etot = -18.0235878554209
-738000 ekin = 1.75464981631085 | erot = 2.28485941478059 | epot = -23.2709893028052 | etot = -19.2314800717138
-739000 ekin = 1.41806378584362 | erot = 2.1671403411282 | epot = -23.2213775300888 | etot = -19.636173403117
-740000 ekin = 1.90901017596351 | erot = 2.27102763422489 | epot = -23.1829198366046 | etot = -19.0028820264162
-741000 ekin = 1.9930994487751 | erot = 2.73523269523397 | epot = -23.1169670577823 | etot = -18.3886349137733
-742000 ekin = 1.99876411117685 | erot = 1.89882876917752 | epot = -23.030082580085 | etot = -19.1324896997307
-743000 ekin = 1.96472814667687 | erot = 2.79504722629176 | epot = -22.8990488521609 | etot = -18.1392734791923
-744000 ekin = 2.02442646092311 | erot = 2.35044838626025 | epot = -22.8186526150799 | etot = -18.4437777678966
-745000 ekin = 1.65344231988822 | erot = 1.87919095141019 | epot = -22.7624827109091 | etot = -19.2298494396107
-746000 ekin = 2.1034668185472 | erot = 2.03078530569664 | epot = -22.743454277698 | etot = -18.6092021534541
-747000 ekin = 3.06690414848489 | erot = 1.67540297869492 | epot = -22.7625979159322 | etot = -18.0202907887524
-748000 ekin = 3.06965414483401 | erot = 1.86014593098646 | epot = -22.8118567150739 | etot = -17.8820566392534
-749000 ekin = 2.53718696167216 | erot = 2.02710579059033 | epot = -22.8431046011969 | etot = -18.2788118489344
-750000 ekin = 2.756573548081 | erot = 2.34953156046293 | epot = -22.9548205390759 | etot = -17.8487154305319
-751000 ekin = 2.52290020835147 | erot = 2.34873763599979 | epot = -23.0238691402084 | etot = -18.1522312958572
-752000 ekin = 2.47222247869325 | erot = 1.68679846444685 | epot = -22.9958559112491 | etot = -18.836834968109
-753000 ekin = 2.48263277172423 | erot = 1.54669382815741 | epot = -23.0858212396418 | etot = -19.0564946397602
-754000 ekin = 2.54806257410878 | erot = 2.26636466676166 | epot = -23.1896472696843 | etot = -18.3752200288138
-755000 ekin = 1.53168409517921 | erot = 2.22665478278013 | epot = -23.2059118234918 | etot = -19.4475729455324
-756000 ekin = 2.10751715527953 | erot = 2.40525774326678 | epot = -23.114150245375 | etot = -18.6013753468287
-757000 ekin = 2.93395895491028 | erot = 2.05821177584912 | epot = -23.0783355599275 | etot = -18.0861648291681
-758000 ekin = 2.38307945406233 | erot = 2.50598165375059 | epot = -22.9691152621287 | etot = -18.0800541543158
-759000 ekin = 2.60292884338835 | erot = 2.36916677072546 | epot = -22.7987274767845 | etot = -17.8266318626707
-760000 ekin = 3.2284318196987 | erot = 2.73822716520639 | epot = -22.6756147646272 | etot = -16.7089557797221
-761000 ekin = 3.41868727786494 | erot = 1.68975765213406 | epot = -22.5638952547581 | etot = -17.4554503247591
-762000 ekin = 3.43033946346107 | erot = 2.5283975140253 | epot = -22.3549032489322 | etot = -16.3961662714458
-763000 ekin = 2.65773094814485 | erot = 1.8397513397556 | epot = -22.234833339183 | etot = -17.7373510512825
-764000 ekin = 2.3815484472129 | erot = 2.70684992442146 | epot = -22.0890752688231 | etot = -17.0006768971887
-765000 ekin = 2.23212803588897 | erot = 1.94868597739427 | epot = -21.9918715237933 | etot = -17.81105751051
-766000 ekin = 2.49097891886065 | erot = 1.96764603993155 | epot = -21.8443436680801 | etot = -17.3857187092879
-767000 ekin = 2.34579214976749 | erot = 2.64636009163515 | epot = -21.7634962034012 | etot = -16.7713439619986
-768000 ekin = 1.87671147825105 | erot = 2.05549869178485 | epot = -21.7324638416527 | etot = -17.8002536716168
-769000 ekin = 3.05058687860238 | erot = 2.66104171022372 | epot = -21.6679219598699 | etot = -15.9562933710438
-770000 ekin = 2.44115683640632 | erot = 1.9755493247975 | epot = -21.644882066475 | etot = -17.2281759052712
-771000 ekin = 2.23687464004429 | erot = 2.5504097070879 | epot = -21.5811924169691 | etot = -16.793908069837
-772000 ekin = 2.76529680592008 | erot = 1.97873499811186 | epot = -21.6543448952384 | etot = -16.9103130912064
-773000 ekin = 2.14632888240094 | erot = 2.41330587525516 | epot = -21.7728828090227 | etot = -17.2132480513667
-774000 ekin = 2.19848545803079 | erot = 1.9765131024719 | epot = -21.8398858604883 | etot = -17.6648872999856
-775000 ekin = 2.52300137989083 | erot = 2.80935365273516 | epot = -22.0219985274259 | etot = -16.6896434947999
-776000 ekin = 3.15842485269273 | erot = 2.47066157093646 | epot = -22.183029096161 | etot = -16.5539426725318
-777000 ekin = 1.91784338934576 | erot = 1.76045300517084 | epot = -22.2259652888115 | etot = -18.5476688942949
-778000 ekin = 2.93738066043323 | erot = 2.2945784249029 | epot = -22.2339481852393 | etot = -17.0019890999032
-779000 ekin = 3.09847206114319 | erot = 2.0455771700605 | epot = -22.240438366259 | etot = -17.0963891350553
-780000 ekin = 2.86127568397807 | erot = 3.12055135138657 | epot = -22.1865692766137 | etot = -16.2047422412491
-781000 ekin = 2.36069914420785 | erot = 3.53186431088488 | epot = -22.1210563364352 | etot = -16.2284928813425
-782000 ekin = 2.31592690319261 | erot = 2.85730598644035 | epot = -22.0302855151548 | etot = -16.8570526255218
-783000 ekin = 1.86647729944746 | erot = 3.03450246093096 | epot = -21.8860143679489 | etot = -16.9850346075705
-784000 ekin = 2.04055627573201 | erot = 2.26047908607292 | epot = -21.7534271639393 | etot = -17.4523918021343
-785000 ekin = 2.02248469828703 | erot = 2.13950421850547 | epot = -21.6318967501918 | etot = -17.4699078333993
-786000 ekin = 2.34211746551601 | erot = 2.34838133643264 | epot = -21.5890308210084 | etot = -16.8985320190598
-787000 ekin = 2.74971447554938 | erot = 2.24123553296042 | epot = -21.5192132515563 | etot = -16.5282632430465
-788000 ekin = 2.14142056672039 | erot = 2.27008574684963 | epot = -21.4982362621713 | etot = -17.0867299486013
-789000 ekin = 1.98580913341303 | erot = 2.00702444041792 | epot = -21.5235331659838 | etot = -17.5306995921528
-790000 ekin = 1.68578263083924 | erot = 1.43485602862152 | epot = -21.64400815936 | etot = -18.5233694998993
-791000 ekin = 2.13583938840528 | erot = 2.53730095458942 | epot = -21.7916440698418 | etot = -17.1185037268471
-792000 ekin = 1.71937483898028 | erot = 2.1956380421601 | epot = -21.8794946709408 | etot = -17.9644817898004
-793000 ekin = 3.15868943755338 | erot = 1.94575875708421 | epot = -22.0398145404618 | etot = -16.9353663458242
-794000 ekin = 2.45478602538953 | erot = 3.00825554959564 | epot = -22.0843165283013 | etot = -16.6212749533161
-795000 ekin = 2.87760320917193 | erot = 3.06920266633565 | epot = -22.1595628991904 | etot = -16.2127570236828
-796000 ekin = 2.29816690595058 | erot = 1.61510864654314 | epot = -22.1869705548184 | etot = -18.2736950023247
-797000 ekin = 2.1901525606721 | erot = 3.65734446008351 | epot = -22.1432608090644 | etot = -16.2957637883088
-798000 ekin = 2.12018787925578 | erot = 2.92822258455554 | epot = -22.1311312789224 | etot = -17.0827208151111
-799000 ekin = 2.49416140154829 | erot = 2.73328283280217 | epot = -22.0825726051882 | etot = -16.8551283708377
-800000 ekin = 2.18932007838552 | erot = 2.97640731559392 | epot = -21.9793621521909 | etot = -16.8136347582115
-801000 ekin = 2.58827112124839 | erot = 2.7440442483726 | epot = -21.9108490336924 | etot = -16.5785336640714
-802000 ekin = 3.07870342348167 | erot = 2.87961505564285 | epot = -21.822560433681 | etot = -15.8642419545565
-803000 ekin = 2.2398624368064 | erot = 2.50525058807594 | epot = -21.72759408181 | etot = -16.9824810569277
-804000 ekin = 2.91885860068427 | erot = 1.57889040451429 | epot = -21.6896376725624 | etot = -17.1918886673638
-805000 ekin = 2.68277363980194 | erot = 3.0552786891574 | epot = -21.6710764398127 | etot = -15.9330241108533
-806000 ekin = 2.77769607049014 | erot = 2.18887276909081 | epot = -21.6314833902336 | etot = -16.6649145506527
-807000 ekin = 2.12673239079668 | erot = 2.86003407600807 | epot = -21.7295924017744 | etot = -16.7428259349697
-808000 ekin = 1.89599614774678 | erot = 2.29237053227661 | epot = -21.7511361510417 | etot = -17.5627694710183
-809000 ekin = 1.96405066221971 | erot = 1.92110393348367 | epot = -21.7075506883706 | etot = -17.8223960926672
-810000 ekin = 2.01518137594275 | erot = 2.60119247286596 | epot = -21.6788385874729 | etot = -17.0624647386642
-811000 ekin = 2.31084800889289 | erot = 1.75270367309064 | epot = -21.6837819033718 | etot = -17.6202302213883
-812000 ekin = 2.57701031002089 | erot = 2.34932304073588 | epot = -21.7246716033188 | etot = -16.798338252562
-813000 ekin = 2.87706904926076 | erot = 2.35686610624156 | epot = -21.8375922236049 | etot = -16.6036570681026
-814000 ekin = 2.89908405023865 | erot = 2.31423299883227 | epot = -21.8379261473901 | etot = -16.6246090983192
-815000 ekin = 2.54050064212256 | erot = 2.82732568868832 | epot = -21.6068952707049 | etot = -16.239068939894
-816000 ekin = 2.17040404256386 | erot = 2.53711088209171 | epot = -21.5560322071982 | etot = -16.8485172825427
-817000 ekin = 1.7842696071831 | erot = 2.67810959410575 | epot = -21.8738878035325 | etot = -17.4115086022436
-818000 ekin = 2.29659398017837 | erot = 2.63718862373661 | epot = -22.164277271391 | etot = -17.230494667476
-819000 ekin = 2.15801167884061 | erot = 2.62095572928876 | epot = -22.1816109590115 | etot = -17.4026435508821
-820000 ekin = 1.94384548213955 | erot = 2.28597987799276 | epot = -22.0986187375021 | etot = -17.8687933773698
-821000 ekin = 2.10513194007576 | erot = 2.3869817556922 | epot = -22.1146754444784 | etot = -17.6225617487105
-822000 ekin = 2.2481971678644 | erot = 2.15258805680876 | epot = -22.0539472940485 | etot = -17.6531620693753
-823000 ekin = 2.26584952085582 | erot = 2.60619852526611 | epot = -22.0924201800579 | etot = -17.2203721339359
-824000 ekin = 1.65187935478514 | erot = 1.48703119037229 | epot = -22.1682955997985 | etot = -19.0293850546411
-825000 ekin = 1.60213094818649 | erot = 1.98592524368393 | epot = -22.1687104063708 | etot = -18.5806542145004
-826000 ekin = 1.97430720107255 | erot = 2.19175014677162 | epot = -22.1061881978654 | etot = -17.9401308500212
-827000 ekin = 2.1793755983405 | erot = 2.44975419075935 | epot = -21.9704586607304 | etot = -17.3413288716305
-828000 ekin = 1.90399088418587 | erot = 2.72532994798818 | epot = -21.9585923270582 | etot = -17.3292714948841
-829000 ekin = 2.06478103068884 | erot = 2.96583035402589 | epot = -21.9849402038681 | etot = -16.9543288191534
-830000 ekin = 1.98920675238979 | erot = 2.15331250444998 | epot = -22.0339146439702 | etot = -17.8913953871304
-831000 ekin = 2.33567462674689 | erot = 2.36888807413497 | epot = -22.1271573756461 | etot = -17.4225946747642
-832000 ekin = 2.01194709991921 | erot = 1.94769143293624 | epot = -22.2038482709588 | etot = -18.2442097381033
-833000 ekin = 2.26025933495882 | erot = 2.16012558191462 | epot = -22.2882501045414 | etot = -17.867865187668
-834000 ekin = 2.11529426445865 | erot = 1.52405523315359 | epot = -22.3075608649825 | etot = -18.6682113673703
-835000 ekin = 2.89920750905511 | erot = 2.7380108175103 | epot = -22.3942491248321 | etot = -16.7570307982667
-836000 ekin = 3.33069528982658 | erot = 2.42771267807862 | epot = -22.4321737300743 | etot = -16.6737657621691
-837000 ekin = 2.74831774333782 | erot = 2.31991750378627 | epot = -22.4290234552872 | etot = -17.3607882081631
-838000 ekin = 3.13714871682188 | erot = 3.21601751721778 | epot = -22.464238390645 | etot = -16.1110721566054
-839000 ekin = 2.73358272751807 | erot = 2.60144488190506 | epot = -22.4062682687367 | etot = -17.0712406593136
-840000 ekin = 2.96121930874636 | erot = 1.42725942278117 | epot = -22.3293755621293 | etot = -17.9408968306018
-841000 ekin = 2.95134811170866 | erot = 2.67666861874609 | epot = -22.2936348151224 | etot = -16.6656180846676
-842000 ekin = 2.15783928636402 | erot = 2.30287195796691 | epot = -22.2978011147172 | etot = -17.8370898703863
-843000 ekin = 2.84565152669617 | erot = 2.05108014775139 | epot = -22.3162908719778 | etot = -17.4195591975303
-844000 ekin = 2.99645803669157 | erot = 1.50433298006521 | epot = -22.3768320579304 | etot = -17.8760410411736
-845000 ekin = 3.20248025697125 | erot = 2.27246140825564 | epot = -22.3985708422076 | etot = -16.9236291769807
-846000 ekin = 3.35773945734322 | erot = 2.54074745551552 | epot = -22.4144833015876 | etot = -16.5159963887288
-847000 ekin = 2.17779203733109 | erot = 2.7381758118846 | epot = -22.3524825149514 | etot = -17.4365146657357
-848000 ekin = 2.51627348417144 | erot = 2.81170686694718 | epot = -22.2066307862469 | etot = -16.8786504351283
-849000 ekin = 1.99679455190557 | erot = 2.5685584677309 | epot = -22.0763062134929 | etot = -17.5109531938564
-850000 ekin = 2.05799123916877 | erot = 1.80888056240785 | epot = -22.0665032506705 | etot = -18.1996314490939
-851000 ekin = 2.08889793767921 | erot = 1.86172181790291 | epot = -22.0629711763889 | etot = -18.1123514208068
-852000 ekin = 1.68990805178902 | erot = 1.42763535981882 | epot = -22.002100112701 | etot = -18.8845567010931
-853000 ekin = 1.99310886654811 | erot = 3.05226969048294 | epot = -22.0306903552277 | etot = -16.9853117981967
-854000 ekin = 2.98378700534986 | erot = 2.23102745240542 | epot = -22.1115820238811 | etot = -16.8967675661258
-855000 ekin = 2.17087415585277 | erot = 2.83781472268791 | epot = -22.111510639597 | etot = -17.1028217610564
-856000 ekin = 2.42228475387308 | erot = 1.53328604594476 | epot = -22.0841888628208 | etot = -18.128618063003
-857000 ekin = 2.50431566526893 | erot = 2.80498769176513 | epot = -21.9881235267533 | etot = -16.6788201697193
-858000 ekin = 2.17333686672378 | erot = 2.8259111550717 | epot = -21.9093201368614 | etot = -16.9100721150659
-859000 ekin = 2.29930070497242 | erot = 2.32417368939059 | epot = -21.8849849636103 | etot = -17.2615105692473
-860000 ekin = 1.99153024057672 | erot = 1.9467463860015 | epot = -21.8998709373216 | etot = -17.9615943107434
-861000 ekin = 2.69177523559624 | erot = 2.23997750036371 | epot = -21.8915522194994 | etot = -16.9597994835394
-862000 ekin = 2.86117050047985 | erot = 2.41530060322761 | epot = -21.876687883023 | etot = -16.6002167793155
-863000 ekin = 2.59841547044276 | erot = 3.35017050085432 | epot = -21.8162649771436 | etot = -15.8676790058466
-864000 ekin = 2.92496272611018 | erot = 2.30350236144452 | epot = -21.7820358973268 | etot = -16.5535708097721
-865000 ekin = 1.94718216128952 | erot = 2.16572180916633 | epot = -21.7000823492195 | etot = -17.5871783787636
-866000 ekin = 1.9900612787169 | erot = 1.65011901234952 | epot = -21.6190182409267 | etot = -17.9788379498603
-867000 ekin = 1.76250718110787 | erot = 3.37958608370307 | epot = -21.5401486584561 | etot = -16.3980553936451
-868000 ekin = 1.845623450314 | erot = 2.78812196028613 | epot = -21.5771917352235 | etot = -16.9434463246233
-869000 ekin = 2.39300849969204 | erot = 2.38301618173174 | epot = -21.6710790825578 | etot = -16.895054401134
-870000 ekin = 1.91899243212541 | erot = 3.22222440717391 | epot = -21.6734733803871 | etot = -16.5322565410878
-871000 ekin = 3.10255827845531 | erot = 2.95454268850897 | epot = -21.5913249106744 | etot = -15.5342239437101
-872000 ekin = 2.94582883077842 | erot = 1.38261935263093 | epot = -21.4597055547832 | etot = -17.1312573713739
-873000 ekin = 2.72830997927423 | erot = 2.23223699637276 | epot = -21.3657566950046 | etot = -16.4052097193576
-874000 ekin = 2.41464704842014 | erot = 2.10351476791497 | epot = -21.2635161734954 | etot = -16.7453543571603
-875000 ekin = 2.99468455803481 | erot = 2.72761242382523 | epot = -21.248888128938 | etot = -15.526591147078
-876000 ekin = 2.13382009818493 | erot = 2.23152059294678 | epot = -21.2388603913311 | etot = -16.8735197001994
-877000 ekin = 1.839391763993 | erot = 1.60727997722602 | epot = -21.2015948102408 | etot = -17.7549230690217
-878000 ekin = 2.01267175782178 | erot = 2.73109796378376 | epot = -21.2125253160263 | etot = -16.4687555944207
-879000 ekin = 1.42911941081343 | erot = 2.17371661448624 | epot = -21.1345316334464 | etot = -17.5316956081467
-880000 ekin = 2.10605339224632 | erot = 2.58847517789128 | epot = -21.0787246891645 | etot = -16.3841961190269
-881000 ekin = 1.54924791070118 | erot = 2.00685139154178 | epot = -21.1356465207066 | etot = -17.5795472184636
-882000 ekin = 2.199643157135 | erot = 2.65509097106009 | epot = -21.2389026935677 | etot = -16.3841685653726
-883000 ekin = 2.20850404171077 | erot = 2.22833605977577 | epot = -21.3067394383395 | etot = -16.8698993368529
-884000 ekin = 2.76978562647275 | erot = 2.10395845939753 | epot = -21.3429618615584 | etot = -16.4692177756882
-885000 ekin = 1.93339807672781 | erot = 1.77156241344965 | epot = -21.3858074096933 | etot = -17.6808469195158
-886000 ekin = 2.00408769971894 | erot = 3.10736267931433 | epot = -21.3935346347812 | etot = -16.2820842557479
-887000 ekin = 1.96987943750801 | erot = 2.82035886899742 | epot = -21.3967073105592 | etot = -16.6064690040538
-888000 ekin = 1.91464371566412 | erot = 2.33371232948869 | epot = -21.4767119016419 | etot = -17.2283558564891
-889000 ekin = 1.88227414130201 | erot = 2.45915914930409 | epot = -21.5790392436829 | etot = -17.2376059530768
-890000 ekin = 1.84515176532447 | erot = 2.24992378831496 | epot = -21.6747594004542 | etot = -17.5796838468148
-891000 ekin = 2.6016566869706 | erot = 2.34500453305756 | epot = -21.8016735536793 | etot = -16.8550123336512
-892000 ekin = 2.71287751886859 | erot = 2.69544224573132 | epot = -21.9063749565584 | etot = -16.4980551919585
-893000 ekin = 2.17862714611329 | erot = 2.98452123742221 | epot = -21.9155556335136 | etot = -16.7524072499781
-894000 ekin = 2.52079948361477 | erot = 2.46355933674926 | epot = -21.9151100794549 | etot = -16.9307512590909
-895000 ekin = 2.53566097944338 | erot = 2.45130454442939 | epot = -21.9477860878339 | etot = -16.9608205639611
-896000 ekin = 1.84455393639213 | erot = 2.77499090684944 | epot = -21.9167554809878 | etot = -17.2972106377462
-897000 ekin = 2.38519326880694 | erot = 2.019802873173 | epot = -21.8644918203992 | etot = -17.4594956784193
-898000 ekin = 2.14354914407572 | erot = 1.89196669459414 | epot = -21.7953104274974 | etot = -17.7597945888275
-899000 ekin = 2.65485657727374 | erot = 2.32374560038191 | epot = -21.6964754705568 | etot = -16.7178732929011
-900000 ekin = 2.1437154528087 | erot = 2.28119066740276 | epot = -21.6934954112434 | etot = -17.2685892910319
-901000 ekin = 1.9396581494688 | erot = 1.81495571440908 | epot = -21.7369092433376 | etot = -17.9822953794597
-902000 ekin = 2.60993957981555 | erot = 2.50321386623392 | epot = -21.6842517568354 | etot = -16.5710983107859
-903000 ekin = 1.87484955546756 | erot = 2.17008893987963 | epot = -21.6383913984978 | etot = -17.5934529031506
-904000 ekin = 1.87454064845764 | erot = 2.32484081519397 | epot = -21.5866637125315 | etot = -17.3872822488799
-905000 ekin = 2.31407473814843 | erot = 2.15094868542393 | epot = -21.5154415841816 | etot = -17.0504181606092
-906000 ekin = 2.49583383758853 | erot = 2.25091096848465 | epot = -21.5170853902294 | etot = -16.7703405841562
-907000 ekin = 4.19798796104343 | erot = 2.50305323228071 | epot = -21.5976736513859 | etot = -14.8966324580617
-908000 ekin = 3.26730891548756 | erot = 2.11222217905481 | epot = -21.7526644402475 | etot = -16.3731333457052
-909000 ekin = 2.64106561110374 | erot = 1.92197432194202 | epot = -21.8748043207924 | etot = -17.3117643877466
-910000 ekin = 2.61805562731904 | erot = 2.90737422678698 | epot = -21.9709470207745 | etot = -16.4455171666685
-911000 ekin = 2.62012718860141 | erot = 4.35318528241845 | epot = -22.0282478750366 | etot = -15.0549354040167
-912000 ekin = 3.07628909273119 | erot = 3.69371809788395 | epot = -22.0511180009901 | etot = -15.2811108103749
-913000 ekin = 2.82956898268832 | erot = 2.17078429141201 | epot = -22.0149543706266 | etot = -17.0146010965263
-914000 ekin = 2.16386655780066 | erot = 1.22303673036132 | epot = -21.9243495493208 | etot = -18.5374462611588
-915000 ekin = 1.59447095066509 | erot = 2.95966391292003 | epot = -21.8264580452026 | etot = -17.2723231816175
-916000 ekin = 2.58365539107524 | erot = 3.75147270955028 | epot = -21.8922962938607 | etot = -15.5571681932352
-917000 ekin = 3.01643029206973 | erot = 2.88035639021002 | epot = -21.9150526568514 | etot = -16.0182659745717
-918000 ekin = 2.89929776900147 | erot = 2.64137394041291 | epot = -21.9078998623094 | etot = -16.367228152895
-919000 ekin = 3.20476671865013 | erot = 2.76036957969153 | epot = -21.8878055443404 | etot = -15.9226692459987
-920000 ekin = 2.28949350558684 | erot = 2.38558870046817 | epot = -21.8659406759967 | etot = -17.1908584699417
-921000 ekin = 2.39158312157106 | erot = 2.44959700788171 | epot = -21.8638974869224 | etot = -17.0227173574696
-922000 ekin = 2.30678787768013 | erot = 2.42145678067296 | epot = -21.8218369909645 | etot = -17.0935923326114
-923000 ekin = 2.49697778842282 | erot = 2.66565493744118 | epot = -21.8078634464732 | etot = -16.6452307206092
-924000 ekin = 1.55676047489502 | erot = 2.97115254541009 | epot = -21.7829722234117 | etot = -17.2550592031066
-925000 ekin = 1.86603413909288 | erot = 1.96274861601778 | epot = -21.7288604040748 | etot = -17.9000776489642
-926000 ekin = 1.36993364395821 | erot = 2.11749584641399 | epot = -21.7083442855147 | etot = -18.2209147951426
-927000 ekin = 2.55718977538496 | erot = 2.08109095048878 | epot = -21.7242353526192 | etot = -17.0859546267455
-928000 ekin = 2.0974272910786 | erot = 2.73922911267238 | epot = -21.7673808868818 | etot = -16.9307244831309
-929000 ekin = 1.85550591174835 | erot = 1.84990976935039 | epot = -21.8639426090856 | etot = -18.1585269279869
-930000 ekin = 1.99594723517184 | erot = 2.09151231016389 | epot = -21.8461015073052 | etot = -17.7586419619695
-931000 ekin = 2.45331651079282 | erot = 1.86703658018612 | epot = -21.7382799817761 | etot = -17.4179268907972
-932000 ekin = 2.76909250526758 | erot = 2.34990175754267 | epot = -21.7639792890093 | etot = -16.6449850261991
-933000 ekin = 3.0474736633548 | erot = 2.52740756503517 | epot = -21.6783727845496 | etot = -16.1034915561596
-934000 ekin = 2.93463275640818 | erot = 2.48893095891024 | epot = -21.5784996926913 | etot = -16.1549359773729
-935000 ekin = 2.77799347567549 | erot = 2.13929358412251 | epot = -21.5334239467005 | etot = -16.6161368869025
-936000 ekin = 2.96529953690397 | erot = 2.07095365726712 | epot = -21.5249249864243 | etot = -16.4886717922532
-937000 ekin = 3.04850537701749 | erot = 2.32432162998049 | epot = -21.4386642161072 | etot = -16.0658372091092
-938000 ekin = 2.99262628505359 | erot = 2.35224559307842 | epot = -21.3457080466207 | etot = -16.0008361684887
-939000 ekin = 2.61238181353702 | erot = 2.2678035683729 | epot = -21.3079422537804 | etot = -16.4277568718705
-940000 ekin = 2.65930112044941 | erot = 2.75497479722395 | epot = -21.2170493356503 | etot = -15.8027734179769
-941000 ekin = 2.27574261339217 | erot = 2.61419196501686 | epot = -21.1297657597672 | etot = -16.2398311813582
-942000 ekin = 1.89172011891054 | erot = 2.82029488513786 | epot = -21.0410099256113 | etot = -16.3289949215629
-943000 ekin = 2.47643464476757 | erot = 2.34737109151874 | epot = -21.0466687727979 | etot = -16.2228630365116
-944000 ekin = 2.13883995897326 | erot = 1.92577316206135 | epot = -21.0114219746513 | etot = -16.9468088536167
-945000 ekin = 2.57768697869113 | erot = 2.21470136124071 | epot = -21.0634624131724 | etot = -16.2710740732406
-946000 ekin = 2.36420709243626 | erot = 2.89647330776423 | epot = -21.088814693033 | etot = -15.8281342928325
-947000 ekin = 2.07104171538468 | erot = 1.86575631327233 | epot = -21.1004860950451 | etot = -17.1636880663881
-948000 ekin = 1.85532958802996 | erot = 1.36952834086551 | epot = -21.1364231315615 | etot = -17.911565202666
-949000 ekin = 1.76206591178366 | erot = 2.3173732855863 | epot = -21.1463744779337 | etot = -17.0669352805637
-950000 ekin = 1.72021033353108 | erot = 2.24191394295309 | epot = -21.1376324866855 | etot = -17.1755082102013
-951000 ekin = 1.96140007830504 | erot = 2.32248863487758 | epot = -21.1955927656813 | etot = -16.9117040524986
-952000 ekin = 2.93256201500607 | erot = 2.74550490827502 | epot = -21.234781024541 | etot = -15.5567141012599
-953000 ekin = 2.95031285986316 | erot = 2.39822873263992 | epot = -21.252609183133 | etot = -15.9040675906299
-954000 ekin = 3.09579074538113 | erot = 1.98159252445734 | epot = -21.1641538136741 | etot = -16.0867705438357
-955000 ekin = 3.59360323486037 | erot = 2.06789679071824 | epot = -21.0522880782497 | etot = -15.3907880526711
-956000 ekin = 2.97416074498495 | erot = 3.66953591785754 | epot = -20.9097603766373 | etot = -14.2660637137948
-957000 ekin = 3.03140562067951 | erot = 2.6607808376071 | epot = -20.741905867784 | etot = -15.0497194094974
-958000 ekin = 2.68913434704071 | erot = 2.94057112873837 | epot = -20.5488384129042 | etot = -14.9191329371251
-959000 ekin = 1.93264217407773 | erot = 2.45198406257091 | epot = -20.468781161493 | etot = -16.0841549248444
-960000 ekin = 1.49632279167951 | erot = 3.13346348599985 | epot = -20.4844974178568 | etot = -15.8547111401775
-961000 ekin = 1.96353429663481 | erot = 2.07553358516997 | epot = -20.4805590123498 | etot = -16.441491130545
-962000 ekin = 2.02830196392006 | erot = 1.88908496389356 | epot = -20.5374211599972 | etot = -16.6200342321836
-963000 ekin = 1.80829526034561 | erot = 2.46258345726266 | epot = -20.5841835730968 | etot = -16.3133048554885
-964000 ekin = 2.79449124937198 | erot = 2.42527551362847 | epot = -20.6238805444481 | etot = -15.4041137814477
-965000 ekin = 2.53493670506137 | erot = 2.27804362684502 | epot = -20.6549300812152 | etot = -15.8419497493088
-966000 ekin = 2.0920817650402 | erot = 2.27478990703181 | epot = -20.7044739042411 | etot = -16.3376022321691
-967000 ekin = 1.55562260797661 | erot = 3.55543363172461 | epot = -20.739375276301 | etot = -15.6283190365998
-968000 ekin = 1.93439891222236 | erot = 2.37295903815892 | epot = -20.7189229543386 | etot = -16.4115650039573
-969000 ekin = 2.16199728898304 | erot = 2.4601205252494 | epot = -20.6747113173024 | etot = -16.05259350307
-970000 ekin = 1.84926216722517 | erot = 2.96951777569265 | epot = -20.601159998151 | etot = -15.7823800552332
-971000 ekin = 1.93656411083027 | erot = 3.08724923997924 | epot = -20.5835250734813 | etot = -15.5597117226718
-972000 ekin = 1.90452783927712 | erot = 2.58230766783159 | epot = -20.578290598021 | etot = -16.0914550909123
-973000 ekin = 2.1922712122506 | erot = 2.92686386394504 | epot = -20.586817370265 | etot = -15.4676822940694
-974000 ekin = 2.53094641465528 | erot = 2.69271305556799 | epot = -20.5382547781502 | etot = -15.314595307927
-975000 ekin = 3.41187201669924 | erot = 2.32917219553093 | epot = -20.5109803919918 | etot = -14.7699361797616
-976000 ekin = 2.88156114272554 | erot = 3.10474521611249 | epot = -20.5158119249461 | etot = -14.5295055661081
-977000 ekin = 2.73962881168093 | erot = 2.50884169958543 | epot = -20.4964590298 | etot = -15.2479885185336
-978000 ekin = 1.79682802545478 | erot = 2.06924041504343 | epot = -20.4730821934977 | etot = -16.6070137529995
-979000 ekin = 1.86521389998383 | erot = 2.22151626929011 | epot = -20.4069392895634 | etot = -16.3202091202895
-980000 ekin = 1.92383169177415 | erot = 1.56425965548878 | epot = -20.3533353734709 | etot = -16.8652440262079
-981000 ekin = 1.5511019928294 | erot = 2.05381225133937 | epot = -20.3970890782077 | etot = -16.7921748340389
-982000 ekin = 1.85559395816059 | erot = 1.96991369841494 | epot = -20.499354149896 | etot = -16.6738464933205
-983000 ekin = 2.75061857015335 | erot = 1.7944840218308 | epot = -20.5241519929379 | etot = -15.9790494009537
-984000 ekin = 3.65069712553538 | erot = 2.64237329124735 | epot = -20.6374699142713 | etot = -14.3443994974885
-985000 ekin = 2.95637321931061 | erot = 2.18846412126771 | epot = -20.8122975273334 | etot = -15.6674601867551
-986000 ekin = 2.87072902054599 | erot = 2.18810434250117 | epot = -20.9390290724606 | etot = -15.8801957094134
-987000 ekin = 3.37463328642758 | erot = 2.53713666674669 | epot = -21.0098323012659 | etot = -15.0980623480916
-988000 ekin = 3.45107854450337 | erot = 3.23625536313168 | epot = -21.0554260480417 | etot = -14.3680921404067
-989000 ekin = 2.83591404363755 | erot = 2.20564156324815 | epot = -21.19499265416 | etot = -16.1534370472743
-990000 ekin = 2.79864389348437 | erot = 1.8317842666354 | epot = -21.1880268304373 | etot = -16.5575986703175
-991000 ekin = 3.14781925181036 | erot = 3.20782471808907 | epot = -21.1115234865128 | etot = -14.7558795166134
-992000 ekin = 3.30033725309946 | erot = 2.62749912694386 | epot = -21.0030296251663 | etot = -15.0751932451229
-993000 ekin = 3.07374297249948 | erot = 2.22697230616357 | epot = -20.9385586572609 | etot = -15.6378433785979
-994000 ekin = 3.21461776403449 | erot = 2.80599707993708 | epot = -20.8790524582442 | etot = -14.8584376142727
-995000 ekin = 3.25071478747346 | erot = 1.73415439498321 | epot = -20.8037804714003 | etot = -15.8189112889436
-996000 ekin = 3.07999632962569 | erot = 3.18107550500821 | epot = -20.7805295335828 | etot = -14.5194576989489
-997000 ekin = 2.97118118001025 | erot = 3.14046656474895 | epot = -20.7334885248756 | etot = -14.6218407801164
-998000 ekin = 3.09169861594907 | erot = 1.99060706981745 | epot = -20.6553134096535 | etot = -15.573007723887
-999000 ekin = 2.0749813057658 | erot = 2.75045972766915 | epot = -20.6160915262949 | etot = -15.79065049286
-1000000 ekin = 2.07851119592056 | erot = 2.11869313853033 | epot = -20.4539417072874 | etot = -16.2567373728365
- 1000000 0.092378275 -1.3359709 0.057599499 -1.1484644 -5.0252938e-05
-Loop time of 41.7341 on 1 procs for 1000000 steps with 16 atoms
-
-Performance: 20702.495 tau/day, 23961.221 timesteps/s
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 29.954 | 29.954 | 29.954 | 0.0 | 71.77
-Bond | 1.0147 | 1.0147 | 1.0147 | 0.0 | 2.43
-Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.32043 | 0.32043 | 0.32043 | 0.0 | 0.77
-Output | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.00
-Modify | 10.025 | 10.025 | 10.025 | 0.0 | 24.02
-Other | | 0.4203 | | | 1.01
-
-Nlocal: 16 ave 16 max 16 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 88 ave 88 max 88 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 88
-Ave neighs/atom = 5.5
-Ave special neighs/atom = 3.75
-Neighbor list builds = 0
-Dangerous builds = 0
-
-#write_restart config.${number}.*
-Total wall time: 0:00:41
diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.4
deleted file mode 100644
index 54ec267735..0000000000
--- a/examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.4
+++ /dev/null
@@ -1,1161 +0,0 @@
-LAMMPS (24 Mar 2017)
-variable number equal 2
-variable ofreq equal 1000
-variable efreq equal 1000
-
-units lj
-
-dimension 3
-
-newton off
-
-boundary p p p
-
-atom_style hybrid bond ellipsoid
-atom_modify sort 0 1.0
-
-# Pair interactions require lists of neighbours to be calculated
-neighbor 1.0 bin
-neigh_modify every 1 delay 0 check yes
-
-read_data data.duplex2
- orthogonal box = (-20 -20 -20) to (20 20 20)
- 1 by 2 by 2 MPI processor grid
- reading atoms ...
- 16 atoms
- reading velocities ...
- 16 velocities
- 16 ellipsoids
- scanning bonds ...
- 2 = max bonds/atom
- reading bonds ...
- 13 bonds
- 2 = max # of 1-2 neighbors
- 2 = max # of 1-3 neighbors
- 4 = max # of 1-4 neighbors
- 6 = max # of special neighbors
-
-set atom * mass 3.1575
- 16 settings made for mass
-
-group all type 1 4
-16 atoms in group all
-
-# oxDNA bond interactions - FENE backbone
-bond_style oxdna/fene
-bond_coeff * 2.0 0.25 0.7525
-
-# oxDNA pair interactions
-pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk
-pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
-pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
-pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
-pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65
-
-# NVE ensemble
-#fix 1 all nve/dot
-fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
-#fix 1 all nve/asphere
-#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10
-
-timestep 1e-5
-
-#comm_style tiled
-#fix 3 all balance 10000 1.1 rcb
-
-#compute mol all chunk/atom molecule
-#compute mychunk all vcm/chunk mol
-#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
-
-#dump pos all xyz ${ofreq} traj.${number}.xyz
-
-#compute quat all property/atom quatw quati quatj quatk
-#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
-#dump_modify quat sort id
-#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le"
-
-compute erot all erotate/asphere
-compute ekin all ke
-compute epot all pe
-variable erot equal c_erot
-variable ekin equal c_ekin
-variable epot equal c_epot
-variable etot equal c_erot+c_ekin+c_epot
-fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-
-#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
-#dump_modify out sort id
-#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le"
-
-run 1000000
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 1.92828
- ghost atom cutoff = 1.92828
- binsize = 0.964142, bins = 42 42 42
- 5 neighbor lists, perpetual/occasional/extra = 5 0 0
- (1) pair oxdna/excv, perpetual
- attributes: half, newton off
- pair build: half/bin/newtoff
- stencil: half/bin/3d/newtoff
- bin: standard
- (2) pair oxdna/stk, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
- (3) pair oxdna/hbond, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
- (4) pair oxdna/xstk, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
- (5) pair oxdna/coaxstk, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
-Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.648 | 7.83 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 0 -1.5402493 0.0070469125 -1.5332024 -8.5641987e-05
-1000 ekin = 1.34565986428024 | erot = 2.31051421234078 | epot = -24.5061991591502 | etot = -20.8500250825292
-2000 ekin = 2.15911766687235 | erot = 2.16031365874706 | epot = -24.4723177103698 | etot = -20.1528863847504
-3000 ekin = 3.26561948796015 | erot = 2.75651822936605 | epot = -24.412573068346 | etot = -18.3904353510198
-4000 ekin = 1.92438809241066 | erot = 2.12016940074985 | epot = -24.3496233970111 | etot = -20.3050659038505
-5000 ekin = 1.35986357015476 | erot = 1.99413493074226 | epot = -24.2789445616949 | etot = -20.9249460607979
-6000 ekin = 2.19432475124593 | erot = 1.74281260409078 | epot = -24.2128064295788 | etot = -20.2756690742421
-7000 ekin = 2.65619274477635 | erot = 1.74094257048458 | epot = -24.1673462333493 | etot = -19.7702109180883
-8000 ekin = 2.51333548501169 | erot = 2.34649854571052 | epot = -24.0812769481836 | etot = -19.2214429174614
-9000 ekin = 2.24506493169711 | erot = 2.0652555461504 | epot = -23.9906736063989 | etot = -19.6803531285514
-10000 ekin = 2.36632635249862 | erot = 1.79592471761529 | epot = -23.9002627850602 | etot = -19.7380117149463
-11000 ekin = 2.03296432220126 | erot = 1.687070009478 | epot = -23.8527188138995 | etot = -20.1326844822202
-12000 ekin = 2.65352743446956 | erot = 2.50226345616878 | epot = -23.8480805937578 | etot = -18.6922897031194
-13000 ekin = 1.89067421214403 | erot = 2.35043092595414 | epot = -23.7714712440931 | etot = -19.5303661059949
-14000 ekin = 1.90680463918722 | erot = 2.127459870274 | epot = -23.7545354032947 | etot = -19.7202708938335
-15000 ekin = 2.40428667481004 | erot = 2.06172433796653 | epot = -23.6726347642127 | etot = -19.2066237514361
-16000 ekin = 2.7510166356243 | erot = 1.18896277635345 | epot = -23.5745121257654 | etot = -19.6345327137876
-17000 ekin = 2.44090826892662 | erot = 2.38166706806442 | epot = -23.5888433865641 | etot = -18.766268049573
-18000 ekin = 2.16977970545217 | erot = 2.46915729098831 | epot = -23.6023194416344 | etot = -18.9633824451939
-19000 ekin = 2.19378610033861 | erot = 2.45183819484608 | epot = -23.5449084745393 | etot = -18.8992841793546
-20000 ekin = 2.07734013817241 | erot = 1.81448496219961 | epot = -23.5782673056894 | etot = -19.6864422053173
-21000 ekin = 2.27781532351243 | erot = 2.76369118136087 | epot = -23.5986545956161 | etot = -18.5571480907428
-22000 ekin = 2.69375785791379 | erot = 1.86436952967315 | epot = -23.5521083325077 | etot = -18.9939809449208
-23000 ekin = 1.99952884103097 | erot = 2.28032953163858 | epot = -23.4448504933921 | etot = -19.1649921207226
-24000 ekin = 2.19993258930349 | erot = 2.97916455146846 | epot = -23.365299008021 | etot = -18.1862018672491
-25000 ekin = 2.28089469652686 | erot = 2.97627567077201 | epot = -23.2873526827526 | etot = -18.0301823154537
-26000 ekin = 1.99390998801618 | erot = 2.79250495479073 | epot = -23.1859723519608 | etot = -18.3995574091539
-27000 ekin = 2.00992865272585 | erot = 2.66533768693446 | epot = -23.0781687640813 | etot = -18.402902424421
-28000 ekin = 2.00322172723407 | erot = 2.36418499091004 | epot = -23.0032647032354 | etot = -18.6358579850913
-29000 ekin = 2.52361436071784 | erot = 2.06140753694879 | epot = -22.9685706338047 | etot = -18.383548736138
-30000 ekin = 1.94969919616482 | erot = 2.13601590002587 | epot = -22.8657664932105 | etot = -18.7800513970198
-31000 ekin = 1.81286761012387 | erot = 2.31717861791922 | epot = -22.8372197907213 | etot = -18.7071735626782
-32000 ekin = 1.88389491638451 | erot = 2.00512246825909 | epot = -22.9321024454487 | etot = -19.0430850608051
-33000 ekin = 1.78524470387102 | erot = 1.83154598239148 | epot = -22.9538943248059 | etot = -19.3371036385434
-34000 ekin = 2.28023843988047 | erot = 3.11357086039976 | epot = -23.0617618407572 | etot = -17.6679525404769
-35000 ekin = 2.88795920533174 | erot = 1.81662227096288 | epot = -23.1342233361349 | etot = -18.4296418598403
-36000 ekin = 2.40018487148211 | erot = 2.59182059399979 | epot = -23.2153198761915 | etot = -18.2233144107096
-37000 ekin = 2.22699211630433 | erot = 1.73889017332476 | epot = -23.2291614908027 | etot = -19.2632792011736
-38000 ekin = 2.13593461964592 | erot = 3.07590136326317 | epot = -23.1607724763685 | etot = -17.9489364934594
-39000 ekin = 2.08839393640823 | erot = 2.80471150509565 | epot = -23.1352878747759 | etot = -18.242182433272
-40000 ekin = 2.94982054413846 | erot = 2.19484102372242 | epot = -23.1842229043853 | etot = -18.0395613365244
-41000 ekin = 2.47855373480178 | erot = 3.46795094832273 | epot = -23.1698888629099 | etot = -17.2233841797854
-42000 ekin = 2.57225931171306 | erot = 3.11160980977123 | epot = -23.0914425999525 | etot = -17.4075734784682
-43000 ekin = 2.16695829201326 | erot = 2.67063324875933 | epot = -22.9841690345739 | etot = -18.1465774938013
-44000 ekin = 2.3251045436594 | erot = 3.31069456451417 | epot = -22.9099977707014 | etot = -17.2741986625278
-45000 ekin = 1.8593572517472 | erot = 3.48256913429863 | epot = -22.7853293556222 | etot = -17.4434029695763
-46000 ekin = 2.59906260222482 | erot = 2.2320785378511 | epot = -22.67184319375 | etot = -17.8407020536741
-47000 ekin = 1.9041935097682 | erot = 3.39352467596442 | epot = -22.5624536061979 | etot = -17.2647354204653
-48000 ekin = 2.46191536162938 | erot = 2.50024189038396 | epot = -22.5888330081063 | etot = -17.626675756093
-49000 ekin = 3.18008619674965 | erot = 2.18329398142911 | epot = -22.6110647388653 | etot = -17.2476845606865
-50000 ekin = 2.92380640638808 | erot = 1.5483538313346 | epot = -22.6682279672282 | etot = -18.1960677295055
-51000 ekin = 2.86729503225236 | erot = 2.67529217516738 | epot = -22.6748886664557 | etot = -17.132301459036
-52000 ekin = 2.30283827457731 | erot = 1.82645474029553 | epot = -22.6607030819086 | etot = -18.5314100670358
-53000 ekin = 3.18697616339313 | erot = 1.67211265049679 | epot = -22.7158951183044 | etot = -17.8568063044145
-54000 ekin = 2.63274995193146 | erot = 1.96664130685844 | epot = -22.7877787224364 | etot = -18.1883874636465
-55000 ekin = 3.18311630681888 | erot = 2.85127254864952 | epot = -22.8390589862477 | etot = -16.8046701307793
-56000 ekin = 2.55275960671527 | erot = 3.05720384772627 | epot = -22.8187750450683 | etot = -17.2088115906267
-57000 ekin = 2.43682051944963 | erot = 3.45782031837861 | epot = -22.7770565571277 | etot = -16.8824157192995
-58000 ekin = 1.93888380963701 | erot = 2.51321017005842 | epot = -22.7135987564736 | etot = -18.2615047767781
-59000 ekin = 2.5584899615086 | erot = 3.52166542523796 | epot = -22.6623202639297 | etot = -16.5821648771831
-60000 ekin = 2.80661395039301 | erot = 2.89055248290059 | epot = -22.5801959967487 | etot = -16.8830295634551
-61000 ekin = 2.68598657973729 | erot = 2.54741083070049 | epot = -22.4806361765055 | etot = -17.2472387660677
-62000 ekin = 2.74493324548126 | erot = 2.23648307303268 | epot = -22.4129547813458 | etot = -17.4315384628319
-63000 ekin = 2.65627195091608 | erot = 2.46107949280746 | epot = -22.3986334001314 | etot = -17.2812819564079
-64000 ekin = 2.12379240032878 | erot = 2.79203441675508 | epot = -22.3495990435982 | etot = -17.4337722265143
-65000 ekin = 1.86782238979936 | erot = 2.70277079938775 | epot = -22.3710220966341 | etot = -17.800428907447
-66000 ekin = 2.74983103317414 | erot = 1.93532287297328 | epot = -22.3642892005435 | etot = -17.6791352943961
-67000 ekin = 2.51092055125345 | erot = 2.46618624666164 | epot = -22.3997780561407 | etot = -17.4226712582257
-68000 ekin = 2.95469759114172 | erot = 1.97026833535316 | epot = -22.465077041847 | etot = -17.5401111153521
-69000 ekin = 2.60179538487173 | erot = 2.27022574694886 | epot = -22.4013876082186 | etot = -17.529366476398
-70000 ekin = 2.38624525335423 | erot = 2.82124637267728 | epot = -22.3329612644329 | etot = -17.1254696384013
-71000 ekin = 2.62641919853461 | erot = 2.89332429923839 | epot = -22.3324946257813 | etot = -16.8127511280083
-72000 ekin = 2.93199679301318 | erot = 2.83600213853038 | epot = -22.4418753486332 | etot = -16.6738764170897
-73000 ekin = 2.20521324648382 | erot = 3.0506384171445 | epot = -22.5078076718832 | etot = -17.2519560082549
-74000 ekin = 2.16594519672766 | erot = 2.82993872672918 | epot = -22.5187768617569 | etot = -17.5228929383001
-75000 ekin = 1.52753824412461 | erot = 1.91758574309003 | epot = -22.6434864113427 | etot = -19.198362424128
-76000 ekin = 1.89477517532868 | erot = 2.83145375092217 | epot = -22.7507099037207 | etot = -18.0244809774699
-77000 ekin = 2.84722966394523 | erot = 3.20523918524771 | epot = -22.8263123696514 | etot = -16.7738435204585
-78000 ekin = 2.44900478430451 | erot = 2.80964787966682 | epot = -22.8119237303111 | etot = -17.5532710663397
-79000 ekin = 2.16549328835506 | erot = 1.67531288307153 | epot = -22.8278994273521 | etot = -18.9870932559255
-80000 ekin = 2.38929173610466 | erot = 2.58355997375491 | epot = -22.7453472674483 | etot = -17.7724955575887
-81000 ekin = 2.74182188148999 | erot = 1.92580771183151 | epot = -22.6872721828913 | etot = -18.0196425895698
-82000 ekin = 1.90254633515813 | erot = 1.70958501101745 | epot = -22.5904815431895 | etot = -18.9783501970139
-83000 ekin = 1.63862423461032 | erot = 1.87668722448406 | epot = -22.5030898166236 | etot = -18.9877783575292
-84000 ekin = 1.65768128899531 | erot = 2.10186039233844 | epot = -22.4199436013011 | etot = -18.6604019199674
-85000 ekin = 2.40787065796921 | erot = 2.04965431830703 | epot = -22.3401854879212 | etot = -17.882660511645
-86000 ekin = 2.51073542405177 | erot = 1.79768841940749 | epot = -22.3948638623201 | etot = -18.0864400188608
-87000 ekin = 2.13729284484532 | erot = 1.97886338867606 | epot = -22.4457225556767 | etot = -18.3295663221553
-88000 ekin = 1.7511616822056 | erot = 2.36434608342924 | epot = -22.4232555875236 | etot = -18.3077478218887
-89000 ekin = 1.85498863251071 | erot = 3.29466014836527 | epot = -22.4615925106509 | etot = -17.3119437297749
-90000 ekin = 2.22730928223451 | erot = 2.36761183779185 | epot = -22.5498488806969 | etot = -17.9549277606706
-91000 ekin = 2.40026068010467 | erot = 3.1312454261103 | epot = -22.5445138059197 | etot = -17.0130076997047
-92000 ekin = 2.69184894487886 | erot = 3.01111638487596 | epot = -22.5488335054242 | etot = -16.8458681756693
-93000 ekin = 3.04452081584098 | erot = 3.0289315825034 | epot = -22.4857514998612 | etot = -16.4122991015169
-94000 ekin = 3.21054020599498 | erot = 1.87554208928457 | epot = -22.58235617796 | etot = -17.4962738826805
-95000 ekin = 3.49164555041805 | erot = 2.89107259754101 | epot = -22.651746211573 | etot = -16.2690280636139
-96000 ekin = 2.8961145983777 | erot = 2.38403691628048 | epot = -22.6376886129393 | etot = -17.3575370982811
-97000 ekin = 1.94001816357315 | erot = 2.09603205774619 | epot = -22.6212143095229 | etot = -18.5851640882036
-98000 ekin = 2.21812472183551 | erot = 3.66512951907029 | epot = -22.5400207863669 | etot = -16.6567665454611
-99000 ekin = 1.96304801418099 | erot = 2.78092002528644 | epot = -22.4500077741119 | etot = -17.7060397346444
-100000 ekin = 1.78146596589238 | erot = 2.66087063973067 | epot = -22.3806285021859 | etot = -17.9382918965629
-101000 ekin = 2.13576431486591 | erot = 2.39189697670582 | epot = -22.3671198416411 | etot = -17.8394585500694
-102000 ekin = 1.54265458925823 | erot = 2.31301627489861 | epot = -22.3596033820568 | etot = -18.5039325179
-103000 ekin = 1.6493299781162 | erot = 2.82700146777614 | epot = -22.4044472055819 | etot = -17.9281157596895
-104000 ekin = 1.88425130865015 | erot = 3.36695629589132 | epot = -22.4614117565727 | etot = -17.2102041520312
-105000 ekin = 2.0873628063424 | erot = 1.99902589912497 | epot = -22.4857870795246 | etot = -18.3993983740572
-106000 ekin = 2.85192200005481 | erot = 1.96124421177818 | epot = -22.4885148263279 | etot = -17.6753486144949
-107000 ekin = 2.27699301124082 | erot = 1.54572940373457 | epot = -22.4328687856414 | etot = -18.610146370666
-108000 ekin = 2.43341212242248 | erot = 1.7101452395327 | epot = -22.4750159709763 | etot = -18.3314586090212
-109000 ekin = 2.3240302459673 | erot = 2.92730273400661 | epot = -22.4544447404649 | etot = -17.203111760491
-110000 ekin = 2.75939007795593 | erot = 2.3726124845783 | epot = -22.4066316113363 | etot = -17.2746290488021
-111000 ekin = 2.30202775259985 | erot = 2.09098171366697 | epot = -22.340628179725 | etot = -17.9476187134581
-112000 ekin = 2.89672803093986 | erot = 1.84536318388285 | epot = -22.189229344937 | etot = -17.4471381301143
-113000 ekin = 2.802868120203 | erot = 1.68317583122193 | epot = -22.1739192926257 | etot = -17.6878753412008
-114000 ekin = 3.41134331362353 | erot = 2.66279011393036 | epot = -22.2993892060878 | etot = -16.2252557785339
-115000 ekin = 3.04096848543598 | erot = 1.72164164793761 | epot = -22.3101669297006 | etot = -17.547556796327
-116000 ekin = 3.18249263106367 | erot = 3.21872780579631 | epot = -22.3766120310369 | etot = -15.975391594177
-117000 ekin = 3.04033644338918 | erot = 2.4163277414929 | epot = -22.3406101341932 | etot = -16.8839459493111
-118000 ekin = 3.2297663279461 | erot = 1.46870208555873 | epot = -22.262910646297 | etot = -17.5644422327922
-119000 ekin = 2.35815331598994 | erot = 3.07464675916892 | epot = -22.21629705762 | etot = -16.7834969824611
-120000 ekin = 1.93901604028919 | erot = 2.21087803685818 | epot = -22.1596747789505 | etot = -18.0097807018031
-121000 ekin = 1.94791988346889 | erot = 3.06697908719322 | epot = -22.1473490758084 | etot = -17.1324501051462
-122000 ekin = 1.69642311218451 | erot = 1.71065948591522 | epot = -22.235021693017 | etot = -18.8279390949172
-123000 ekin = 1.74537927001903 | erot = 2.31042772730644 | epot = -22.3250546948603 | etot = -18.2692476975348
-124000 ekin = 2.74229806685692 | erot = 1.94346011848795 | epot = -22.3376426377462 | etot = -17.6518844524013
-125000 ekin = 2.77628031613761 | erot = 1.95737420539167 | epot = -22.3561899601979 | etot = -17.6225354386686
-126000 ekin = 2.05898577806786 | erot = 1.47493157618749 | epot = -22.3918669376121 | etot = -18.8579495833568
-127000 ekin = 1.88620727578863 | erot = 1.58698481884328 | epot = -22.3753405588623 | etot = -18.9021484642304
-128000 ekin = 1.65027256647601 | erot = 1.87589048163674 | epot = -22.3576574967822 | etot = -18.8314944486694
-129000 ekin = 2.51771860981078 | erot = 2.38745668871875 | epot = -22.3622404512641 | etot = -17.4570651527346
-130000 ekin = 1.60778116741171 | erot = 2.81983062254802 | epot = -22.3043401463426 | etot = -17.8767283563829
-131000 ekin = 2.27966529707091 | erot = 2.29465997580789 | epot = -22.1860056729234 | etot = -17.6116804000446
-132000 ekin = 2.94605151024306 | erot = 2.34727265039698 | epot = -22.1004107829512 | etot = -16.8070866223112
-133000 ekin = 2.00184520718143 | erot = 2.13597622566089 | epot = -22.0860804435183 | etot = -17.948259010676
-134000 ekin = 1.54536260297594 | erot = 2.86019181856985 | epot = -22.0324797134652 | etot = -17.6269252919194
-135000 ekin = 1.7899169229158 | erot = 2.40585579784188 | epot = -22.0564792277569 | etot = -17.8607065069992
-136000 ekin = 1.63315069688348 | erot = 2.13968964990471 | epot = -22.0645410751455 | etot = -18.2917007283573
-137000 ekin = 2.36475220491125 | erot = 1.93075105476848 | epot = -22.101884847306 | etot = -17.8063815876262
-138000 ekin = 2.9554682114977 | erot = 1.58329215843879 | epot = -22.158920719349 | etot = -17.6201603494125
-139000 ekin = 3.18559985564368 | erot = 2.24978247982886 | epot = -22.2766713145625 | etot = -16.84128897909
-140000 ekin = 2.25331500051846 | erot = 3.04264261269698 | epot = -22.4413209794807 | etot = -17.1453633662653
-141000 ekin = 1.8939664036255 | erot = 3.12730191483887 | epot = -22.6943708703895 | etot = -17.6731025519251
-142000 ekin = 2.48698722341786 | erot = 2.50204475841097 | epot = -22.8022645411412 | etot = -17.8132325593124
-143000 ekin = 2.39031114354901 | erot = 2.72027514737474 | epot = -22.7789363640121 | etot = -17.6683500730884
-144000 ekin = 1.93009742932803 | erot = 2.68112648713777 | epot = -22.6600942975092 | etot = -18.0488703810434
-145000 ekin = 1.81543048110687 | erot = 1.73927524532866 | epot = -22.6290694904769 | etot = -19.0743637640413
-146000 ekin = 2.4125202126428 | erot = 2.0856902293417 | epot = -22.560764077018 | etot = -18.0625536350335
-147000 ekin = 1.44642974398304 | erot = 1.86921415702345 | epot = -22.4437745695725 | etot = -19.128130668566
-148000 ekin = 1.94224767107089 | erot = 2.57935525538892 | epot = -22.4110987100046 | etot = -17.8894957835448
-149000 ekin = 2.03195649040454 | erot = 3.31786202502786 | epot = -22.312227106758 | etot = -16.9624085913256
-150000 ekin = 2.47792894576431 | erot = 2.68612874200302 | epot = -22.1392843642772 | etot = -16.9752266765099
-151000 ekin = 2.75692645092955 | erot = 1.88122565848133 | epot = -21.9329416416722 | etot = -17.2947895322613
-152000 ekin = 2.7753834344323 | erot = 1.78115734250796 | epot = -21.745072490984 | etot = -17.1885317140438
-153000 ekin = 3.09316888168833 | erot = 1.80744228044955 | epot = -21.6451473427313 | etot = -16.7445361805934
-154000 ekin = 2.31433640945477 | erot = 2.19304386678896 | epot = -21.5946356595636 | etot = -17.0872553833199
-155000 ekin = 1.94169881401553 | erot = 2.67959698479411 | epot = -21.6941053409436 | etot = -17.0728095421339
-156000 ekin = 2.69151609119638 | erot = 2.25048211983205 | epot = -21.7610571974251 | etot = -16.8190589863966
-157000 ekin = 3.89507004263776 | erot = 2.74501587672577 | epot = -21.8157728797742 | etot = -15.1756869604107
-158000 ekin = 2.88173407476086 | erot = 2.69702262693026 | epot = -21.8854957137509 | etot = -16.3067390120597
-159000 ekin = 3.15173323195919 | erot = 2.61743473710129 | epot = -21.8245251626835 | etot = -16.055357193623
-160000 ekin = 2.54983562435716 | erot = 3.26037467643908 | epot = -21.8527884226329 | etot = -16.0425781218366
-161000 ekin = 2.47569624391789 | erot = 2.44418416527208 | epot = -21.7973550812186 | etot = -16.8774746720287
-162000 ekin = 2.9422872213738 | erot = 2.59784970938383 | epot = -21.7813251561028 | etot = -16.2411882253452
-163000 ekin = 3.25812805712343 | erot = 2.2523933100784 | epot = -21.820089307521 | etot = -16.3095679403192
-164000 ekin = 3.52786799143084 | erot = 2.22392713421413 | epot = -21.7646946348872 | etot = -16.0128995092422
-165000 ekin = 2.47839548873417 | erot = 2.58744140761171 | epot = -21.679095294504 | etot = -16.6132583981582
-166000 ekin = 2.14435847552791 | erot = 3.04732688845808 | epot = -21.6219995979976 | etot = -16.4303142340116
-167000 ekin = 2.77664659649902 | erot = 2.89037999868329 | epot = -21.5339928834654 | etot = -15.8669662882831
-168000 ekin = 1.74464407802389 | erot = 2.78052653338967 | epot = -21.4288999288374 | etot = -16.9037293174239
-169000 ekin = 1.80689129093329 | erot = 2.46391033708927 | epot = -21.4128285618694 | etot = -17.1420269338468
-170000 ekin = 1.6949814594151 | erot = 2.88911238881154 | epot = -21.4319269866203 | etot = -16.8478331383937
-171000 ekin = 2.15326316196645 | erot = 1.61346547801869 | epot = -21.2861470779283 | etot = -17.5194184379432
-172000 ekin = 1.67904916339532 | erot = 2.36509147316375 | epot = -21.1250864759441 | etot = -17.080945839385
-173000 ekin = 2.05349972960735 | erot = 2.1886466510775 | epot = -21.0744450592631 | etot = -16.8322986785782
-174000 ekin = 2.49402795941962 | erot = 3.10392317000879 | epot = -20.9332609664624 | etot = -15.335309837034
-175000 ekin = 2.60611029063986 | erot = 2.90993176119182 | epot = -20.8533230180668 | etot = -15.3372809662352
-176000 ekin = 2.14535974511637 | erot = 2.67710511021539 | epot = -20.8508037764829 | etot = -16.0283389211511
-177000 ekin = 2.82654664242577 | erot = 2.80647819657321 | epot = -20.9303681620826 | etot = -15.2973433230836
-178000 ekin = 3.17006270723388 | erot = 1.88204403688962 | epot = -21.0665744865168 | etot = -16.0144677423933
-179000 ekin = 2.33834827123178 | erot = 2.84870047825869 | epot = -21.1082901606943 | etot = -15.9212414112039
-180000 ekin = 2.39362550925045 | erot = 2.94575326168227 | epot = -21.1089731290028 | etot = -15.7695943580701
-181000 ekin = 2.78703231260152 | erot = 3.29998898392537 | epot = -21.0761138110654 | etot = -14.9890925145385
-182000 ekin = 3.02338391239199 | erot = 2.32533107462881 | epot = -21.0444377426861 | etot = -15.6957227556653
-183000 ekin = 2.44126401356994 | erot = 2.19853056632819 | epot = -20.8846280234405 | etot = -16.2448334435424
-184000 ekin = 2.56448211253962 | erot = 2.77267067014066 | epot = -20.6657911214549 | etot = -15.3286383387746
-185000 ekin = 2.16427057092672 | erot = 1.95880146934286 | epot = -20.5647658775173 | etot = -16.4416938372477
-186000 ekin = 2.06536030915311 | erot = 3.14593463137772 | epot = -20.4537584304771 | etot = -15.2424634899463
-187000 ekin = 2.43846121057803 | erot = 1.93593042270703 | epot = -20.4775765627296 | etot = -16.1031849294445
-188000 ekin = 2.28827356508696 | erot = 2.89699235589217 | epot = -20.6028880527163 | etot = -15.4176221317372
-189000 ekin = 1.67206333515898 | erot = 3.05807378739729 | epot = -20.6184572736204 | etot = -15.8883201510642
-190000 ekin = 1.96995062226968 | erot = 2.94301967439401 | epot = -20.6150380630742 | etot = -15.7020677664105
-191000 ekin = 2.31558303301195 | erot = 2.65062200614568 | epot = -20.5845049099943 | etot = -15.6182998708367
-192000 ekin = 3.58105122568799 | erot = 2.89866835149675 | epot = -20.555036456006 | etot = -14.0753168788213
-193000 ekin = 2.69738971383614 | erot = 3.08390984677749 | epot = -20.5718609412494 | etot = -14.7905613806358
-194000 ekin = 2.65963556416735 | erot = 2.28486501061268 | epot = -20.4488832942326 | etot = -15.5043827194526
-195000 ekin = 1.85289053427901 | erot = 2.65318671222087 | epot = -20.3816844231208 | etot = -15.8756071766209
-196000 ekin = 2.28257181147918 | erot = 2.31175601065462 | epot = -20.4051132325268 | etot = -15.810785410393
-197000 ekin = 2.49770460330585 | erot = 2.55587879440511 | epot = -20.4716020539923 | etot = -15.4180186562814
-198000 ekin = 2.01700960777427 | erot = 1.51922008609382 | epot = -20.4907970823156 | etot = -16.9545673884475
-199000 ekin = 1.50027537520987 | erot = 2.19604462463446 | epot = -20.5138434458212 | etot = -16.8175234459769
-200000 ekin = 1.64850512926723 | erot = 2.4596633548257 | epot = -20.4934420686449 | etot = -16.385273584552
-201000 ekin = 2.62997533994907 | erot = 2.61637339049483 | epot = -20.5569645618355 | etot = -15.3106158313916
-202000 ekin = 2.3089517547524 | erot = 2.5565329388766 | epot = -20.6262537118088 | etot = -15.7607690181798
-203000 ekin = 1.64768887888551 | erot = 2.11556417528285 | epot = -20.6617888215465 | etot = -16.8985357673782
-204000 ekin = 2.01924097320136 | erot = 1.97748949636931 | epot = -20.7002685556682 | etot = -16.7035380860975
-205000 ekin = 2.97656554045711 | erot = 3.25408007971553 | epot = -20.9425038008424 | etot = -14.7118581806698
-206000 ekin = 2.56613069661945 | erot = 2.21624244224461 | epot = -21.0621833598182 | etot = -16.2798102209542
-207000 ekin = 3.44850636848559 | erot = 2.48816050856267 | epot = -21.2038849430867 | etot = -15.2672180660384
-208000 ekin = 2.54208934028226 | erot = 2.22605232144502 | epot = -21.3476404533667 | etot = -16.5794987916394
-209000 ekin = 3.84151461096732 | erot = 2.16534559513903 | epot = -21.4932373455843 | etot = -15.486377139478
-210000 ekin = 3.06873591712904 | erot = 2.24760815652574 | epot = -21.6427793540355 | etot = -16.3264352803807
-211000 ekin = 1.64176280869923 | erot = 2.17721976802011 | epot = -21.8130439048272 | etot = -17.9940613281078
-212000 ekin = 2.5985934050661 | erot = 2.41520703335869 | epot = -21.9964648294563 | etot = -16.9826643910315
-213000 ekin = 2.51136104390039 | erot = 1.99503544560738 | epot = -22.161492842604 | etot = -17.6550963530962
-214000 ekin = 2.77089845962619 | erot = 3.17247228684199 | epot = -22.208715104286 | etot = -16.2653443578179
-215000 ekin = 2.53408528186206 | erot = 1.84963848601798 | epot = -22.1148567901871 | etot = -17.7311330223071
-216000 ekin = 2.52671619876928 | erot = 2.77873014449688 | epot = -22.1370884570131 | etot = -16.8316421137469
-217000 ekin = 2.50171921508545 | erot = 1.89238935467003 | epot = -22.226079201001 | etot = -17.8319706312455
-218000 ekin = 2.43936294263937 | erot = 2.41974828067303 | epot = -22.2447049583244 | etot = -17.385593735012
-219000 ekin = 2.30221269367205 | erot = 2.65120674162376 | epot = -22.2807164841742 | etot = -17.3272970488784
-220000 ekin = 1.70065256620687 | erot = 2.34758543213915 | epot = -22.2809933538228 | etot = -18.2327553554768
-221000 ekin = 2.09298237125575 | erot = 2.47886481595909 | epot = -22.267957001012 | etot = -17.6961098137972
-222000 ekin = 1.58469709510937 | erot = 2.14490786301286 | epot = -22.1867412404881 | etot = -18.4571362823659
-223000 ekin = 1.83926923346352 | erot = 1.89456034969536 | epot = -22.131893392038 | etot = -18.3980638088791
-224000 ekin = 2.59583657132575 | erot = 2.93869915115497 | epot = -22.1425986650605 | etot = -16.6080629425798
-225000 ekin = 3.29351563254165 | erot = 2.8433953581414 | epot = -22.12757310355 | etot = -15.9906621128669
-226000 ekin = 3.03135339447922 | erot = 2.08293143143602 | epot = -22.15283624886 | etot = -17.0385514229448
-227000 ekin = 2.50176282992082 | erot = 3.15084128846395 | epot = -22.2250438959744 | etot = -16.5724397775897
-228000 ekin = 2.32013498351673 | erot = 2.67554406359438 | epot = -22.3177515383563 | etot = -17.3220724912452
-229000 ekin = 2.89545450975319 | erot = 2.90735055857068 | epot = -22.4361496683348 | etot = -16.6333446000109
-230000 ekin = 2.28321229485933 | erot = 3.48420465632866 | epot = -22.548785995051 | etot = -16.781369043863
-231000 ekin = 2.0778632375453 | erot = 3.10673973696435 | epot = -22.5896609633152 | etot = -17.4050579888055
-232000 ekin = 2.1202374109541 | erot = 1.98747810033066 | epot = -22.5738924334392 | etot = -18.4661769221544
-233000 ekin = 2.33571877855589 | erot = 2.83585090202738 | epot = -22.5402065195541 | etot = -17.3686368389708
-234000 ekin = 2.10578223747154 | erot = 2.07381218733636 | epot = -22.5507693150833 | etot = -18.3711748902754
-235000 ekin = 2.44321041214394 | erot = 2.80846352304319 | epot = -22.5606929563186 | etot = -17.3090190211315
-236000 ekin = 2.93630791731799 | erot = 3.0631591853173 | epot = -22.4860653874721 | etot = -16.4865982848369
-237000 ekin = 3.21264879506079 | erot = 3.268665084783 | epot = -22.3683553437861 | etot = -15.8870414639424
-238000 ekin = 2.46595539123277 | erot = 2.32502019506661 | epot = -22.3144456769666 | etot = -17.5234700906672
-239000 ekin = 2.10325864915823 | erot = 2.47631139904043 | epot = -22.3011392921811 | etot = -17.7215692439824
-240000 ekin = 1.77270999777839 | erot = 2.60141429112665 | epot = -22.2344206081543 | etot = -17.8602963192493
-241000 ekin = 1.94952922244078 | erot = 1.39715216866764 | epot = -22.2207225048761 | etot = -18.8740411137677
-242000 ekin = 3.05687991591411 | erot = 2.00862394928707 | epot = -22.2213200390944 | etot = -17.1558161738932
-243000 ekin = 2.86735711945299 | erot = 1.79948118674679 | epot = -22.2697610280427 | etot = -17.6029227218429
-244000 ekin = 2.00525854269389 | erot = 2.36445341214555 | epot = -22.2726788994494 | etot = -17.90296694461
-245000 ekin = 2.28011102404837 | erot = 2.78700520532799 | epot = -22.2995433574618 | etot = -17.2324271280854
-246000 ekin = 2.06819738789813 | erot = 2.24624952782285 | epot = -22.2551680110138 | etot = -17.9407210952928
-247000 ekin = 1.69964711256213 | erot = 3.22260619239828 | epot = -22.1916408256116 | etot = -17.2693875206512
-248000 ekin = 1.92997585194759 | erot = 3.61155944514372 | epot = -22.0096484177853 | etot = -16.468113120694
-249000 ekin = 2.16278530892653 | erot = 3.27771891456707 | epot = -21.8856058980727 | etot = -16.4451016745791
-250000 ekin = 2.32204054211024 | erot = 2.46317574116846 | epot = -21.8028762710591 | etot = -17.0176599877804
-251000 ekin = 1.23768964067254 | erot = 2.241505337621 | epot = -21.7630657074039 | etot = -18.2838707291104
-252000 ekin = 1.79818833522214 | erot = 2.12556386664126 | epot = -21.7586349357284 | etot = -17.8348827338651
-253000 ekin = 2.12809689846393 | erot = 2.59685639208402 | epot = -21.7226495687758 | etot = -16.9976962782278
-254000 ekin = 2.46813261968532 | erot = 2.0039181266287 | epot = -21.7113918037362 | etot = -17.2393410574222
-255000 ekin = 2.3156672908729 | erot = 2.03619058028115 | epot = -21.7265453183256 | etot = -17.3746874471716
-256000 ekin = 2.87223929491326 | erot = 2.61790933826623 | epot = -21.659332511914 | etot = -16.1691838787345
-257000 ekin = 2.85756762932927 | erot = 2.081746739162 | epot = -21.6161821054731 | etot = -16.6768677369818
-258000 ekin = 2.06111021157734 | erot = 2.32748664972428 | epot = -21.5132485706726 | etot = -17.124651709371
-259000 ekin = 2.23305784057759 | erot = 2.88843859953734 | epot = -21.5040039667854 | etot = -16.3825075266705
-260000 ekin = 2.49862397932476 | erot = 2.38336885848388 | epot = -21.488210637319 | etot = -16.6062177995103
-261000 ekin = 2.09280296934734 | erot = 2.39632540029207 | epot = -21.4325331777953 | etot = -16.9434048081559
-262000 ekin = 2.33576913564289 | erot = 2.67273419354396 | epot = -21.3832241450035 | etot = -16.3747208158166
-263000 ekin = 2.20536189489354 | erot = 2.71530627040564 | epot = -21.4329409070981 | etot = -16.5122727417989
-264000 ekin = 2.2858247573423 | erot = 2.76839346219664 | epot = -21.3931084431599 | etot = -16.338890223621
-265000 ekin = 1.70928536820409 | erot = 1.79395423442894 | epot = -21.2682341921474 | etot = -17.7649945895143
-266000 ekin = 2.48721735474525 | erot = 2.08745460533224 | epot = -21.1746995817337 | etot = -16.6000276216562
-267000 ekin = 2.69283567987774 | erot = 2.10301910407212 | epot = -21.1705161290062 | etot = -16.3746613450563
-268000 ekin = 3.00000233743719 | erot = 2.80954585635721 | epot = -21.164752112651 | etot = -15.3552039188566
-269000 ekin = 3.50713810468527 | erot = 2.35763817348001 | epot = -21.1537110688984 | etot = -15.2889347907331
-270000 ekin = 3.50686942248863 | erot = 1.86462765875889 | epot = -21.1925508822801 | etot = -15.8210538010326
-271000 ekin = 3.57026082273992 | erot = 2.08172467795386 | epot = -21.2775817182941 | etot = -15.6255962176003
-272000 ekin = 2.4484752533773 | erot = 3.08466485039761 | epot = -21.3619851902072 | etot = -15.8288450864323
-273000 ekin = 2.39748176307242 | erot = 3.13355050446718 | epot = -21.4386234252579 | etot = -15.9075911577183
-274000 ekin = 2.48208144431864 | erot = 2.00552494041966 | epot = -21.4476232953882 | etot = -16.9600169106499
-275000 ekin = 2.48721081149369 | erot = 3.05413598233601 | epot = -21.4713984309063 | etot = -15.9300516370766
-276000 ekin = 2.82709589676966 | erot = 2.88384306577856 | epot = -21.4434590118161 | etot = -15.7325200492679
-277000 ekin = 2.23479555963312 | erot = 2.20310851955638 | epot = -21.3883073251199 | etot = -16.9504032459304
-278000 ekin = 2.81418916407429 | erot = 3.24537052192614 | epot = -21.3155364074003 | etot = -15.2559767213999
-279000 ekin = 2.57366525203698 | erot = 1.81705578305927 | epot = -21.2862101233851 | etot = -16.8954890882888
-280000 ekin = 2.41063464320149 | erot = 1.76282693004731 | epot = -21.254962528096 | etot = -17.0815009548472
-281000 ekin = 2.58126226070486 | erot = 2.29258221702166 | epot = -21.306394928225 | etot = -16.4325504504985
-282000 ekin = 3.02016903398222 | erot = 2.43094523890342 | epot = -21.4340900724633 | etot = -15.9829757995777
-283000 ekin = 2.59269149790331 | erot = 2.11330689541034 | epot = -21.6296517079942 | etot = -16.9236533146805
-284000 ekin = 2.51704243107537 | erot = 3.13156683036761 | epot = -21.7452694753527 | etot = -16.0966602139097
-285000 ekin = 2.4236537221525 | erot = 1.77228258125504 | epot = -21.8557019037769 | etot = -17.6597656003694
-286000 ekin = 1.9446719552166 | erot = 2.0366097411672 | epot = -21.901435736722 | etot = -17.9201540403382
-287000 ekin = 2.56319670376172 | erot = 2.60867050510164 | epot = -21.90675099349 | etot = -16.7348837846266
-288000 ekin = 2.19574207425737 | erot = 1.69805542160022 | epot = -21.8143855675961 | etot = -17.9205880717385
-289000 ekin = 2.35326278833026 | erot = 1.65840109676147 | epot = -21.6976038565284 | etot = -17.6859399714367
-290000 ekin = 2.35194561775049 | erot = 1.99444238353746 | epot = -21.6551012116075 | etot = -17.3087132103195
-291000 ekin = 1.48585281531715 | erot = 2.66475825861553 | epot = -21.56036793472 | etot = -17.4097568607873
-292000 ekin = 2.10739944756451 | erot = 2.42809824662637 | epot = -21.4451596117638 | etot = -16.9096619175729
-293000 ekin = 2.11618090223715 | erot = 1.86694554151197 | epot = -21.3593625692767 | etot = -17.3762361255276
-294000 ekin = 2.06078090566331 | erot = 2.13941873359477 | epot = -21.232623310094 | etot = -17.032423670836
-295000 ekin = 2.11467178034793 | erot = 2.32673436675181 | epot = -21.1123588667461 | etot = -16.6709527196463
-296000 ekin = 1.53087058859332 | erot = 2.94008409149155 | epot = -21.2112197533847 | etot = -16.7402650732999
-297000 ekin = 2.52732986791198 | erot = 2.18380855337859 | epot = -21.1955190508786 | etot = -16.484380629588
-298000 ekin = 1.89033945823198 | erot = 2.02521913176 | epot = -21.2593750718295 | etot = -17.3438164818375
-299000 ekin = 1.87142873048437 | erot = 1.66404563221549 | epot = -21.2919162310488 | etot = -17.7564418683489
-300000 ekin = 2.23872615546787 | erot = 1.50807257618897 | epot = -21.3339204593826 | etot = -17.5871217277257
-301000 ekin = 1.99965506724557 | erot = 2.00145094516844 | epot = -21.4707589194324 | etot = -17.4696529070184
-302000 ekin = 1.76370349732521 | erot = 2.23787708901489 | epot = -21.5675275978257 | etot = -17.5659470114856
-303000 ekin = 2.69610887251788 | erot = 1.69957221429741 | epot = -21.5563765448092 | etot = -17.1606954579939
-304000 ekin = 2.55447143501921 | erot = 2.0206081309035 | epot = -21.5692327321341 | etot = -16.9941531662114
-305000 ekin = 2.38230604232717 | erot = 2.31489374428113 | epot = -21.5335950166329 | etot = -16.8363952300246
-306000 ekin = 2.07785475765118 | erot = 2.4523066068597 | epot = -21.4550895345846 | etot = -16.9249281700737
-307000 ekin = 3.17130424567277 | erot = 3.29574614566805 | epot = -21.4151535289882 | etot = -14.9481031376474
-308000 ekin = 3.40959217051674 | erot = 2.68389483402973 | epot = -21.4778643688409 | etot = -15.3843773642944
-309000 ekin = 2.36068264180092 | erot = 2.91715332823342 | epot = -21.5794336507741 | etot = -16.3015976807397
-310000 ekin = 2.4995235722922 | erot = 2.36028950896138 | epot = -21.5982142524176 | etot = -16.738401171164
-311000 ekin = 2.53288726180906 | erot = 2.29596940545853 | epot = -21.6418553661546 | etot = -16.8129986988871
-312000 ekin = 2.05123272208704 | erot = 2.92023923411837 | epot = -21.7377547517075 | etot = -16.7662827955021
-313000 ekin = 1.80834719374888 | erot = 2.29357283142129 | epot = -21.7993116362532 | etot = -17.697391611083
-314000 ekin = 2.30684015099018 | erot = 2.20859462712274 | epot = -21.8029398081388 | etot = -17.2875050300258
-315000 ekin = 1.86413924486173 | erot = 2.14748794238474 | epot = -21.8550418960799 | etot = -17.8434147088334
-316000 ekin = 2.20558056533517 | erot = 3.03447287931583 | epot = -21.8868412075708 | etot = -16.6467877629198
-317000 ekin = 2.4782093112548 | erot = 3.56870099099488 | epot = -21.9902146748518 | etot = -15.9433043726021
-318000 ekin = 2.3658234380168 | erot = 3.01887804681554 | epot = -22.1178732891163 | etot = -16.7331718042839
-319000 ekin = 2.40464629760757 | erot = 3.15910789488742 | epot = -22.2289401281564 | etot = -16.6651859356614
-320000 ekin = 1.80206494109346 | erot = 2.83527990295434 | epot = -22.3120263401861 | etot = -17.6746814961383
-321000 ekin = 2.91146951948762 | erot = 2.25772268449839 | epot = -22.3029455835946 | etot = -17.1337533796086
-322000 ekin = 2.8226351296685 | erot = 2.67950826833978 | epot = -22.3041650189947 | etot = -16.8020216209864
-323000 ekin = 2.067323568424 | erot = 2.31975284775299 | epot = -22.3338840353559 | etot = -17.9468076191789
-324000 ekin = 2.6012747278288 | erot = 2.58351861537748 | epot = -22.3215168526944 | etot = -17.1367235094881
-325000 ekin = 3.45560055552843 | erot = 2.50162515355503 | epot = -22.1825527777624 | etot = -16.225327068679
-326000 ekin = 3.51422890604519 | erot = 2.84426061018009 | epot = -22.0201095272525 | etot = -15.6616200110272
-327000 ekin = 2.63551490316293 | erot = 2.20570805472231 | epot = -21.9384479867006 | etot = -17.0972250288154
-328000 ekin = 1.8043914440792 | erot = 2.37599512200968 | epot = -21.8619803976419 | etot = -17.681593831553
-329000 ekin = 2.15766181563134 | erot = 2.45286496267963 | epot = -21.8518523862112 | etot = -17.2413256079002
-330000 ekin = 1.8483425992464 | erot = 2.03367429366602 | epot = -21.7684095252419 | etot = -17.8863926323295
-331000 ekin = 2.3531484336258 | erot = 1.80165819621477 | epot = -21.7197009414848 | etot = -17.5648943116443
-332000 ekin = 1.67855936307207 | erot = 2.53341219651313 | epot = -21.7336434355881 | etot = -17.5216718760029
-333000 ekin = 1.60376334688456 | erot = 2.14058675025446 | epot = -21.835637958395 | etot = -18.091287861256
-334000 ekin = 2.26551990081779 | erot = 2.62486254825419 | epot = -21.879497107847 | etot = -16.989114658775
-335000 ekin = 2.91208137486082 | erot = 3.1105287045201 | epot = -21.9161692767172 | etot = -15.8935591973362
-336000 ekin = 2.73132973682385 | erot = 2.56213100489406 | epot = -21.8312488568505 | etot = -16.5377881151326
-337000 ekin = 3.15411918141902 | erot = 3.87512819831196 | epot = -21.9061152574783 | etot = -14.8768678777473
-338000 ekin = 2.33141760424507 | erot = 2.1321194508968 | epot = -21.9137461112381 | etot = -17.4502090560962
-339000 ekin = 1.71915361945719 | erot = 2.31270220754043 | epot = -21.904207477372 | etot = -17.8723516503744
-340000 ekin = 1.62199393011805 | erot = 3.16990972384469 | epot = -21.8898233676232 | etot = -17.0979197136605
-341000 ekin = 1.71588704296646 | erot = 3.17642860992461 | epot = -21.834555812815 | etot = -16.9422401599239
-342000 ekin = 1.82178091247658 | erot = 2.58875985611026 | epot = -21.7161502950573 | etot = -17.3056095264705
-343000 ekin = 3.08559255942693 | erot = 2.94813449265469 | epot = -21.7030445300997 | etot = -15.6693174780181
-344000 ekin = 2.95985387154985 | erot = 3.11547515850353 | epot = -21.6815483295521 | etot = -15.6062192994987
-345000 ekin = 2.33428072266865 | erot = 2.88044431283022 | epot = -21.6567075042344 | etot = -16.4419824687355
-346000 ekin = 2.02077664062698 | erot = 3.45936833964703 | epot = -21.5877268821218 | etot = -16.1075819018478
-347000 ekin = 2.34924784800441 | erot = 1.93056350805623 | epot = -21.4896151766055 | etot = -17.2098038205449
-348000 ekin = 2.79839267202794 | erot = 2.79408776517964 | epot = -21.4682057474678 | etot = -15.8757253102603
-349000 ekin = 2.33820470114614 | erot = 3.1296631867051 | epot = -21.5603039389199 | etot = -16.0924360510686
-350000 ekin = 2.22383234890832 | erot = 2.38886870388012 | epot = -21.5375784703118 | etot = -16.9248774175233
-351000 ekin = 2.33329735253339 | erot = 2.84447430695178 | epot = -21.5078106306152 | etot = -16.3300389711301
-352000 ekin = 2.74923373919408 | erot = 2.76796181793624 | epot = -21.5537134920816 | etot = -16.0365179349513
-353000 ekin = 1.76111836153717 | erot = 2.12255592617519 | epot = -21.5037017999956 | etot = -17.6200275122832
-354000 ekin = 2.29967358188085 | erot = 2.37615363620184 | epot = -21.5592579778191 | etot = -16.8834307597364
-355000 ekin = 2.32956787601564 | erot = 2.41406261152026 | epot = -21.5311925684017 | etot = -16.7875620808658
-356000 ekin = 2.99536507165417 | erot = 3.01337867890171 | epot = -21.4612138261641 | etot = -15.4524700756082
-357000 ekin = 1.79487551861703 | erot = 2.14781775756833 | epot = -21.4425100027869 | etot = -17.4998167266016
-358000 ekin = 2.06856992699964 | erot = 1.9158505155371 | epot = -21.4597512525558 | etot = -17.475330810019
-359000 ekin = 2.03457633089973 | erot = 2.13725650388115 | epot = -21.434584367242 | etot = -17.2627515324611
-360000 ekin = 2.64289898809605 | erot = 2.45722294398597 | epot = -21.3798303659973 | etot = -16.2797084339153
-361000 ekin = 2.44681633772951 | erot = 2.40323525392196 | epot = -21.4535746870958 | etot = -16.6035230954443
-362000 ekin = 2.27284400709389 | erot = 2.04866562998476 | epot = -21.4444048899962 | etot = -17.1228952529175
-363000 ekin = 3.23945885057605 | erot = 1.79247859381386 | epot = -21.4992698914106 | etot = -16.4673324470207
-364000 ekin = 3.01124200487831 | erot = 2.1649586732171 | epot = -21.5330648567406 | etot = -16.3568641786452
-365000 ekin = 2.51472285580868 | erot = 2.29864111879033 | epot = -21.6252096459669 | etot = -16.8118456713679
-366000 ekin = 2.59356655410023 | erot = 2.21031948632572 | epot = -21.6397726115724 | etot = -16.8358865711464
-367000 ekin = 2.23422490605625 | erot = 1.85375489374335 | epot = -21.7036464131407 | etot = -17.6156666133411
-368000 ekin = 2.47747707853681 | erot = 2.36511710555107 | epot = -21.7442459693683 | etot = -16.9016517852804
-369000 ekin = 2.03854183495619 | erot = 2.80790943599038 | epot = -21.829546112742 | etot = -16.9830948417954
-370000 ekin = 2.08495509326204 | erot = 2.15717784784085 | epot = -21.8579547558589 | etot = -17.615821814756
-371000 ekin = 2.1649158804987 | erot = 2.10731342711638 | epot = -21.750730287247 | etot = -17.4785009796319
-372000 ekin = 1.83416420958724 | erot = 1.90082367490456 | epot = -21.678422472552 | etot = -17.9434345880602
-373000 ekin = 1.97176482573297 | erot = 1.77796007890949 | epot = -21.6393712386779 | etot = -17.8896463340354
-374000 ekin = 2.89940710658304 | erot = 1.91194262525379 | epot = -21.5337545453636 | etot = -16.7224048135268
-375000 ekin = 2.32339676163341 | erot = 1.92362318361283 | epot = -21.4217091025191 | etot = -17.1746891572729
-376000 ekin = 2.59047552311153 | erot = 2.32394149083979 | epot = -21.4139727856535 | etot = -16.4995557717022
-377000 ekin = 2.24598863840517 | erot = 1.65770205797294 | epot = -21.3405339068233 | etot = -17.4368432104452
-378000 ekin = 2.38351514056703 | erot = 2.54156262207209 | epot = -21.312238058745 | etot = -16.3871602961058
-379000 ekin = 2.08457212928957 | erot = 2.11819645676888 | epot = -21.2663127721438 | etot = -17.0635441860853
-380000 ekin = 2.62168026009058 | erot = 2.36576073073355 | epot = -21.2469701231192 | etot = -16.2595291322951
-381000 ekin = 2.42554871977308 | erot = 2.21588725182519 | epot = -21.2594018196932 | etot = -16.6179658480949
-382000 ekin = 2.04454090532124 | erot = 3.35199327879852 | epot = -21.3507561156205 | etot = -15.9542219315007
-383000 ekin = 2.57756769789844 | erot = 1.58356833947094 | epot = -21.4206473136968 | etot = -17.2595112763274
-384000 ekin = 2.32411392435713 | erot = 2.07034159075994 | epot = -21.4254017003271 | etot = -17.0309461852101
-385000 ekin = 1.93815279071873 | erot = 3.2997037447625 | epot = -21.4993838182002 | etot = -16.261527282719
-386000 ekin = 2.10645704249443 | erot = 2.94380940917573 | epot = -21.5050572923383 | etot = -16.4547908406682
-387000 ekin = 2.28625118399722 | erot = 2.404880226949 | epot = -21.4350466670763 | etot = -16.7439152561301
-388000 ekin = 2.84183807689895 | erot = 2.72440789072403 | epot = -21.4487672968481 | etot = -15.8825213292251
-389000 ekin = 3.39750799106374 | erot = 3.08194517695387 | epot = -21.6559630447604 | etot = -15.1765098767428
-390000 ekin = 2.82211920760116 | erot = 2.04880343622588 | epot = -21.7229608878359 | etot = -16.8520382440089
-391000 ekin = 2.25113345866117 | erot = 2.45876014532078 | epot = -21.7793475672489 | etot = -17.0694539632669
-392000 ekin = 2.67779739921769 | erot = 2.75278604715789 | epot = -21.9200377033299 | etot = -16.4894542569543
-393000 ekin = 2.07336639249413 | erot = 1.66102921524043 | epot = -22.0500496423094 | etot = -18.3156540345749
-394000 ekin = 2.1138614951422 | erot = 2.40654905841557 | epot = -22.0647062581753 | etot = -17.5442957046175
-395000 ekin = 2.46967791557608 | erot = 2.46187607744979 | epot = -22.0113006362932 | etot = -17.0797466432673
-396000 ekin = 3.17858061422169 | erot = 1.60030928107609 | epot = -21.9570022338793 | etot = -17.1781123385815
-397000 ekin = 2.37483507726777 | erot = 2.17387816921976 | epot = -21.8769234701935 | etot = -17.328210223706
-398000 ekin = 2.29815779154462 | erot = 2.20148627030488 | epot = -21.829364101453 | etot = -17.3297200396035
-399000 ekin = 2.66620669497936 | erot = 2.78316441348842 | epot = -21.7420307764658 | etot = -16.292659667998
-400000 ekin = 1.8196142363994 | erot = 2.77573291920479 | epot = -21.7225828560708 | etot = -17.1272357004667
-401000 ekin = 2.39347596566752 | erot = 3.11237720134101 | epot = -21.7632198127752 | etot = -16.2573666457667
-402000 ekin = 4.0137909252526 | erot = 3.58756310879364 | epot = -21.6952307126457 | etot = -14.0938766785994
-403000 ekin = 3.6423872335827 | erot = 3.44210139074533 | epot = -21.6932224157204 | etot = -14.6087337913923
-404000 ekin = 2.52116102522202 | erot = 2.99286839639892 | epot = -21.7395466120139 | etot = -16.225517190393
-405000 ekin = 2.80514548558626 | erot = 3.0980722844015 | epot = -21.8096811205532 | etot = -15.9064633505654
-406000 ekin = 2.32696376764903 | erot = 2.03572639782902 | epot = -21.9111381639249 | etot = -17.5484479984469
-407000 ekin = 2.33504128016395 | erot = 1.91320949168965 | epot = -21.9359478399848 | etot = -17.6876970681312
-408000 ekin = 1.90942025822265 | erot = 2.20375631379573 | epot = -21.9849314014528 | etot = -17.8717548294345
-409000 ekin = 1.98818542800297 | erot = 1.95540808206523 | epot = -22.0378349759701 | etot = -18.0942414659019
-410000 ekin = 1.59823476401333 | erot = 1.9127296785249 | epot = -22.0830507565097 | etot = -18.5720863139715
-411000 ekin = 1.87320182179615 | erot = 2.46575148951075 | epot = -22.1911106440468 | etot = -17.8521573327399
-412000 ekin = 2.51909186028136 | erot = 2.65534868642724 | epot = -22.2816800676061 | etot = -17.1072395208975
-413000 ekin = 2.80929435327117 | erot = 3.19888285052217 | epot = -22.1907679968742 | etot = -16.1825907930808
-414000 ekin = 2.79014519733558 | erot = 2.72515195410934 | epot = -22.144863024243 | etot = -16.6295658727981
-415000 ekin = 2.46789019087319 | erot = 2.24891720770209 | epot = -22.1977268949426 | etot = -17.4809194963673
-416000 ekin = 3.30766536008866 | erot = 1.55878918639506 | epot = -22.169487821356 | etot = -17.3030332748722
-417000 ekin = 3.95074944679108 | erot = 2.44780201516575 | epot = -22.1018895242095 | etot = -15.7033380622527
-418000 ekin = 2.77340936693415 | erot = 2.68993840817535 | epot = -21.9773275627671 | etot = -16.5139797876576
-419000 ekin = 2.38275203991916 | erot = 2.97769109273477 | epot = -21.9010102007429 | etot = -16.540567068089
-420000 ekin = 1.80397709765343 | erot = 1.82715488758969 | epot = -21.8849019003166 | etot = -18.2537699150735
-421000 ekin = 1.35294173647285 | erot = 1.77463275951321 | epot = -21.8324727162455 | etot = -18.7048982202595
-422000 ekin = 1.39101035408781 | erot = 2.74626781088313 | epot = -21.8922044238521 | etot = -17.7549262588812
-423000 ekin = 1.58313118355036 | erot = 3.07988587276089 | epot = -21.9303489156376 | etot = -17.2673318593264
-424000 ekin = 2.38308976422852 | erot = 2.0290563283423 | epot = -22.0003513420112 | etot = -17.5882052494404
-425000 ekin = 2.32292982636641 | erot = 2.54472792699356 | epot = -22.0461884305753 | etot = -17.1785306772154
-426000 ekin = 2.07274921207621 | erot = 3.12068562025982 | epot = -21.9899604929779 | etot = -16.7965256606419
-427000 ekin = 2.16499158921497 | erot = 2.43609860560846 | epot = -21.883756502818 | etot = -17.2826663079946
-428000 ekin = 1.81001230881453 | erot = 1.65184910311941 | epot = -21.8651168729134 | etot = -18.4032554609795
-429000 ekin = 1.67080799563552 | erot = 2.5582900403394 | epot = -21.8232038220611 | etot = -17.5941057860861
-430000 ekin = 2.68658781224626 | erot = 2.85919253371561 | epot = -21.8545360487503 | etot = -16.3087557027885
-431000 ekin = 2.77334901985547 | erot = 1.57746917070685 | epot = -21.8360353910944 | etot = -17.485217200532
-432000 ekin = 2.50244674166433 | erot = 1.60779258881598 | epot = -21.7381087453319 | etot = -17.6278694148516
-433000 ekin = 1.85649371322471 | erot = 2.49173358917941 | epot = -21.7919912827364 | etot = -17.4437639803323
-434000 ekin = 2.89302367450633 | erot = 2.79890045602689 | epot = -21.923157505168 | etot = -16.2312333746348
-435000 ekin = 3.67647442700573 | erot = 1.38588132381276 | epot = -22.1019777057281 | etot = -17.0396219549096
-436000 ekin = 3.05510329104704 | erot = 2.00142902882894 | epot = -22.1034257027066 | etot = -17.0468933828306
-437000 ekin = 3.2334117289381 | erot = 1.78346855436479 | epot = -22.113702088725 | etot = -17.0968218054222
-438000 ekin = 2.86378458795302 | erot = 1.84588842157478 | epot = -22.072414124752 | etot = -17.3627411152242
-439000 ekin = 2.41407153953135 | erot = 2.70066632790347 | epot = -22.0535011599236 | etot = -16.9387632924888
-440000 ekin = 2.22110309163133 | erot = 3.01674685818989 | epot = -22.0773629228072 | etot = -16.8395129729859
-441000 ekin = 2.8952003347941 | erot = 2.87911130379515 | epot = -22.209849236351 | etot = -16.4355375977618
-442000 ekin = 2.05598301233623 | erot = 1.73562369066665 | epot = -22.2689079268812 | etot = -18.4773012238783
-443000 ekin = 1.86650631344267 | erot = 2.0081617804031 | epot = -22.3072964279924 | etot = -18.4326283341466
-444000 ekin = 2.06088560705618 | erot = 2.15265011198711 | epot = -22.3186686701218 | etot = -18.1051329510785
-445000 ekin = 2.10029110633058 | erot = 2.28003314051319 | epot = -22.3739249314238 | etot = -17.99360068458
-446000 ekin = 2.42121462246176 | erot = 2.85365097104761 | epot = -22.4030820729313 | etot = -17.1282164794219
-447000 ekin = 2.19905370994783 | erot = 2.98216231903377 | epot = -22.4760062523441 | etot = -17.2947902233625
-448000 ekin = 2.35344530580997 | erot = 2.94496431571714 | epot = -22.4927466941726 | etot = -17.1943370726455
-449000 ekin = 2.39032460069844 | erot = 2.92889137252359 | epot = -22.5027878081879 | etot = -17.1835718349658
-450000 ekin = 1.87543018481826 | erot = 1.69603328668916 | epot = -22.4562462785528 | etot = -18.8847828070454
-451000 ekin = 2.01850498861612 | erot = 1.92812989993405 | epot = -22.4817672986218 | etot = -18.5351324100716
-452000 ekin = 1.36652609658347 | erot = 1.87105620810406 | epot = -22.4501755877893 | etot = -19.2125932831018
-453000 ekin = 2.0599225820261 | erot = 2.56027964608565 | epot = -22.2765869721545 | etot = -17.6563847440428
-454000 ekin = 1.47421749728914 | erot = 2.19120144206327 | epot = -22.1381671023588 | etot = -18.4727481630064
-455000 ekin = 1.65550022307771 | erot = 2.72165814308169 | epot = -21.9904394751434 | etot = -17.613281108984
-456000 ekin = 2.34827062603187 | erot = 2.00722438151076 | epot = -21.9105114729145 | etot = -17.5550164653719
-457000 ekin = 2.01338249991754 | erot = 2.37170378033694 | epot = -21.8819790372449 | etot = -17.4968927569905
-458000 ekin = 1.72815421955305 | erot = 2.26329746701053 | epot = -21.9116044050661 | etot = -17.9201527185025
-459000 ekin = 2.48347398227003 | erot = 2.3237619692994 | epot = -21.9949404038569 | etot = -17.1877044522874
-460000 ekin = 2.18770854699575 | erot = 2.0008166291832 | epot = -21.9585322440376 | etot = -17.7700070678586
-461000 ekin = 2.27716435663744 | erot = 2.90195656269069 | epot = -21.887768217766 | etot = -16.7086472984378
-462000 ekin = 2.61244889701714 | erot = 1.79757533309513 | epot = -21.9143949779913 | etot = -17.504370747879
-463000 ekin = 2.55684814656524 | erot = 3.31200610027657 | epot = -21.8497749242034 | etot = -15.9809206773616
-464000 ekin = 2.15312235839157 | erot = 2.38947690136821 | epot = -21.7825241097984 | etot = -17.2399248500386
-465000 ekin = 2.5257577253008 | erot = 3.61331808321477 | epot = -21.70727052519 | etot = -15.5681947166744
-466000 ekin = 1.97943618964772 | erot = 2.8868852833762 | epot = -21.7222514097775 | etot = -16.8559299367535
-467000 ekin = 1.62882257493983 | erot = 2.60892282315519 | epot = -21.8080861041928 | etot = -17.5703407060978
-468000 ekin = 1.09823854644375 | erot = 3.35073251937297 | epot = -21.852381101233 | etot = -17.4034100354163
-469000 ekin = 1.70229597385131 | erot = 2.75889840726388 | epot = -21.8665756757502 | etot = -17.4053812946351
-470000 ekin = 1.85844768422772 | erot = 2.87065462176252 | epot = -21.9036130079377 | etot = -17.1745107019474
-471000 ekin = 2.74399539924327 | erot = 2.3494335495508 | epot = -21.954398971724 | etot = -16.8609700229299
-472000 ekin = 2.7182617922689 | erot = 2.13581917182001 | epot = -22.0449294707038 | etot = -17.1908485066149
-473000 ekin = 2.29380642077303 | erot = 2.07595163501545 | epot = -22.0706135180041 | etot = -17.7008554622156
-474000 ekin = 2.22690782122655 | erot = 2.16470599013947 | epot = -22.0704871162387 | etot = -17.6788733048726
-475000 ekin = 2.49786795333289 | erot = 2.09510196885222 | epot = -22.0509742163569 | etot = -17.4580042941718
-476000 ekin = 2.20264299239668 | erot = 1.76757923556401 | epot = -21.9427521555982 | etot = -17.9725299276376
-477000 ekin = 2.45872237399503 | erot = 2.38426997478538 | epot = -21.9051474088983 | etot = -17.0621550601179
-478000 ekin = 1.8990596403089 | erot = 2.04864356713722 | epot = -21.9114508304737 | etot = -17.9637476230276
-479000 ekin = 2.27133902137491 | erot = 3.08755197682257 | epot = -21.8872829373266 | etot = -16.5283919391291
-480000 ekin = 1.67015605151468 | erot = 2.76560365045836 | epot = -21.8968158425889 | etot = -17.4610561406159
-481000 ekin = 1.81882995680353 | erot = 2.94136105971067 | epot = -21.8571304925408 | etot = -17.0969394760266
-482000 ekin = 2.15305069632652 | erot = 2.07327897823919 | epot = -21.8152992914386 | etot = -17.5889696168728
-483000 ekin = 1.50004535981758 | erot = 1.99364343935403 | epot = -21.7843644990947 | etot = -18.2906756999231
-484000 ekin = 1.85234844255529 | erot = 2.34000231202781 | epot = -21.8614293841666 | etot = -17.6690786295835
-485000 ekin = 1.64682178328831 | erot = 2.50437862576679 | epot = -21.8969405008956 | etot = -17.7457400918405
-486000 ekin = 1.86104257115938 | erot = 2.15995925522772 | epot = -21.8879397421696 | etot = -17.8669379157825
-487000 ekin = 2.34639026339217 | erot = 3.11622773972822 | epot = -21.9707194220383 | etot = -16.5081014189179
-488000 ekin = 2.27484994031488 | erot = 3.28147617368226 | epot = -21.9426475486812 | etot = -16.3863214346841
-489000 ekin = 2.38811933287365 | erot = 2.56070014238266 | epot = -21.860086116809 | etot = -16.9112666415526
-490000 ekin = 2.12976254880773 | erot = 3.54525746010285 | epot = -21.7617637919249 | etot = -16.0867437830143
-491000 ekin = 2.20850764560417 | erot = 2.48919239454316 | epot = -21.6468680069132 | etot = -16.9491679667659
-492000 ekin = 2.43957739853024 | erot = 2.76323186690379 | epot = -21.6230951653169 | etot = -16.4202858998828
-493000 ekin = 1.79391622496105 | erot = 2.29052518470038 | epot = -21.6945975278841 | etot = -17.6101561182227
-494000 ekin = 2.11542949642227 | erot = 3.0131386587248 | epot = -21.763700447204 | etot = -16.6351322920569
-495000 ekin = 2.1568591957283 | erot = 2.49005677705244 | epot = -21.8783556810054 | etot = -17.2314397082246
-496000 ekin = 2.06037552826019 | erot = 2.60698629104701 | epot = -21.9276220332962 | etot = -17.260260213989
-497000 ekin = 2.52228141248763 | erot = 1.71013019276801 | epot = -21.8769629373864 | etot = -17.6445513321308
-498000 ekin = 2.1539450080541 | erot = 1.78777085700021 | epot = -21.8243748366057 | etot = -17.8826589715514
-499000 ekin = 3.01296343053107 | erot = 1.73934813146709 | epot = -21.839263268044 | etot = -17.0869517060458
-500000 ekin = 2.76642119718551 | erot = 2.50182215373005 | epot = -21.830671988603 | etot = -16.5624286376875
-501000 ekin = 2.69367571720338 | erot = 2.99042817784737 | epot = -21.7039103667138 | etot = -16.0198064716631
-502000 ekin = 1.91666556639458 | erot = 3.89815239299715 | epot = -21.5845300715443 | etot = -15.7697121121526
-503000 ekin = 1.80513448090425 | erot = 2.94463129244924 | epot = -21.408846856306 | etot = -16.6590810829525
-504000 ekin = 1.70082883689617 | erot = 3.04312463877849 | epot = -21.3315058298564 | etot = -16.5875523541817
-505000 ekin = 2.75953000022913 | erot = 2.14635942194521 | epot = -21.3525103549444 | etot = -16.4466209327701
-506000 ekin = 2.29728093923375 | erot = 2.04403144683578 | epot = -21.3794572010067 | etot = -17.0381448149372
-507000 ekin = 3.17636857959624 | erot = 2.42164349794528 | epot = -21.4731108320935 | etot = -15.875098754552
-508000 ekin = 2.53590109429522 | erot = 2.52790695399207 | epot = -21.6300410847597 | etot = -16.5662330364724
-509000 ekin = 2.12748393236721 | erot = 2.83071060777934 | epot = -21.7781347526393 | etot = -16.8199402124928
-510000 ekin = 2.16138023827908 | erot = 1.44739524871433 | epot = -21.8661383228762 | etot = -18.2573628358828
-511000 ekin = 2.5432337386743 | erot = 2.77108674378181 | epot = -21.9670096484362 | etot = -16.6526891659801
-512000 ekin = 2.32820226144234 | erot = 2.80424931634042 | epot = -22.0177071813426 | etot = -16.8852556035598
-513000 ekin = 2.47700215188742 | erot = 2.17127792631491 | epot = -22.0110285387344 | etot = -17.362748460532
-514000 ekin = 2.76651136580705 | erot = 2.55680467976048 | epot = -22.0909970005814 | etot = -16.7676809550139
-515000 ekin = 2.52023319653878 | erot = 1.82499891391155 | epot = -22.1712715169566 | etot = -17.8260394065063
-516000 ekin = 2.81741012640847 | erot = 2.22255273815334 | epot = -22.2621950124767 | etot = -17.2222321479149
-517000 ekin = 2.03287831599843 | erot = 2.04932227860396 | epot = -22.2794486174447 | etot = -18.1972480228424
-518000 ekin = 2.18753527424292 | erot = 2.76011341951325 | epot = -22.2667176836094 | etot = -17.3190689898532
-519000 ekin = 2.23127004412532 | erot = 2.23036422155451 | epot = -22.3641437250362 | etot = -17.9025094593563
-520000 ekin = 1.88835704965194 | erot = 2.20137678015022 | epot = -22.4547788180202 | etot = -18.365044988218
-521000 ekin = 2.57911594310158 | erot = 1.87216207270883 | epot = -22.6071563154982 | etot = -18.1558782996878
-522000 ekin = 3.47551915105823 | erot = 1.7762374523623 | epot = -22.6852629490162 | etot = -17.4335063455957
-523000 ekin = 2.84545293485784 | erot = 2.47507537559666 | epot = -22.727728352182 | etot = -17.4072000417275
-524000 ekin = 2.40278895519472 | erot = 2.37529684497555 | epot = -22.6643160930412 | etot = -17.8862302928709
-525000 ekin = 1.5950703357501 | erot = 2.61508341973267 | epot = -22.5633164974796 | etot = -18.3531627419969
-526000 ekin = 1.67007684014044 | erot = 1.59545284095806 | epot = -22.5113199784161 | etot = -19.2457902973176
-527000 ekin = 2.19667533945248 | erot = 1.93330231246751 | epot = -22.4181345854018 | etot = -18.2881569334818
-528000 ekin = 2.6386695788743 | erot = 2.84200507572114 | epot = -22.4271496272375 | etot = -16.9464749726421
-529000 ekin = 2.71685924097596 | erot = 3.01195511036349 | epot = -22.4607209136928 | etot = -16.7319065623534
-530000 ekin = 2.59646038482582 | erot = 2.13176928192349 | epot = -22.3209630404852 | etot = -17.5927333737359
-531000 ekin = 2.96818211550215 | erot = 2.3583690601903 | epot = -22.2240561584029 | etot = -16.8975049827104
-532000 ekin = 2.54400448114086 | erot = 2.3226642368829 | epot = -22.2383323718679 | etot = -17.3716636538441
-533000 ekin = 2.47235456553947 | erot = 2.96337386592411 | epot = -22.2434312615742 | etot = -16.8077028301106
-534000 ekin = 2.104894788263 | erot = 2.0389464069744 | epot = -22.2624131617689 | etot = -18.1185719665315
-535000 ekin = 3.76811893478762 | erot = 2.64694643296528 | epot = -22.2342741399369 | etot = -15.819208772184
-536000 ekin = 2.78932048770647 | erot = 1.95046774407585 | epot = -22.1710588414063 | etot = -17.4312706096239
-537000 ekin = 2.84547413963847 | erot = 2.6235440651257 | epot = -22.0792539675812 | etot = -16.6102357628171
-538000 ekin = 2.67615418297319 | erot = 2.08962546790894 | epot = -21.9560559397442 | etot = -17.1902762888621
-539000 ekin = 2.73041224389434 | erot = 2.35761678189143 | epot = -22.0360310245606 | etot = -16.9480019987748
-540000 ekin = 2.45513520817503 | erot = 2.49807124796168 | epot = -22.1997448500024 | etot = -17.2465383938656
-541000 ekin = 3.48268229748521 | erot = 2.77797330372247 | epot = -22.2939060084685 | etot = -16.0332504072608
-542000 ekin = 2.48960436886327 | erot = 2.87332479229811 | epot = -22.3004887690915 | etot = -16.9375596079301
-543000 ekin = 2.34699181381528 | erot = 2.86167842257192 | epot = -22.3027783678197 | etot = -17.0941081314325
-544000 ekin = 2.22918134297117 | erot = 1.46827924617161 | epot = -22.2757921511235 | etot = -18.5783315619807
-545000 ekin = 2.45393652663684 | erot = 2.14178562937396 | epot = -22.2696521197313 | etot = -17.6739299637205
-546000 ekin = 1.98434977645848 | erot = 2.2414409311316 | epot = -22.232171992891 | etot = -18.0063812853009
-547000 ekin = 2.5623035019647 | erot = 1.89574625912019 | epot = -22.2013923967025 | etot = -17.7433426356176
-548000 ekin = 1.72907614338158 | erot = 1.64127030305736 | epot = -22.1897325934373 | etot = -18.8193861469984
-549000 ekin = 1.95696682165778 | erot = 2.6453998894305 | epot = -22.3281210018679 | etot = -17.7257542907796
-550000 ekin = 1.80672944936439 | erot = 1.58554489058936 | epot = -22.4379557312283 | etot = -19.0456813912745
-551000 ekin = 2.19785864069662 | erot = 2.26344341600384 | epot = -22.4944444264338 | etot = -18.0331423697333
-552000 ekin = 2.07444252867401 | erot = 2.49246441473271 | epot = -22.5313734934249 | etot = -17.9644665500182
-553000 ekin = 2.94841939583914 | erot = 2.12309786300738 | epot = -22.5870982488507 | etot = -17.5155809900042
-554000 ekin = 2.86687820100223 | erot = 1.94287298381727 | epot = -22.755332978123 | etot = -17.9455817933035
-555000 ekin = 2.43102414091851 | erot = 2.28708167460998 | epot = -22.8409516497234 | etot = -18.1228458341949
-556000 ekin = 2.31020008885682 | erot = 2.55815314755914 | epot = -22.8777743355339 | etot = -18.0094210991179
-557000 ekin = 2.81359485404958 | erot = 1.42586137655668 | epot = -22.93912738 | etot = -18.6996711493937
-558000 ekin = 2.79709708533549 | erot = 1.99545051650403 | epot = -22.9823826800611 | etot = -18.1898350782216
-559000 ekin = 3.34842854089642 | erot = 2.30939572175804 | epot = -23.0558646505447 | etot = -17.3980403878903
-560000 ekin = 3.12583165184862 | erot = 2.33613566970362 | epot = -23.0537007225862 | etot = -17.591733401034
-561000 ekin = 2.91276096736789 | erot = 2.07459481236914 | epot = -22.9822607654341 | etot = -17.994904985697
-562000 ekin = 3.33017095598493 | erot = 2.52215992853225 | epot = -22.8889363116258 | etot = -17.0366054271086
-563000 ekin = 2.70200701416854 | erot = 1.64770113379201 | epot = -22.8712722594835 | etot = -18.521564111523
-564000 ekin = 2.82953631474814 | erot = 2.52900560163794 | epot = -22.8387855460795 | etot = -17.4802436296934
-565000 ekin = 2.6799988891771 | erot = 2.05091800967452 | epot = -22.7937507048715 | etot = -18.0628338060199
-566000 ekin = 2.32986557500305 | erot = 2.16379904557211 | epot = -22.8028233873669 | etot = -18.3091587667918
-567000 ekin = 1.92319601586312 | erot = 2.83258522428556 | epot = -22.7588270107034 | etot = -18.0030457705547
-568000 ekin = 2.1767237164987 | erot = 2.23391201707385 | epot = -22.7857243432792 | etot = -18.3750886097067
-569000 ekin = 2.44197408396629 | erot = 2.65159536305571 | epot = -22.7197314796375 | etot = -17.6261620326155
-570000 ekin = 2.4317740620905 | erot = 1.89764945519459 | epot = -22.6963472615905 | etot = -18.3669237443054
-571000 ekin = 2.86160521289846 | erot = 2.96804382024775 | epot = -22.6961835038032 | etot = -16.866534470657
-572000 ekin = 1.92662919536386 | erot = 3.79135909534691 | epot = -22.6587081618988 | etot = -16.9407198711881
-573000 ekin = 2.40137439242945 | erot = 2.29982613356341 | epot = -22.6365074046859 | etot = -17.9353068786931
-574000 ekin = 1.68882589350908 | erot = 2.32097404492489 | epot = -22.6783832960446 | etot = -18.6685833576106
-575000 ekin = 1.85490665091732 | erot = 1.85640808911424 | epot = -22.7444448136904 | etot = -19.0331300736589
-576000 ekin = 3.24775679594035 | erot = 2.95569268214308 | epot = -22.6991990620438 | etot = -16.4957495839604
-577000 ekin = 2.89423151645282 | erot = 2.87486712706735 | epot = -22.6284365608021 | etot = -16.8593379172819
-578000 ekin = 2.40460916677569 | erot = 2.78216711024699 | epot = -22.4348874817266 | etot = -17.2481112047039
-579000 ekin = 2.40580528046575 | erot = 1.99557814482531 | epot = -22.2889136736671 | etot = -17.887530248376
-580000 ekin = 2.69817090358905 | erot = 1.94741864170503 | epot = -22.1754486864787 | etot = -17.5298591411846
-581000 ekin = 2.06309668646281 | erot = 2.97621367011722 | epot = -22.0670098600828 | etot = -17.0276995035028
-582000 ekin = 2.33869527454826 | erot = 3.07898324506954 | epot = -21.9478320300714 | etot = -16.5301535104536
-583000 ekin = 2.23428959741492 | erot = 2.6847669308886 | epot = -21.837983720672 | etot = -16.9189271923685
-584000 ekin = 2.94321016295283 | erot = 2.59995039730547 | epot = -21.7517635625832 | etot = -16.2086030023249
-585000 ekin = 2.36063475490837 | erot = 2.49112677628936 | epot = -21.7173359488816 | etot = -16.8655744176839
-586000 ekin = 3.56583702163526 | erot = 2.02487858259688 | epot = -21.7707868137139 | etot = -16.1800712094817
-587000 ekin = 3.53727585853246 | erot = 1.97258932652023 | epot = -21.7665121756112 | etot = -16.2566469905585
-588000 ekin = 2.82339556293759 | erot = 1.59340504807045 | epot = -21.7545319340973 | etot = -17.3377313230892
-589000 ekin = 2.31627310139819 | erot = 2.20582604523296 | epot = -21.8199173705564 | etot = -17.2978182239252
-590000 ekin = 2.57616671531331 | erot = 1.72768273328209 | epot = -21.8427138199643 | etot = -17.5388643713689
-591000 ekin = 1.91473306171853 | erot = 3.80604384238378 | epot = -21.9351393124188 | etot = -16.2143624083165
-592000 ekin = 2.11222958764659 | erot = 2.84208333850203 | epot = -21.9639458839076 | etot = -17.009632957759
-593000 ekin = 1.66462149590471 | erot = 2.46217253451013 | epot = -21.9921445323972 | etot = -17.8653505019823
-594000 ekin = 1.86314045588477 | erot = 2.37275936142266 | epot = -22.1149191228505 | etot = -17.8790193055431
-595000 ekin = 1.6397125755004 | erot = 2.1497024679856 | epot = -22.2960530768755 | etot = -18.5066380333895
-596000 ekin = 1.86247376576131 | erot = 1.56938095427868 | epot = -22.4014957466218 | etot = -18.9696410265818
-597000 ekin = 2.21073901406701 | erot = 2.3087175693751 | epot = -22.4599242604733 | etot = -17.9404676770312
-598000 ekin = 1.8660134932493 | erot = 3.0231172739981 | epot = -22.5165298316334 | etot = -17.627399064386
-599000 ekin = 2.86271635930755 | erot = 2.19928854437227 | epot = -22.536599708025 | etot = -17.4745948043452
-600000 ekin = 2.65062163067179 | erot = 2.14533898812783 | epot = -22.4620537969304 | etot = -17.6660931781308
-601000 ekin = 2.97018864875202 | erot = 3.19824090103877 | epot = -22.3271949752462 | etot = -16.1587654254554
-602000 ekin = 2.93416893709002 | erot = 2.68627449040959 | epot = -22.2245183728174 | etot = -16.6040749453178
-603000 ekin = 2.5987545006459 | erot = 2.71301833029982 | epot = -22.1705323477201 | etot = -16.8587595167744
-604000 ekin = 1.79059859762798 | erot = 2.11515305424794 | epot = -22.1931056020218 | etot = -18.2873539501458
-605000 ekin = 1.82914051863723 | erot = 2.27656979248767 | epot = -22.2183915784731 | etot = -18.1126812673482
-606000 ekin = 2.33864125390346 | erot = 2.20416493777799 | epot = -22.1617656383863 | etot = -17.6189594467049
-607000 ekin = 2.72666217259877 | erot = 2.97710334336214 | epot = -22.1572786906588 | etot = -16.4535131746979
-608000 ekin = 2.45226937954678 | erot = 2.41232790919958 | epot = -22.1263051367365 | etot = -17.2617078479901
-609000 ekin = 1.91032127854288 | erot = 2.62712516529569 | epot = -22.0127581830193 | etot = -17.4753117391808
-610000 ekin = 3.01319055031108 | erot = 2.17098104720966 | epot = -21.9304996298691 | etot = -16.7463280323483
-611000 ekin = 2.44410994437292 | erot = 2.75159061185423 | epot = -21.9258193850469 | etot = -16.7301188288197
-612000 ekin = 2.50271115837173 | erot = 2.1681764069217 | epot = -21.9676183236646 | etot = -17.2967307583711
-613000 ekin = 3.01842230632867 | erot = 2.12784419676568 | epot = -22.0277467117808 | etot = -16.8814802086865
-614000 ekin = 2.25331711369829 | erot = 2.99334048390158 | epot = -22.0701464667308 | etot = -16.8234888691309
-615000 ekin = 1.66376443031995 | erot = 2.63613776051568 | epot = -21.9985978951917 | etot = -17.6986957043561
-616000 ekin = 1.89454248699047 | erot = 2.8731835516953 | epot = -22.0041678369047 | etot = -17.2364417982189
-617000 ekin = 2.14789714287838 | erot = 2.51249074123956 | epot = -22.0251474680605 | etot = -17.3647595839426
-618000 ekin = 3.11174934178843 | erot = 2.74374306269143 | epot = -21.980284295602 | etot = -16.1247918911222
-619000 ekin = 3.41036213968179 | erot = 2.1061679415973 | epot = -21.9557959924962 | etot = -16.4392659112171
-620000 ekin = 4.28430989238204 | erot = 2.19572475327592 | epot = -21.9033881020935 | etot = -15.4233534564355
-621000 ekin = 3.095687767491 | erot = 2.55794040804606 | epot = -21.8286763731364 | etot = -16.1750481975993
-622000 ekin = 2.76030419206698 | erot = 2.60754397958252 | epot = -21.7459002641758 | etot = -16.3780520925263
-623000 ekin = 2.87269212022169 | erot = 2.9040131195019 | epot = -21.5853226709315 | etot = -15.8086174312079
-624000 ekin = 2.01889500087931 | erot = 3.41825755609796 | epot = -21.4095311686243 | etot = -15.972378611647
-625000 ekin = 2.87966631754696 | erot = 2.69115421564282 | epot = -21.2859406043045 | etot = -15.7151200711148
-626000 ekin = 2.56087279949319 | erot = 2.15801254335176 | epot = -21.2329175358056 | etot = -16.5140321929606
-627000 ekin = 2.30197939613517 | erot = 2.40176668957967 | epot = -21.2932794652839 | etot = -16.589533379569
-628000 ekin = 2.23988628353727 | erot = 2.75332535542197 | epot = -21.4558642198861 | etot = -16.4626525809268
-629000 ekin = 2.20891060851903 | erot = 1.97036896055006 | epot = -21.6109313731644 | etot = -17.4316518040953
-630000 ekin = 2.48711004105953 | erot = 2.14055508379567 | epot = -21.6286281269545 | etot = -17.0009630020993
-631000 ekin = 2.05035510102044 | erot = 1.7851913104256 | epot = -21.633635046353 | etot = -17.798088634907
-632000 ekin = 1.65439924450982 | erot = 3.28310987077495 | epot = -21.6999899301469 | etot = -16.7624808148621
-633000 ekin = 2.3465798853121 | erot = 2.34109631044867 | epot = -21.8317647703271 | etot = -17.1440885745664
-634000 ekin = 2.31570267703931 | erot = 2.47129317382499 | epot = -21.8814211467029 | etot = -17.0944252958386
-635000 ekin = 1.99068848818427 | erot = 3.35493927676214 | epot = -21.9111632351734 | etot = -16.565535470227
-636000 ekin = 2.50156763858618 | erot = 2.48847742334417 | epot = -21.8752689055208 | etot = -16.8852238435905
-637000 ekin = 2.76558055064046 | erot = 2.80410341825292 | epot = -21.7874464522771 | etot = -16.2177624833838
-638000 ekin = 2.45488734924466 | erot = 2.81516363335623 | epot = -21.8973623385979 | etot = -16.627311355997
-639000 ekin = 1.89221088715375 | erot = 2.13319565970053 | epot = -21.932098303477 | etot = -17.9066917566227
-640000 ekin = 2.12173400886946 | erot = 3.32302167857402 | epot = -21.8808288554835 | etot = -16.4360731680401
-641000 ekin = 2.09554541112561 | erot = 2.23098450754964 | epot = -21.9203390995502 | etot = -17.5938091808749
-642000 ekin = 2.28696138506763 | erot = 2.67378976619349 | epot = -21.9723604262128 | etot = -17.0116092749516
-643000 ekin = 2.74450005384909 | erot = 2.20403941809546 | epot = -21.9235240791533 | etot = -16.9749846072088
-644000 ekin = 2.87909523138454 | erot = 3.40688779630213 | epot = -21.9417833997401 | etot = -15.6558003720534
-645000 ekin = 2.38284095628021 | erot = 2.10846397463902 | epot = -21.8306349073152 | etot = -17.3393299763959
-646000 ekin = 2.68568471833194 | erot = 1.8085210536706 | epot = -21.6853054888873 | etot = -17.1910997168848
-647000 ekin = 2.44462012552757 | erot = 2.00446720103469 | epot = -21.497463529291 | etot = -17.0483762027288
-648000 ekin = 2.2215075315945 | erot = 1.69679185313771 | epot = -21.5947311257684 | etot = -17.6764317410362
-649000 ekin = 2.55943952639506 | erot = 1.77203724563613 | epot = -22.016770390185 | etot = -17.6852936181538
-650000 ekin = 2.7234725572106 | erot = 2.20418229003753 | epot = -22.1594214535889 | etot = -17.2317666063407
-651000 ekin = 2.25383373914402 | erot = 3.26326768595797 | epot = -22.2274805933885 | etot = -16.7103791682865
-652000 ekin = 2.35810253390822 | erot = 2.29591208392315 | epot = -22.233219519731 | etot = -17.5792049018997
-653000 ekin = 2.06421004499471 | erot = 2.14171845474572 | epot = -22.2265612208312 | etot = -18.0206327210908
-654000 ekin = 2.30460304373657 | erot = 1.85567946278893 | epot = -22.2521914868227 | etot = -18.0919089802972
-655000 ekin = 2.1118882401511 | erot = 1.79072614414006 | epot = -22.2262193909715 | etot = -18.3236050066803
-656000 ekin = 2.44561836830366 | erot = 2.32567811025773 | epot = -22.1872376286341 | etot = -17.4159411500727
-657000 ekin = 2.45751083141107 | erot = 2.86439216413735 | epot = -22.1805503246548 | etot = -16.8586473291064
-658000 ekin = 2.49955432693123 | erot = 2.85472680235228 | epot = -22.1390040132353 | etot = -16.7847228839518
-659000 ekin = 3.37980090980362 | erot = 2.77552992994232 | epot = -21.9898923341708 | etot = -15.8345614944249
-660000 ekin = 2.69414626219179 | erot = 1.99094454704573 | epot = -21.839770569098 | etot = -17.1546797598605
-661000 ekin = 2.21049176877593 | erot = 2.52393650500607 | epot = -21.6857326790216 | etot = -16.9513044052396
-662000 ekin = 2.06962867519899 | erot = 2.53976085175021 | epot = -21.6239147287107 | etot = -17.0145252017615
-663000 ekin = 2.27770295544224 | erot = 2.30124717941156 | epot = -21.5870186127932 | etot = -17.0080684779394
-664000 ekin = 2.39061717453215 | erot = 1.87616423363737 | epot = -21.4930500427881 | etot = -17.2262686346186
-665000 ekin = 2.6692440512318 | erot = 2.29240983153228 | epot = -21.4402310096657 | etot = -16.4785771269016
-666000 ekin = 1.66318176263893 | erot = 2.30827907651665 | epot = -21.3477804932103 | etot = -17.3763196540547
-667000 ekin = 1.65573830146343 | erot = 2.82613611933529 | epot = -21.2651811028886 | etot = -16.7833066820899
-668000 ekin = 2.50126196238916 | erot = 3.29062396521938 | epot = -21.1310768281354 | etot = -15.3391909005268
-669000 ekin = 1.61008562219097 | erot = 2.65727107854379 | epot = -21.0513800034041 | etot = -16.7840233026694
-670000 ekin = 2.21851826153845 | erot = 2.60770568109394 | epot = -20.9727942140714 | etot = -16.146570271439
-671000 ekin = 2.25905318343359 | erot = 2.1596549557503 | epot = -20.920836534986 | etot = -16.5021283958021
-672000 ekin = 1.93426342346647 | erot = 1.6536504766844 | epot = -20.8333028169839 | etot = -17.245388916833
-673000 ekin = 1.880896686753 | erot = 2.07483128120026 | epot = -20.79952620348 | etot = -16.8437982355267
-674000 ekin = 2.067834680573 | erot = 2.16234064938725 | epot = -20.8176950919606 | etot = -16.5875197620003
-675000 ekin = 2.03952283590142 | erot = 2.48129689359269 | epot = -20.8297865902612 | etot = -16.3089668607671
-676000 ekin = 2.44687523374789 | erot = 2.7793299573525 | epot = -20.8513819036484 | etot = -15.625176712548
-677000 ekin = 2.18851088067448 | erot = 2.6192892566419 | epot = -20.8589021998564 | etot = -16.0511020625401
-678000 ekin = 2.13451298865477 | erot = 2.78742961560772 | epot = -20.7380850837789 | etot = -15.8161424795164
-679000 ekin = 2.15556981522704 | erot = 2.17593910434841 | epot = -20.629255081746 | etot = -16.2977461621705
-680000 ekin = 2.0771745141444 | erot = 2.6843689719881 | epot = -20.6512705044544 | etot = -15.8897270183219
-681000 ekin = 2.16836766753576 | erot = 1.82666294843077 | epot = -20.7392652191905 | etot = -16.744234603224
-682000 ekin = 3.01810965188602 | erot = 2.39774897550359 | epot = -20.7185667085479 | etot = -15.3027080811583
-683000 ekin = 2.84169666492798 | erot = 2.09885122074905 | epot = -20.7261705834807 | etot = -15.7856226978037
-684000 ekin = 1.9625035286937 | erot = 2.99543980855399 | epot = -20.769704567373 | etot = -15.8117612301253
-685000 ekin = 1.50086016290167 | erot = 2.0447864872958 | epot = -20.778895252848 | etot = -17.2332486026506
-686000 ekin = 2.3009298353038 | erot = 2.55442118756325 | epot = -20.7673358731011 | etot = -15.911984850234
-687000 ekin = 1.86053862979302 | erot = 2.84846934037481 | epot = -20.7009117540897 | etot = -15.9919037839219
-688000 ekin = 2.56859020075851 | erot = 2.23263295871677 | epot = -20.6563366249256 | etot = -15.8551134654503
-689000 ekin = 2.74930141700633 | erot = 2.68327386026118 | epot = -20.8092642099637 | etot = -15.3766889326962
-690000 ekin = 2.674773108413 | erot = 2.52397256899153 | epot = -21.073030341665 | etot = -15.8742846642604
-691000 ekin = 2.28465281003007 | erot = 2.52273866559282 | epot = -21.2401157605126 | etot = -16.4327242848898
-692000 ekin = 2.42087744380445 | erot = 3.24812320332688 | epot = -21.2665776826931 | etot = -15.5975770355618
-693000 ekin = 2.37642605279042 | erot = 2.99546830568891 | epot = -21.3330277418611 | etot = -15.9611333833818
-694000 ekin = 2.69750178365982 | erot = 2.53085866970818 | epot = -21.521485598392 | etot = -16.293125145024
-695000 ekin = 2.49230316198816 | erot = 1.1810586448532 | epot = -21.6959912399269 | etot = -18.0226294330855
-696000 ekin = 1.86075498586632 | erot = 1.46501529683134 | epot = -21.6808441671222 | etot = -18.3550738844245
-697000 ekin = 2.40460770445907 | erot = 2.10461647488794 | epot = -21.7143559347048 | etot = -17.2051317553578
-698000 ekin = 2.32098148261584 | erot = 1.91506962097516 | epot = -21.7787361369849 | etot = -17.5426850333939
-699000 ekin = 2.44943497732061 | erot = 2.56143482106644 | epot = -21.7638026578475 | etot = -16.7529328594605
-700000 ekin = 2.13119890669415 | erot = 2.28802336161954 | epot = -21.6714710604343 | etot = -17.2522487921206
-701000 ekin = 2.15013169314239 | erot = 2.18565847708909 | epot = -21.5488216255628 | etot = -17.2130314553313
-702000 ekin = 1.57482438035702 | erot = 1.99931097090509 | epot = -21.5047640382371 | etot = -17.930628686975
-703000 ekin = 2.08829522236785 | erot = 2.17557396869524 | epot = -21.5242713758433 | etot = -17.2604021847802
-704000 ekin = 2.82144699483838 | erot = 1.94479401958833 | epot = -21.5462466947694 | etot = -16.7800056803427
-705000 ekin = 2.8101978674582 | erot = 2.16662483548887 | epot = -21.497690476826 | etot = -16.520867773879
-706000 ekin = 1.97639068263159 | erot = 2.31468002405234 | epot = -21.494117475981 | etot = -17.2030467692971
-707000 ekin = 1.90740387464487 | erot = 2.04436544372039 | epot = -21.5505486138141 | etot = -17.5987792954489
-708000 ekin = 2.4927128838246 | erot = 2.15829540621564 | epot = -21.5728746117359 | etot = -16.9218663216956
-709000 ekin = 2.89296518644075 | erot = 2.58120965850486 | epot = -21.6152997801577 | etot = -16.1411249352121
-710000 ekin = 2.18515172086139 | erot = 2.27924743097099 | epot = -21.5865916502443 | etot = -17.122192498412
-711000 ekin = 2.31589231212299 | erot = 1.40143925977899 | epot = -21.6089597508521 | etot = -17.8916281789502
-712000 ekin = 2.55835611026778 | erot = 2.27281573655802 | epot = -21.7227687229586 | etot = -16.8915968761328
-713000 ekin = 1.95615391137192 | erot = 2.31806852238961 | epot = -21.8059432402922 | etot = -17.5317208065307
-714000 ekin = 2.5623858309981 | erot = 2.10850361056242 | epot = -21.8681675013087 | etot = -17.1972780597482
-715000 ekin = 2.42321114653449 | erot = 3.74023135295617 | epot = -21.8498336266088 | etot = -15.6863911271181
-716000 ekin = 2.83316600532177 | erot = 2.84850242081136 | epot = -21.7640231598545 | etot = -16.0823547337214
-717000 ekin = 3.45113934412558 | erot = 3.20598462177205 | epot = -21.667790662391 | etot = -15.0106666964934
-718000 ekin = 3.10736232683018 | erot = 3.94031338601796 | epot = -21.5629179727886 | etot = -14.5152422599405
-719000 ekin = 2.38564322644682 | erot = 2.9508981175584 | epot = -21.5481188237003 | etot = -16.2115774796951
-720000 ekin = 2.22543420991222 | erot = 3.14305432696275 | epot = -21.5381615962024 | etot = -16.1696730593275
-721000 ekin = 1.71709109813907 | erot = 2.23939430363992 | epot = -21.4645851946692 | etot = -17.5080997928902
-722000 ekin = 1.93213958129581 | erot = 2.8157321827673 | epot = -21.4896847080113 | etot = -16.7418129439482
-723000 ekin = 2.38145345346889 | erot = 2.55666957995949 | epot = -21.4374887927968 | etot = -16.4993657593684
-724000 ekin = 1.74740284448188 | erot = 2.4555617568904 | epot = -21.4125175551609 | etot = -17.2095529537886
-725000 ekin = 2.29233638352031 | erot = 2.95267014777738 | epot = -21.4751392844086 | etot = -16.2301327531109
-726000 ekin = 1.63503646092183 | erot = 2.30649262262119 | epot = -21.5156851039583 | etot = -17.5741560204153
-727000 ekin = 2.46705454176009 | erot = 3.19802987014478 | epot = -21.5382715508197 | etot = -15.8731871389148
-728000 ekin = 2.21709576272191 | erot = 2.16616227421246 | epot = -21.5244744557247 | etot = -17.1412164187904
-729000 ekin = 1.89396537247993 | erot = 1.66596987620967 | epot = -21.5644109232526 | etot = -18.004475674563
-730000 ekin = 1.78155182892059 | erot = 2.15399661961712 | epot = -21.5594738957829 | etot = -17.6239254472452
-731000 ekin = 2.16713092512296 | erot = 2.96875570154116 | epot = -21.4952326145864 | etot = -16.3593459879223
-732000 ekin = 2.40927355189018 | erot = 2.27189990077001 | epot = -21.3831563581627 | etot = -16.7019829055025
-733000 ekin = 3.04824198143783 | erot = 2.57289903054808 | epot = -21.429005165309 | etot = -15.8078641533231
-734000 ekin = 2.36703883022854 | erot = 2.04468815017471 | epot = -21.4926214065431 | etot = -17.0808944261399
-735000 ekin = 2.13292788677937 | erot = 1.55097035487251 | epot = -21.5455592190822 | etot = -17.8616609774303
-736000 ekin = 2.13562110082197 | erot = 3.45795834862289 | epot = -21.6515763333194 | etot = -16.0579968838745
-737000 ekin = 1.73550703692746 | erot = 3.58781244645388 | epot = -21.6785680654269 | etot = -16.3552485820456
-738000 ekin = 2.0113668076702 | erot = 2.50533140705366 | epot = -21.7068415263434 | etot = -17.1901433116195
-739000 ekin = 1.85122466968334 | erot = 2.19323904324287 | epot = -21.7211705032462 | etot = -17.67670679032
-740000 ekin = 2.84677298867338 | erot = 2.79086338446698 | epot = -21.7460997683893 | etot = -16.1084633952489
-741000 ekin = 2.47281769013275 | erot = 2.90867674862124 | epot = -21.8038806031311 | etot = -16.4223861643772
-742000 ekin = 2.74212748781965 | erot = 3.26601844940295 | epot = -21.9417105639309 | etot = -15.9335646267083
-743000 ekin = 2.23337436613033 | erot = 3.20752099935253 | epot = -22.076993886109 | etot = -16.6360985206262
-744000 ekin = 2.0100758296396 | erot = 3.79208398827072 | epot = -22.1581491314472 | etot = -16.3559893135369
-745000 ekin = 3.14168435406401 | erot = 2.32756039064277 | epot = -22.1552791709709 | etot = -16.6860344262641
-746000 ekin = 2.96147960587595 | erot = 2.64919778641528 | epot = -22.131657657659 | etot = -16.5209802653677
-747000 ekin = 2.31713973406908 | erot = 2.05388385027238 | epot = -22.1362115743711 | etot = -17.7651879900297
-748000 ekin = 2.36228107661837 | erot = 2.41530550223615 | epot = -22.1703943251346 | etot = -17.3928077462801
-749000 ekin = 2.07006713072585 | erot = 2.7743291960411 | epot = -22.1708421357977 | etot = -17.3264458090308
-750000 ekin = 1.65834656870048 | erot = 2.38415657369845 | epot = -22.2465520170919 | etot = -18.2040488746929
-751000 ekin = 1.79302728344389 | erot = 2.82710216006101 | epot = -22.3488339479635 | etot = -17.7287045044586
-752000 ekin = 1.35555517803007 | erot = 1.46019783589211 | epot = -22.4342877547318 | etot = -19.6185347408096
-753000 ekin = 1.88586262445723 | erot = 2.44014879801272 | epot = -22.3837690917336 | etot = -18.0577576692636
-754000 ekin = 1.74745498380874 | erot = 2.736120118542 | epot = -22.2852965474798 | etot = -17.8017214451291
-755000 ekin = 2.39590781949903 | erot = 2.41019902787153 | epot = -22.2066358684386 | etot = -17.400529021068
-756000 ekin = 1.83745653598818 | erot = 2.79024351605604 | epot = -22.133592240187 | etot = -17.5058921881428
-757000 ekin = 1.97281200687049 | erot = 2.57792722235946 | epot = -22.0604464398181 | etot = -17.5097072105881
-758000 ekin = 1.18945619136922 | erot = 2.72372183682492 | epot = -21.9899494795137 | etot = -18.0767714513196
-759000 ekin = 2.16230453116658 | erot = 1.39722896511083 | epot = -22.0003304659983 | etot = -18.4407969697208
-760000 ekin = 2.57253050230034 | erot = 2.33269711137818 | epot = -22.0357457302398 | etot = -17.1305181165613
-761000 ekin = 2.08545216810509 | erot = 2.24940559703296 | epot = -22.1132097744113 | etot = -17.7783520092732
-762000 ekin = 2.13509249172209 | erot = 1.66078369856518 | epot = -22.1380840935026 | etot = -18.3422079032154
-763000 ekin = 2.42851727622128 | erot = 3.36016749294484 | epot = -22.2079173436287 | etot = -16.4192325744626
-764000 ekin = 2.84703530894743 | erot = 2.79172375883347 | epot = -22.2143624032421 | etot = -16.5756033354612
-765000 ekin = 1.81325658345262 | erot = 2.77448180912352 | epot = -22.1194010453623 | etot = -17.5316626527862
-766000 ekin = 2.64831101430988 | erot = 2.3138164970859 | epot = -21.9919179324216 | etot = -17.0297904210258
-767000 ekin = 2.58949745571041 | erot = 2.86718473216886 | epot = -21.9087370669525 | etot = -16.4520548790732
-768000 ekin = 1.86313167956692 | erot = 2.78552244417216 | epot = -21.9381577980074 | etot = -17.2895036742684
-769000 ekin = 2.40162376419982 | erot = 2.31402374045873 | epot = -22.0373843590673 | etot = -17.3217368544087
-770000 ekin = 2.49146487205158 | erot = 3.23101926076329 | epot = -22.1439576198693 | etot = -16.4214734870544
-771000 ekin = 2.33226337742861 | erot = 2.27787220200642 | epot = -22.1812213688413 | etot = -17.5710857894063
-772000 ekin = 2.28990016215835 | erot = 2.99389364569331 | epot = -22.2765115340955 | etot = -16.9927177262439
-773000 ekin = 2.23002457595115 | erot = 1.82240115552768 | epot = -22.3379686916384 | etot = -18.2855429601596
-774000 ekin = 2.82350297312971 | erot = 2.21054815770296 | epot = -22.331524297742 | etot = -17.2974731669094
-775000 ekin = 1.82305982105504 | erot = 1.8710033654222 | epot = -22.2729891281483 | etot = -18.578925941671
-776000 ekin = 1.39169167990076 | erot = 3.16027505319298 | epot = -22.2459295451277 | etot = -17.6939628120339
-777000 ekin = 1.6265637770548 | erot = 2.80881827044757 | epot = -22.1611617112313 | etot = -17.7257796637289
-778000 ekin = 1.49436478903863 | erot = 2.2416123685623 | epot = -22.1732646444852 | etot = -18.4372874868843
-779000 ekin = 1.88107404119767 | erot = 1.90732846459753 | epot = -22.2125828989308 | etot = -18.4241803931357
-780000 ekin = 1.70209634464212 | erot = 2.3051529921035 | epot = -22.2800747799124 | etot = -18.2728254431668
-781000 ekin = 2.12615575710869 | erot = 2.56065358398066 | epot = -22.3657963731658 | etot = -17.6789870320765
-782000 ekin = 2.60319344794517 | erot = 1.95716880667361 | epot = -22.2788895886639 | etot = -17.7185273340451
-783000 ekin = 2.19489638548848 | erot = 2.90033506167529 | epot = -22.2004563501245 | etot = -17.1052249029607
-784000 ekin = 2.84914111009348 | erot = 2.24051018422877 | epot = -22.2093010900996 | etot = -17.1196497957773
-785000 ekin = 3.14240765153577 | erot = 2.92860772919916 | epot = -22.2500274240077 | etot = -16.1790120432728
-786000 ekin = 2.83372300736035 | erot = 3.44593690351847 | epot = -22.2923595270367 | etot = -16.0126996161579
-787000 ekin = 2.41074903520556 | erot = 3.01381650302091 | epot = -22.2329745868673 | etot = -16.8084090486408
-788000 ekin = 1.99557665602945 | erot = 2.01600225895996 | epot = -22.1996915458458 | etot = -18.1881126308564
-789000 ekin = 2.46258971641133 | erot = 2.27406771625315 | epot = -22.1314921413931 | etot = -17.3948347087286
-790000 ekin = 3.5794195002921 | erot = 2.8244086481244 | epot = -22.0691321886934 | etot = -15.6653040402769
-791000 ekin = 3.1240271028451 | erot = 2.42401718962738 | epot = -22.0808685046086 | etot = -16.5328242121361
-792000 ekin = 3.95429056548242 | erot = 1.97241939137158 | epot = -22.0156932891881 | etot = -16.0889833323341
-793000 ekin = 2.26828416500901 | erot = 2.58677202552918 | epot = -21.9219598803777 | etot = -17.0669036898395
-794000 ekin = 2.16106559150924 | erot = 2.44310931274124 | epot = -21.7619518452423 | etot = -17.1577769409918
-795000 ekin = 1.62519700428841 | erot = 2.41826691867446 | epot = -21.6012749849542 | etot = -17.5578110619913
-796000 ekin = 2.18377144801669 | erot = 2.13093440679002 | epot = -21.4820337714693 | etot = -17.1673279166625
-797000 ekin = 1.81427862345353 | erot = 1.99534051513422 | epot = -21.4739195915569 | etot = -17.6643004529692
-798000 ekin = 2.22012195132989 | erot = 2.51363796316555 | epot = -21.5008270155092 | etot = -16.7670671010137
-799000 ekin = 1.88984581553595 | erot = 2.87047971528298 | epot = -21.4708608053325 | etot = -16.7105352745135
-800000 ekin = 2.14235800297794 | erot = 2.35196377273804 | epot = -21.3792596865245 | etot = -16.8849379108085
-801000 ekin = 1.84302686949433 | erot = 1.65480855802627 | epot = -21.2211741734437 | etot = -17.7233387459231
-802000 ekin = 2.20305615004888 | erot = 2.22355768328245 | epot = -21.1073599995259 | etot = -16.6807461661946
-803000 ekin = 2.64836814873033 | erot = 1.9076187180486 | epot = -21.075204188547 | etot = -16.5192173217681
-804000 ekin = 2.34495845479318 | erot = 2.89112045330491 | epot = -21.0176734836814 | etot = -15.7815945755833
-805000 ekin = 1.79915640284781 | erot = 2.71685844764876 | epot = -20.8858433761952 | etot = -16.3698285256986
-806000 ekin = 1.74992507845556 | erot = 2.08517047523251 | epot = -20.8503301901418 | etot = -17.0152346364538
-807000 ekin = 1.57172452594495 | erot = 1.70422569898767 | epot = -20.9092333967052 | etot = -17.6332831717726
-808000 ekin = 2.08106901002531 | erot = 2.40367065218828 | epot = -20.985869179598 | etot = -16.5011295173844
-809000 ekin = 2.61736488835992 | erot = 1.51251405170843 | epot = -20.9790910298502 | etot = -16.8492120897818
-810000 ekin = 3.07344763503492 | erot = 2.65428122600395 | epot = -20.8962978903169 | etot = -15.1685690292781
-811000 ekin = 3.02889983101699 | erot = 3.61686315729186 | epot = -20.9396616028789 | etot = -14.2938986145701
-812000 ekin = 2.13832655324419 | erot = 2.7919099294265 | epot = -21.0260005012596 | etot = -16.0957640185889
-813000 ekin = 2.19077235410927 | erot = 3.16158040032407 | epot = -21.2169108164963 | etot = -15.864558062063
-814000 ekin = 1.70775111413747 | erot = 2.98436840501864 | epot = -21.308951189013 | etot = -16.6168316698569
-815000 ekin = 2.14630779714624 | erot = 2.27335416843264 | epot = -21.3099230783926 | etot = -16.8902611128138
-816000 ekin = 2.70331501775258 | erot = 1.53093796189124 | epot = -21.3384418834225 | etot = -17.1041889037787
-817000 ekin = 2.55738086811903 | erot = 2.58558173150041 | epot = -21.4691891608916 | etot = -16.3262265612721
-818000 ekin = 2.27829786328906 | erot = 2.26089725682101 | epot = -21.5162183667694 | etot = -16.9770232466593
-819000 ekin = 2.10478260130361 | erot = 3.02380855832961 | epot = -21.5292309310152 | etot = -16.400639771382
-820000 ekin = 2.50608188233135 | erot = 2.71783485224718 | epot = -21.5036816055507 | etot = -16.2797648709722
-821000 ekin = 2.62609848062628 | erot = 2.55164634943843 | epot = -21.478766185164 | etot = -16.3010213550993
-822000 ekin = 3.63941681915299 | erot = 2.20246894917129 | epot = -21.4688230156577 | etot = -15.6269372473334
-823000 ekin = 3.58953515450024 | erot = 2.7355620654562 | epot = -21.4650227341942 | etot = -15.1399255142378
-824000 ekin = 4.11304720722591 | erot = 3.29174595135481 | epot = -21.4062011377905 | etot = -14.0014079792098
-825000 ekin = 2.90620097853795 | erot = 3.46409084826254 | epot = -21.2436944546109 | etot = -14.8734026278104
-826000 ekin = 1.72188438195169 | erot = 1.97028277378149 | epot = -21.0473904580338 | etot = -17.3552233023006
-827000 ekin = 1.9124069409458 | erot = 2.55760488338655 | epot = -20.9206700763424 | etot = -16.4506582520101
-828000 ekin = 2.38145056979363 | erot = 2.55544957149183 | epot = -20.8204865756543 | etot = -15.8835864343688
-829000 ekin = 2.24733826946604 | erot = 1.78474837345229 | epot = -20.7084449579388 | etot = -16.6763583150204
-830000 ekin = 2.52795893691035 | erot = 2.34146724282711 | epot = -20.5883731027638 | etot = -15.7189469230264
-831000 ekin = 2.68310001004752 | erot = 2.07407005901145 | epot = -20.4364451382899 | etot = -15.6792750692309
-832000 ekin = 2.6732342426401 | erot = 2.02167788192501 | epot = -20.3691783993746 | etot = -15.6742662748095
-833000 ekin = 2.55071664949192 | erot = 2.59972899624767 | epot = -20.3036213925319 | etot = -15.1531757467923
-834000 ekin = 2.87089088359562 | erot = 2.32463192225235 | epot = -20.2984653371648 | etot = -15.1029425313169
-835000 ekin = 2.77558903596269 | erot = 2.73757154391999 | epot = -20.4022293845421 | etot = -14.8890688046595
-836000 ekin = 2.57713146919653 | erot = 2.85322310545496 | epot = -20.5403137141641 | etot = -15.1099591395126
-837000 ekin = 1.78075406754283 | erot = 1.97503243561097 | epot = -20.5889142070484 | etot = -16.8331277038946
-838000 ekin = 1.98032617531702 | erot = 2.79829467073936 | epot = -20.6049667376349 | etot = -15.8263458915785
-839000 ekin = 2.0003179521848 | erot = 2.70198331564818 | epot = -20.5921495833285 | etot = -15.8898483154955
-840000 ekin = 1.70031236242703 | erot = 2.9568568949057 | epot = -20.6678372916037 | etot = -16.010668034271
-841000 ekin = 2.77705100359315 | erot = 2.84742847205068 | epot = -20.7929304121764 | etot = -15.1684509365325
-842000 ekin = 2.54393458307436 | erot = 2.87172695192626 | epot = -20.8173418291016 | etot = -15.401680294101
-843000 ekin = 2.00273625390939 | erot = 2.63437491598433 | epot = -20.8053999188197 | etot = -16.1682887489259
-844000 ekin = 1.5290074956935 | erot = 1.92882434140973 | epot = -20.8427655387949 | etot = -17.3849337016917
-845000 ekin = 2.27176799938834 | erot = 2.30843636540598 | epot = -20.9384881501645 | etot = -16.3582837853702
-846000 ekin = 2.06718804989496 | erot = 2.3310866232498 | epot = -21.008503215967 | etot = -16.6102285428222
-847000 ekin = 2.457310325364 | erot = 2.64112097293886 | epot = -20.9624761048838 | etot = -15.8640448065809
-848000 ekin = 2.13894899278458 | erot = 1.46487099434191 | epot = -20.9909626022983 | etot = -17.3871426151718
-849000 ekin = 2.0007946308419 | erot = 2.48568109050424 | epot = -20.9995492646628 | etot = -16.5130735433167
-850000 ekin = 2.54186297995285 | erot = 2.66929613872207 | epot = -20.9906717645297 | etot = -15.7795126458548
-851000 ekin = 2.16443404123471 | erot = 2.92830981454153 | epot = -20.9932718794596 | etot = -15.9005280236834
-852000 ekin = 2.48255398040851 | erot = 2.46238001266592 | epot = -21.0187491181079 | etot = -16.0738151250335
-853000 ekin = 2.4154146701692 | erot = 2.97520224443386 | epot = -20.9598722543997 | etot = -15.5692553397966
-854000 ekin = 2.35150751079563 | erot = 2.85453387569364 | epot = -20.8693696367608 | etot = -15.6633282502715
-855000 ekin = 2.36749640703667 | erot = 2.0675340835823 | epot = -20.8980197782033 | etot = -16.4629892875844
-856000 ekin = 2.52164598863741 | erot = 2.75265020302047 | epot = -20.800830948998 | etot = -15.5265347573401
-857000 ekin = 2.55862872070476 | erot = 3.03030828592916 | epot = -20.6910887919773 | etot = -15.1021517853433
-858000 ekin = 3.12628251408762 | erot = 2.14554604261068 | epot = -20.6394579492303 | etot = -15.367629392532
-859000 ekin = 2.91259413572113 | erot = 2.23773675238285 | epot = -20.6611486479508 | etot = -15.5108177598468
-860000 ekin = 2.88318377110753 | erot = 1.51972062646445 | epot = -20.6828066069552 | etot = -16.2799022093833
-861000 ekin = 2.33529167415754 | erot = 2.85116617791257 | epot = -20.6796212139896 | etot = -15.4931633619195
-862000 ekin = 3.06091745354044 | erot = 1.86960550588564 | epot = -20.7257485328209 | etot = -15.7952255733949
-863000 ekin = 2.88295223464283 | erot = 1.77743902656173 | epot = -20.8340328987095 | etot = -16.1736416375049
-864000 ekin = 2.95602292127633 | erot = 2.6505641071531 | epot = -21.016295456145 | etot = -15.4097084277156
-865000 ekin = 3.3172549369506 | erot = 2.24347319046511 | epot = -21.1441095096619 | etot = -15.5833813822461
-866000 ekin = 2.8446879555804 | erot = 3.16802464112882 | epot = -21.2275167371632 | etot = -15.214804140454
-867000 ekin = 2.74149808612436 | erot = 3.09628634794252 | epot = -21.2140642048229 | etot = -15.376279770756
-868000 ekin = 2.1914148486481 | erot = 2.23765996064102 | epot = -21.1661691183494 | etot = -16.7370943090603
-869000 ekin = 2.92726848075923 | erot = 2.49663936074753 | epot = -21.1109612585256 | etot = -15.6870534170188
-870000 ekin = 2.47986538741065 | erot = 2.11907230969517 | epot = -21.0900293946685 | etot = -16.4910916975627
-871000 ekin = 2.18342640526418 | erot = 2.37474045896628 | epot = -20.9804914418025 | etot = -16.422324577572
-872000 ekin = 1.52873571215979 | erot = 2.08908078804674 | epot = -20.9343176993392 | etot = -17.3165011991327
-873000 ekin = 1.39281578471524 | erot = 2.29034780878959 | epot = -21.0007866828842 | etot = -17.3176230893794
-874000 ekin = 1.40786554880768 | erot = 2.77007970032351 | epot = -21.1600842742429 | etot = -16.9821390251117
-875000 ekin = 1.18320018517441 | erot = 2.73058842883514 | epot = -21.2959059488291 | etot = -17.3821173348196
-876000 ekin = 1.8300189393038 | erot = 2.99586941144888 | epot = -21.3298635968753 | etot = -16.5039752461226
-877000 ekin = 2.38032906471077 | erot = 2.03722695211229 | epot = -21.4152790752831 | etot = -16.99772305846
-878000 ekin = 2.1293851684127 | erot = 1.75666654131943 | epot = -21.412657760354 | etot = -17.5266060506219
-879000 ekin = 2.23837299177367 | erot = 2.71307243504656 | epot = -21.4006541150457 | etot = -16.4492086882254
-880000 ekin = 2.68032631557358 | erot = 2.78439945590095 | epot = -21.4462782448912 | etot = -15.9815524734167
-881000 ekin = 2.86810525851389 | erot = 2.35959915589951 | epot = -21.4314549447334 | etot = -16.20375053032
-882000 ekin = 2.33172283615115 | erot = 2.17176020371466 | epot = -21.369535469283 | etot = -16.8660524294172
-883000 ekin = 2.36331150998289 | erot = 1.97634374053965 | epot = -21.1748990104138 | etot = -16.8352437598913
-884000 ekin = 2.53782271833829 | erot = 2.25243670168425 | epot = -21.0795767771653 | etot = -16.2893173571428
-885000 ekin = 2.86057103069745 | erot = 2.27462544190305 | epot = -21.0782171958267 | etot = -15.9430207232262
-886000 ekin = 3.17034195996096 | erot = 1.7483264672941 | epot = -21.1280719510454 | etot = -16.2094035237903
-887000 ekin = 2.66023408534638 | erot = 2.49426802108019 | epot = -21.1909579488463 | etot = -16.0364558424197
-888000 ekin = 2.14156056158802 | erot = 2.8306592029555 | epot = -21.2749898508176 | etot = -16.3027700862741
-889000 ekin = 2.13776380125426 | erot = 2.19994227158625 | epot = -21.1902576201104 | etot = -16.8525515472699
-890000 ekin = 1.76446650263826 | erot = 2.97354753014622 | epot = -21.2518724314555 | etot = -16.513858398671
-891000 ekin = 1.64433607192947 | erot = 2.28044235221045 | epot = -21.3759471910581 | etot = -17.4511687669181
-892000 ekin = 1.97381907006141 | erot = 2.35969977765341 | epot = -21.5200869372681 | etot = -17.1865680895533
-893000 ekin = 1.77998159671209 | erot = 1.83959134574388 | epot = -21.5960425863495 | etot = -17.9764696438936
-894000 ekin = 2.8098996128374 | erot = 2.80337844303783 | epot = -21.6896955865519 | etot = -16.0764175306767
-895000 ekin = 2.03570642281182 | erot = 2.73641442629082 | epot = -21.7763280754101 | etot = -17.0042072263074
-896000 ekin = 1.6670401968188 | erot = 2.55842313387757 | epot = -21.9079691828366 | etot = -17.6825058521403
-897000 ekin = 1.79364820755772 | erot = 2.35937074837064 | epot = -22.0466195733302 | etot = -17.8936006174019
-898000 ekin = 1.84103348909591 | erot = 2.41596980112089 | epot = -22.0792153246985 | etot = -17.8222120344817
-899000 ekin = 1.6644807831865 | erot = 3.06295573986189 | epot = -22.0050930291629 | etot = -17.2776565061145
-900000 ekin = 2.15301263014261 | erot = 2.62503812958041 | epot = -21.9769631774149 | etot = -17.1989124176919
-901000 ekin = 2.43323525076021 | erot = 2.69661561775584 | epot = -22.0455467285607 | etot = -16.9156958600446
-902000 ekin = 2.57983518470479 | erot = 2.40634661051269 | epot = -22.0504126836938 | etot = -17.0642308884763
-903000 ekin = 2.38804084084236 | erot = 2.40369143268286 | epot = -22.0548572254258 | etot = -17.2631249519006
-904000 ekin = 1.99756799382411 | erot = 3.1573673373966 | epot = -22.0783783499621 | etot = -16.9234430187413
-905000 ekin = 2.2804213599578 | erot = 2.20746001153528 | epot = -22.092475444409 | etot = -17.6045940729159
-906000 ekin = 2.49914497220395 | erot = 1.67106173041059 | epot = -22.0649292741971 | etot = -17.8947225715826
-907000 ekin = 2.3417075346135 | erot = 2.1683018981558 | epot = -21.9182395193391 | etot = -17.4082300865698
-908000 ekin = 2.83101675354561 | erot = 2.39226452568031 | epot = -21.9393923471479 | etot = -16.716111067922
-909000 ekin = 3.13519044247879 | erot = 2.07053636961478 | epot = -22.044039894957 | etot = -16.8383130828635
-910000 ekin = 2.91492350277448 | erot = 3.54269221448407 | epot = -22.1774209001616 | etot = -15.7198051829031
-911000 ekin = 1.86299522014884 | erot = 2.75425299355672 | epot = -22.2318842654016 | etot = -17.6146360516961
-912000 ekin = 2.64270620869814 | erot = 1.86916034984858 | epot = -22.2816929482531 | etot = -17.7698263897064
-913000 ekin = 2.45835259040075 | erot = 2.03343540339215 | epot = -22.4051980318983 | etot = -17.9134100381055
-914000 ekin = 2.01630257583653 | erot = 3.01931541129967 | epot = -22.505580829989 | etot = -17.4699628428528
-915000 ekin = 2.73550820750708 | erot = 2.14051989379168 | epot = -22.5067223019055 | etot = -17.6306942006067
-916000 ekin = 2.38833694849903 | erot = 3.26236542376324 | epot = -22.5299732656691 | etot = -16.8792708934069
-917000 ekin = 2.21211072529667 | erot = 2.24425221182158 | epot = -22.5175498112378 | etot = -18.0611868741196
-918000 ekin = 2.11721632678553 | erot = 2.05681940825278 | epot = -22.4485798442659 | etot = -18.2745441092276
-919000 ekin = 2.66065401645241 | erot = 2.41853759346264 | epot = -22.4819256778217 | etot = -17.4027340679067
-920000 ekin = 3.26471044916533 | erot = 2.75531911342506 | epot = -22.5858600689149 | etot = -16.5658305063245
-921000 ekin = 2.72028388628927 | erot = 1.96960596371279 | epot = -22.6394402751861 | etot = -17.949550425184
-922000 ekin = 1.43428549123067 | erot = 1.52428475569852 | epot = -22.6914991306333 | etot = -19.7329288837041
-923000 ekin = 1.67603986848274 | erot = 1.86522020655462 | epot = -22.7510571233686 | etot = -19.2097970483313
-924000 ekin = 2.15000311118185 | erot = 1.53327070095754 | epot = -22.7223413241931 | etot = -19.0390675120537
-925000 ekin = 2.27769316315994 | erot = 1.3558291477729 | epot = -22.6317669747038 | etot = -18.998244663771
-926000 ekin = 2.00370753803371 | erot = 2.07123237010034 | epot = -22.5811533157097 | etot = -18.5062134075757
-927000 ekin = 2.51631428248841 | erot = 1.98711239136865 | epot = -22.6957752134475 | etot = -18.1923485395904
-928000 ekin = 2.57502157703452 | erot = 2.51449316644153 | epot = -22.8486668477059 | etot = -17.7591521042298
-929000 ekin = 2.66015175923782 | erot = 1.82991995656988 | epot = -22.8894816710892 | etot = -18.3994099552814
-930000 ekin = 2.41758548277495 | erot = 2.009770197394 | epot = -22.9023129289068 | etot = -18.4749572487379
-931000 ekin = 3.01936517399358 | erot = 2.11115283295647 | epot = -22.8598478032753 | etot = -17.7293297963252
-932000 ekin = 2.34904883629148 | erot = 1.87134929534041 | epot = -22.900230384769 | etot = -18.6798322531371
-933000 ekin = 2.16775611540092 | erot = 2.83796264813669 | epot = -22.9075292968865 | etot = -17.9018105333489
-934000 ekin = 2.17428610858913 | erot = 2.11891276299499 | epot = -22.9275911153102 | etot = -18.6343922437261
-935000 ekin = 2.35380058127247 | erot = 2.22719757040086 | epot = -22.9178791070039 | etot = -18.3368809553306
-936000 ekin = 2.29398857252167 | erot = 2.52122883801967 | epot = -23.0254587453496 | etot = -18.2102413348083
-937000 ekin = 2.32405492839276 | erot = 2.82571975062453 | epot = -23.1134869099967 | etot = -17.9637122309794
-938000 ekin = 2.46190818228192 | erot = 1.99586541720566 | epot = -23.1690855883854 | etot = -18.7113119888978
-939000 ekin = 2.99494633358444 | erot = 2.11200579979091 | epot = -23.1621265982256 | etot = -18.0551744648502
-940000 ekin = 3.76773061527755 | erot = 2.67954167018356 | epot = -23.1020260319689 | etot = -16.6547537465078
-941000 ekin = 3.15108874053801 | erot = 2.26610050109568 | epot = -23.0042404655517 | etot = -17.587051223918
-942000 ekin = 3.50311245643908 | erot = 1.8837360214302 | epot = -22.9671180112669 | etot = -17.5802695333976
-943000 ekin = 3.82043792465856 | erot = 2.71285823250348 | epot = -22.9404059827705 | etot = -16.4071098256085
-944000 ekin = 2.68278476017665 | erot = 2.75585489458161 | epot = -22.9190580774811 | etot = -17.4804184227228
-945000 ekin = 2.55880828345199 | erot = 2.02741981318914 | epot = -22.8232630911495 | etot = -18.2370349945083
-946000 ekin = 2.47548691870273 | erot = 1.6686405936174 | epot = -22.6586979544826 | etot = -18.5145704421625
-947000 ekin = 2.41867478100658 | erot = 1.99274780926994 | epot = -22.5542133657001 | etot = -18.1427907754236
-948000 ekin = 3.54970439277899 | erot = 2.57756240201337 | epot = -22.4104376157297 | etot = -16.2831708209373
-949000 ekin = 2.98589976166071 | erot = 2.44208964275301 | epot = -22.1971411230011 | etot = -16.7691517185874
-950000 ekin = 1.82147308870196 | erot = 3.05083899379336 | epot = -22.0435130221228 | etot = -17.1712009396274
-951000 ekin = 2.20031505253436 | erot = 2.38004890424643 | epot = -22.0174402075992 | etot = -17.4370762508184
-952000 ekin = 2.14165422682636 | erot = 1.67045420750586 | epot = -21.9875031647928 | etot = -18.1753947304605
-953000 ekin = 2.2983346942831 | erot = 1.97349532600852 | epot = -21.9532851584682 | etot = -17.6814551381766
-954000 ekin = 1.48835290094507 | erot = 3.3569245199183 | epot = -21.8812774176255 | etot = -17.0359999967622
-955000 ekin = 1.87513794155827 | erot = 2.65898918540886 | epot = -21.7919528937349 | etot = -17.2578257667678
-956000 ekin = 1.6947359470094 | erot = 2.15427252360417 | epot = -21.7268035908356 | etot = -17.877795120222
-957000 ekin = 1.75579814865835 | erot = 1.63901039608816 | epot = -21.7007270322021 | etot = -18.3059184874556
-958000 ekin = 1.59869777656518 | erot = 2.20104985114387 | epot = -21.7023937250484 | etot = -17.9026460973393
-959000 ekin = 2.58438881562723 | erot = 2.4897790743314 | epot = -21.7153511733982 | etot = -16.6411832834396
-960000 ekin = 2.53916903929275 | erot = 2.05995138561217 | epot = -21.7134163297426 | etot = -17.1142959048376
-961000 ekin = 2.28282707786747 | erot = 2.18347157951508 | epot = -21.7152390799839 | etot = -17.2489404226013
-962000 ekin = 1.65520100959905 | erot = 3.51416445242778 | epot = -21.7329558565077 | etot = -16.5635903944808
-963000 ekin = 1.99568689924178 | erot = 1.50126173817714 | epot = -21.6847527677603 | etot = -18.1878041303414
-964000 ekin = 2.18616111169191 | erot = 2.27601428306195 | epot = -21.6212716735791 | etot = -17.1590962788252
-965000 ekin = 2.12688674785305 | erot = 2.31141713690627 | epot = -21.6018715374843 | etot = -17.163567652725
-966000 ekin = 3.18043989665768 | erot = 3.42455452205085 | epot = -21.638305203769 | etot = -15.0333107850605
-967000 ekin = 3.07300409154252 | erot = 2.17511749698304 | epot = -21.5951488445701 | etot = -16.3470272560445
-968000 ekin = 2.0866315065553 | erot = 2.13997027735021 | epot = -21.5232721871232 | etot = -17.2966704032177
-969000 ekin = 2.26951411936363 | erot = 2.21822796004341 | epot = -21.4611553284776 | etot = -16.9734132490706
-970000 ekin = 2.4916739659978 | erot = 2.62083774678042 | epot = -21.4077353682587 | etot = -16.2952236554805
-971000 ekin = 2.49745059610599 | erot = 2.64553775005006 | epot = -21.3712924820093 | etot = -16.2283041358532
-972000 ekin = 3.2069302084461 | erot = 2.4701129448845 | epot = -21.3144344371103 | etot = -15.6373912837797
-973000 ekin = 3.3593544808794 | erot = 2.62917582888825 | epot = -21.2433830591837 | etot = -15.2548527494161
-974000 ekin = 2.71069552226069 | erot = 2.13944446989064 | epot = -21.1404268855179 | etot = -16.2902868933666
-975000 ekin = 1.81165819781674 | erot = 2.10218924092727 | epot = -21.0499905566304 | etot = -17.1361431178864
-976000 ekin = 2.36984742020937 | erot = 1.38488988265326 | epot = -20.9803229653516 | etot = -17.2255856624889
-977000 ekin = 2.83728662155799 | erot = 3.02976542728586 | epot = -21.086860961914 | etot = -15.2198089130701
-978000 ekin = 3.14169266917129 | erot = 3.02799812032621 | epot = -21.1408187166748 | etot = -14.9711279271773
-979000 ekin = 3.63725915757345 | erot = 2.47075910077982 | epot = -21.0348329782418 | etot = -14.9268147198885
-980000 ekin = 3.42622785415583 | erot = 3.24164435781271 | epot = -20.9604411583363 | etot = -14.2925689463677
-981000 ekin = 2.9282364939793 | erot = 2.44516658563953 | epot = -20.999389015838 | etot = -15.6259859362192
-982000 ekin = 2.04558911070081 | erot = 2.21302288881358 | epot = -21.0172581853275 | etot = -16.7586461858131
-983000 ekin = 2.56053983213181 | erot = 1.98406283304104 | epot = -21.0054554868711 | etot = -16.4608528216982
-984000 ekin = 2.31455025377677 | erot = 2.58584391470351 | epot = -21.0528748947299 | etot = -16.1524807262496
-985000 ekin = 2.31703817263369 | erot = 2.99965025262556 | epot = -21.1270579315131 | etot = -15.8103695062538
-986000 ekin = 2.05103854432386 | erot = 2.15351550911371 | epot = -21.2182405597612 | etot = -17.0136865063236
-987000 ekin = 2.41899263793245 | erot = 1.58416150281503 | epot = -21.1906087726859 | etot = -17.1874546319384
-988000 ekin = 2.75135283132848 | erot = 2.70498731016258 | epot = -21.09026978368 | etot = -15.6339296421889
-989000 ekin = 2.29408577956131 | erot = 2.8565620534449 | epot = -21.0178170251465 | etot = -15.8671691921403
-990000 ekin = 2.23414139649767 | erot = 2.58987928207186 | epot = -20.9412338597721 | etot = -16.1172131812026
-991000 ekin = 2.20140095465642 | erot = 2.53421928109187 | epot = -20.8284298905317 | etot = -16.0928096547834
-992000 ekin = 1.73516341340694 | erot = 2.49726908126815 | epot = -20.8981414535471 | etot = -16.665708958872
-993000 ekin = 1.38883779880923 | erot = 1.96818984395136 | epot = -20.9939445972526 | etot = -17.6369169544921
-994000 ekin = 1.48978908674572 | erot = 2.95636513336705 | epot = -21.0608370227911 | etot = -16.6146828026783
-995000 ekin = 2.31404204513712 | erot = 1.67482961392507 | epot = -21.1264761824825 | etot = -17.1376045234203
-996000 ekin = 2.8977650484701 | erot = 2.85063328331352 | epot = -21.0879631716189 | etot = -15.3395648398352
-997000 ekin = 3.12980664910276 | erot = 2.14994147346884 | epot = -21.0789162715404 | etot = -15.7991681489688
-998000 ekin = 2.21592279552963 | erot = 3.03017611615787 | epot = -20.9989402817529 | etot = -15.7528413700654
-999000 ekin = 2.60947995309596 | erot = 1.73829419308785 | epot = -20.9136108602423 | etot = -16.5658367140585
-1000000 ekin = 2.32269547490305 | erot = 2.87794942105203 | epot = -20.9071852604882 | etot = -15.7065403645331
- 1000000 0.10323091 -1.356822 0.050122912 -1.1615306 -8.852818e-05
-Loop time of 33.1901 on 4 procs for 1000000 steps with 16 atoms
-
-Performance: 26031.848 tau/day, 30129.454 timesteps/s
-99.5% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.5594 | 12.197 | 22.984 | 287.1 | 36.75
-Bond | 0.088184 | 0.40908 | 0.68101 | 42.5 | 1.23
-Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 2.0155 | 2.194 | 2.4681 | 11.3 | 6.61
-Output | 1.6928e-05 | 2.3246e-05 | 2.5988e-05 | 0.0 | 0.00
-Modify | 0.2003 | 2.7296 | 5.1641 | 131.4 | 8.22
-Other | | 15.66 | | | 47.19
-
-Nlocal: 4 ave 8 max 0 min
-Histogram: 1 1 0 0 0 0 0 0 1 1
-Nghost: 9 ave 10 max 8 min
-Histogram: 1 0 0 0 0 2 0 0 0 1
-Neighs: 34.5 ave 67 max 0 min
-Histogram: 1 1 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 138
-Ave neighs/atom = 8.625
-Ave special neighs/atom = 3.75
-Neighbor list builds = 0
-Dangerous builds = 0
-
-#write_restart config.${number}.*
-Total wall time: 0:00:33
diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.1
new file mode 100644
index 0000000000..56f1b72277
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.1
@@ -0,0 +1,172 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+variable number equal 2
+variable ofreq equal 1000
+variable efreq equal 1000
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex2
+ orthogonal box = (-20 -20 -20) to (20 20 20)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 16 atoms
+ reading velocities ...
+ 16 velocities
+ 16 ellipsoids
+ scanning bonds ...
+ 2 = max bonds/atom
+ reading bonds ...
+ 13 bonds
+ 2 = max # of 1-2 neighbors
+ 2 = max # of 1-3 neighbors
+ 4 = max # of 1-4 neighbors
+ 6 = max # of special neighbors
+
+set atom * mass 3.1575
+ 16 settings made for mass
+
+group all type 1 4
+16 atoms in group all
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna/fene
+bond_coeff * 2.0 0.25 0.7525
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk
+pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
+pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65
+
+# NVE ensemble
+#fix 1 all nve/dot
+fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
+#fix 1 all nve/asphere
+#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+#compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+#dump_modify out sort id
+#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le"
+
+run 10000
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 1.92828
+ ghost atom cutoff = 1.92828
+ binsize = 0.964142, bins = 42 42 42
+ 5 neighbor lists, perpetual/occasional/extra = 5 0 0
+ (1) pair oxdna/excv, perpetual
+ attributes: half, newton off
+ pair build: half/bin/newtoff
+ stencil: half/bin/3d/newtoff
+ bin: standard
+ (2) pair oxdna/stk, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+ (3) pair oxdna/hbond, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+ (4) pair oxdna/xstk, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+ (5) pair oxdna/coaxstk, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+Per MPI rank memory allocation (min/avg/max) = 2.861 | 2.861 | 2.861 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 0 -1.5402493 0.0070469125 -1.5332024 -8.5641987e-05
+1000 ekin = 1.54234964773389 | erot = 1.71563526070267 | epot = -24.5477045187653 | etot = -21.2897196103287
+2000 ekin = 1.85988866919215 | erot = 1.9424302796508 | epot = -24.4843044999595 | etot = -20.6819855511165
+3000 ekin = 2.68354339452998 | erot = 2.14216528317607 | epot = -24.4019350693561 | etot = -19.57622639165
+4000 ekin = 2.04461800191989 | erot = 1.49015219763162 | epot = -24.2959428773347 | etot = -20.7611726777832
+5000 ekin = 1.76794859210155 | erot = 2.54289684465818 | epot = -24.2337587736863 | etot = -19.9229133369266
+6000 ekin = 3.1106424806079 | erot = 2.04409805200892 | epot = -24.1585729744133 | etot = -19.0038324417964
+7000 ekin = 3.21360097519306 | erot = 2.71941303605722 | epot = -24.0566262531609 | etot = -18.1236122419107
+8000 ekin = 2.82489935901743 | erot = 2.66790555575696 | epot = -24.0194805097633 | etot = -18.526675594989
+9000 ekin = 2.69381302856378 | erot = 2.59107820129446 | epot = -23.9216126050554 | etot = -18.6367213751972
+10000 ekin = 2.65765007662471 | erot = 1.95562671446597 | epot = -23.7978334881241 | etot = -19.1845566970334
+ 10000 0.11811778 -1.4992295 0.011864944 -1.3212615 -0.00013416809
+Loop time of 0.295538 on 1 procs for 10000 steps with 16 atoms
+
+Performance: 29234.801 tau/day, 33836.575 timesteps/s
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.20959 | 0.20959 | 0.20959 | 0.0 | 70.92
+Bond | 0.0073669 | 0.0073669 | 0.0073669 | 0.0 | 2.49
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.0016472 | 0.0016472 | 0.0016472 | 0.0 | 0.56
+Output | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.00
+Modify | 0.073117 | 0.073117 | 0.073117 | 0.0 | 24.74
+Other | | 0.003813 | | | 1.29
+
+Nlocal: 16 ave 16 max 16 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 88 ave 88 max 88 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 88
+Ave neighs/atom = 5.5
+Ave special neighs/atom = 3.75
+Neighbor list builds = 0
+Dangerous builds = 0
+
+#write_restart config.${number}.*
+Total wall time: 0:00:00
diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.4
new file mode 100644
index 0000000000..5cb953cd8c
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.4
@@ -0,0 +1,172 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+variable number equal 2
+variable ofreq equal 1000
+variable efreq equal 1000
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex2
+ orthogonal box = (-20 -20 -20) to (20 20 20)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 16 atoms
+ reading velocities ...
+ 16 velocities
+ 16 ellipsoids
+ scanning bonds ...
+ 2 = max bonds/atom
+ reading bonds ...
+ 13 bonds
+ 2 = max # of 1-2 neighbors
+ 2 = max # of 1-3 neighbors
+ 4 = max # of 1-4 neighbors
+ 6 = max # of special neighbors
+
+set atom * mass 3.1575
+ 16 settings made for mass
+
+group all type 1 4
+16 atoms in group all
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna/fene
+bond_coeff * 2.0 0.25 0.7525
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk
+pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
+pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65
+
+# NVE ensemble
+#fix 1 all nve/dot
+fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
+#fix 1 all nve/asphere
+#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+#compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+#dump_modify out sort id
+#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le"
+
+run 10000
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 1.92828
+ ghost atom cutoff = 1.92828
+ binsize = 0.964142, bins = 42 42 42
+ 5 neighbor lists, perpetual/occasional/extra = 5 0 0
+ (1) pair oxdna/excv, perpetual
+ attributes: half, newton off
+ pair build: half/bin/newtoff
+ stencil: half/bin/3d/newtoff
+ bin: standard
+ (2) pair oxdna/stk, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+ (3) pair oxdna/hbond, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+ (4) pair oxdna/xstk, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+ (5) pair oxdna/coaxstk, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.648 | 7.83 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 0 -1.5402493 0.0070469125 -1.5332024 -8.5641987e-05
+1000 ekin = 1.34565986428024 | erot = 2.31051421234078 | epot = -24.5061991591502 | etot = -20.8500250825292
+2000 ekin = 2.15911766687235 | erot = 2.16031365874707 | epot = -24.4723177103698 | etot = -20.1528863847504
+3000 ekin = 3.26561948796015 | erot = 2.75651822936604 | epot = -24.412573068346 | etot = -18.3904353510198
+4000 ekin = 1.92438809241066 | erot = 2.12016940074985 | epot = -24.3496233970111 | etot = -20.3050659038506
+5000 ekin = 1.35986357015476 | erot = 1.99413493074226 | epot = -24.2789445616949 | etot = -20.9249460607979
+6000 ekin = 2.19432475124593 | erot = 1.74281260409078 | epot = -24.2128064295788 | etot = -20.2756690742421
+7000 ekin = 2.65619274477635 | erot = 1.74094257048458 | epot = -24.1673462333493 | etot = -19.7702109180883
+8000 ekin = 2.51333548501168 | erot = 2.34649854571051 | epot = -24.0812769481836 | etot = -19.2214429174614
+9000 ekin = 2.24506493169711 | erot = 2.0652555461504 | epot = -23.9906736063989 | etot = -19.6803531285514
+10000 ekin = 2.36632635249862 | erot = 1.7959247176153 | epot = -23.9002627850602 | etot = -19.7380117149463
+ 10000 0.10517006 -1.5057137 0.011947302 -1.345871 -9.5924016e-05
+Loop time of 0.251867 on 4 procs for 10000 steps with 16 atoms
+
+Performance: 34303.820 tau/day, 39703.495 timesteps/s
+97.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.0035377 | 0.092047 | 0.17435 | 26.0 | 36.55
+Bond | 0.00065637 | 0.0031857 | 0.0053554 | 3.8 | 1.26
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.013929 | 0.01497 | 0.015733 | 0.6 | 5.94
+Output | 5.0783e-05 | 5.2691e-05 | 5.3883e-05 | 0.0 | 0.02
+Modify | 0.0013576 | 0.020825 | 0.040231 | 11.8 | 8.27
+Other | | 0.1208 | | | 47.96
+
+Nlocal: 4 ave 8 max 0 min
+Histogram: 1 1 0 0 0 0 0 0 1 1
+Nghost: 9 ave 10 max 8 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+Neighs: 34.5 ave 67 max 0 min
+Histogram: 1 1 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 138
+Ave neighs/atom = 8.625
+Ave special neighs/atom = 3.75
+Neighbor list builds = 0
+Dangerous builds = 0
+
+#write_restart config.${number}.*
+Total wall time: 0:00:00
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/input.duplex1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1
similarity index 99%
rename from examples/USER/cgdna/examples/oxDNA2/duplex1/input.duplex1
rename to examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1
index 366e5db67a..5260e51330 100644
--- a/examples/USER/cgdna/examples/oxDNA2/duplex1/input.duplex1
+++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1
@@ -73,6 +73,6 @@ fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${e
#dump_modify out sort id
#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le"
-run 1000000
+run 10000
#write_restart config.${number}.*
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.1
deleted file mode 100644
index 25c705daf8..0000000000
--- a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.1
+++ /dev/null
@@ -1,1167 +0,0 @@
-LAMMPS (24 Mar 2017)
-variable number equal 1
-variable ofreq equal 1000
-variable efreq equal 1000
-
-units lj
-
-dimension 3
-
-newton off
-
-boundary p p p
-
-atom_style hybrid bond ellipsoid
-atom_modify sort 0 1.0
-
-# Pair interactions require lists of neighbours to be calculated
-neighbor 1.0 bin
-neigh_modify every 1 delay 0 check yes
-
-read_data data.duplex1
- orthogonal box = (-20 -20 -20) to (20 20 20)
- 1 by 1 by 1 MPI processor grid
- reading atoms ...
- 10 atoms
- reading velocities ...
- 10 velocities
- 10 ellipsoids
- scanning bonds ...
- 2 = max bonds/atom
- reading bonds ...
- 8 bonds
- 2 = max # of 1-2 neighbors
- 2 = max # of 1-3 neighbors
- 2 = max # of 1-4 neighbors
- 4 = max # of special neighbors
-
-set atom * mass 3.1575
- 10 settings made for mass
-
-group all type 1 4
-10 atoms in group all
-
-# oxDNA bond interactions - FENE backbone
-bond_style oxdna2/fene
-bond_coeff * 2.0 0.25 0.7564
-
-# oxDNA pair interactions
-pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh
-pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
-pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
-pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
-pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793
-pair_coeff * * oxdna2/dh 0.1 1.0 0.815
-
-# NVE ensemble
-fix 1 all nve/dot
-#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
-#fix 1 all nve/asphere
-#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10
-
-timestep 1e-5
-
-#comm_style tiled
-#fix 3 all balance 10000 1.1 rcb
-
-#compute mol all chunk/atom molecule
-#compute mychunk all vcm/chunk mol
-#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
-
-#dump pos all xyz ${ofreq} traj.${number}.xyz
-
-#compute quat all property/atom quatw quati quatj quatk
-#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
-#dump_modify quat sort id
-#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le"
-
-compute erot all erotate/asphere
-compute ekin all ke
-compute epot all pe
-variable erot equal c_erot
-variable ekin equal c_ekin
-variable epot equal c_epot
-variable etot equal c_erot+c_ekin+c_epot
-fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-
-#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
-#dump_modify out sort id
-#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le"
-
-run 1000000
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2.6274
- ghost atom cutoff = 2.6274
- binsize = 1.3137, bins = 31 31 31
- 6 neighbor lists, perpetual/occasional/extra = 6 0 0
- (1) pair oxdna2/excv, perpetual
- attributes: half, newton off
- pair build: half/bin/newtoff
- stencil: half/bin/3d/newtoff
- bin: standard
- (2) pair oxdna2/stk, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
- (3) pair oxdna2/hbond, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
- (4) pair oxdna2/xstk, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
- (5) pair oxdna2/coaxstk, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
- (6) pair oxdna2/dh, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
-Per MPI rank memory allocation (min/avg/max) = 3.023 | 3.023 | 3.023 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 0 -1.4712768 0.009525411 -1.4617514 -5.8922361e-05
-1000 ekin = 0.00113086229080528 | erot = 0.0043101016040658 | epot = -14.6229549982368 | etot = -14.617514034342
-2000 ekin = 0.0044853322434243 | erot = 0.0171407706505008 | epot = -14.6391401372615 | etot = -14.6175140343675
-3000 ekin = 0.00995035259649285 | erot = 0.0381961780846484 | epot = -14.6656605650904 | etot = -14.6175140344093
-4000 ekin = 0.0173418024862054 | erot = 0.0669935184860634 | epot = -14.7018493554381 | etot = -14.6175140344659
-5000 ekin = 0.0264109356286075 | erot = 0.102878288094517 | epot = -14.7468032582586 | etot = -14.6175140345355
-6000 ekin = 0.0368533113591442 | erot = 0.14504542056987 | epot = -14.7994127665447 | etot = -14.6175140346157
-7000 ekin = 0.0483200640564843 | erot = 0.192565862515508 | epot = -14.8583999612756 | etot = -14.6175140347036
-8000 ekin = 0.0604312317605998 | erot = 0.244417870131508 | epot = -14.9223631366883 | etot = -14.6175140347962
-9000 ekin = 0.0727907119671751 | erot = 0.299521949931839 | epot = -14.989826696789 | etot = -14.6175140348899
-10000 ekin = 0.0850022498875221 | erot = 0.356777997217902 | epot = -15.0592942820869 | etot = -14.6175140349815
-11000 ekin = 0.0966857134041704 | erot = 0.415102860829614 | epot = -15.1293026093013 | etot = -14.6175140350675
-12000 ekin = 0.107492790688446 | erot = 0.473466334178045 | epot = -15.1984731600115 | etot = -14.617514035145
-13000 ekin = 0.117121180381715 | erot = 0.530923485009724 | epot = -15.2655587006029 | etot = -14.6175140352115
-14000 ekin = 0.125326348459166 | erot = 0.586641324447693 | epot = -15.329481708172 | etot = -14.6175140352651
-15000 ekin = 0.131930017119452 | erot = 0.639918104234695 | epot = -15.389362156659 | etot = -14.6175140353048
-16000 ekin = 0.136824741331535 | erot = 0.690194029501056 | epot = -15.4445328061632 | etot = -14.6175140353306
-17000 ekin = 0.139974218116303 | erot = 0.73705286614779 | epot = -15.4945411196072 | etot = -14.6175140353432
-18000 ekin = 0.141409342139924 | erot = 0.780214750583505 | epot = -15.5391381280674 | etot = -14.617514035344
-19000 ekin = 0.14122042490348 | erot = 0.819521373491594 | epot = -15.5782558337303 | etot = -14.6175140353352
-20000 ekin = 0.139546371890615 | erot = 0.854915474127934 | epot = -15.6119758813378 | etot = -14.6175140353193
-21000 ekin = 0.136561897558623 | erot = 0.886417110947779 | epot = -15.6404930438051 | etot = -14.6175140352987
-22000 ekin = 0.132464002543739 | erot = 0.914099368829953 | epot = -15.6640774066495 | etot = -14.6175140352758
-23000 ekin = 0.127458921012922 | erot = 0.938065991541773 | epot = -15.6830389478072 | etot = -14.6175140352525
-24000 ekin = 0.121750582423385 | erot = 0.958432936326242 | epot = -15.6976975539802 | etot = -14.6175140352305
-25000 ekin = 0.115531361418989 | erot = 0.97531514293118 | epot = -15.7083605395609 | etot = -14.6175140352107
-26000 ekin = 0.108975565586104 | erot = 0.988819027952036 | epot = -15.7153086287315 | etot = -14.6175140351934
-27000 ekin = 0.102235785319049 | erot = 0.999040485514132 | epot = -15.7187903060115 | etot = -14.6175140351783
-28000 ekin = 0.095441943431881 | erot = 1.00606759140964 | epot = -15.7190235700066 | etot = -14.6175140351651
-29000 ekin = 0.0887026587343887 | erot = 1.00998681843601 | epot = -15.7162035123233 | etot = -14.6175140351529
-30000 ekin = 0.0821083868014372 | erot = 1.01089138149893 | epot = -15.7105138034411 | etot = -14.6175140351407
-31000 ekin = 0.0757357206087773 | erot = 1.00889031641317 | epot = -15.7021400721498 | etot = -14.6175140351278
-32000 ekin = 0.0696522149388972 | erot = 1.00411701389994 | epot = -15.691283263952 | etot = -14.6175140351132
-33000 ekin = 0.0639211300028632 | erot = 0.996736133735177 | epot = -15.6781712988344 | etot = -14.6175140350964
-34000 ekin = 0.0586055597939536 | erot = 0.986948071943124 | epot = -15.6630676668141 | etot = -14.617514035077
-35000 ekin = 0.0537715085519321 | erot = 0.97499041461744 | epot = -15.6462759582244 | etot = -14.617514035055
-36000 ekin = 0.0494895953264297 | erot = 0.961136064967259 | epot = -15.6281396953245 | etot = -14.6175140350308
-37000 ekin = 0.0458351949405726 | erot = 0.945687966086967 | epot = -15.6090371960325 | etot = -14.617514035005
-38000 ekin = 0.0428869588016531 | erot = 0.928970560852795 | epot = -15.5893715546332 | etot = -14.6175140349787
-39000 ekin = 0.0407237982122988 | erot = 0.9113183396798 | epot = -15.5695561728451 | etot = -14.617514034953
-40000 ekin = 0.0394205547754457 | erot = 0.893062038097747 | epot = -15.5499966278026 | etot = -14.6175140349294
-41000 ekin = 0.0390427256107104 | erot = 0.874513269990878 | epot = -15.5310700305109 | etot = -14.6175140349093
-42000 ekin = 0.0396407506458402 | erot = 0.855948622306271 | epot = -15.5131034078461 | etot = -14.617514034894
-43000 ekin = 0.0412444930542154 | erot = 0.837594480923697 | epot = -15.4963530088628 | etot = -14.6175140348849
-44000 ekin = 0.0438586280730372 | erot = 0.819614069272971 | epot = -15.4809867322287 | etot = -14.6175140348826
-45000 ekin = 0.0474596621516281 | erot = 0.802098297010783 | epot = -15.4670719940501 | etot = -14.6175140348877
-46000 ekin = 0.0519951857192148 | erot = 0.785061947877571 | epot = -15.4545711684965 | etot = -14.6175140348997
-47000 ekin = 0.0573856747191636 | erot = 0.76844639238657 | epot = -15.4433461020232 | etot = -14.6175140349174
-48000 ekin = 0.0635286843632004 | erot = 0.75212933501618 | epot = -15.433172054319 | etot = -14.6175140349396
-49000 ekin = 0.070304673538874 | erot = 0.735941123250837 | epot = -15.4237598317539 | etot = -14.6175140349642
-50000 ekin = 0.0775831019857076 | erot = 0.719686007781425 | epot = -15.4147831447563 | etot = -14.6175140349892
-51000 ekin = 0.0852270843845694 | erot = 0.703165726695028 | epot = -15.4059068460928 | etot = -14.6175140350132
-52000 ekin = 0.0930950223451647 | erot = 0.686202231166125 | epot = -15.396811288546 | etot = -14.6175140350347
-53000 ekin = 0.101038429252995 | erot = 0.668656546988927 | epot = -15.3872090112954 | etot = -14.6175140350535
-54000 ekin = 0.10889654098061 | erot = 0.650441726174306 | epot = -15.3768523022246 | etot = -14.6175140350697
-55000 ekin = 0.116489881626234 | erot = 0.631529329348001 | epot = -15.3655332460579 | etot = -14.6175140350836
-56000 ekin = 0.12361610349192 | erot = 0.611950383382611 | epot = -15.35308052197 | etot = -14.6175140350954
-57000 ekin = 0.130051530401153 | erot = 0.591792721317295 | epot = -15.3393582868232 | etot = -14.6175140351048
-58000 ekin = 0.135560625193501 | erot = 0.571196690673292 | epot = -15.3242713509773 | etot = -14.6175140351105
-59000 ekin = 0.139913350827135 | erot = 0.550350463180279 | epot = -15.307777849119 | etot = -14.6175140351115
-60000 ekin = 0.142907875045794 | erot = 0.529485019662529 | epot = -15.2899069298147 | etot = -14.6175140351063
-61000 ekin = 0.144394224777542 | erot = 0.508867904998907 | epot = -15.2707761648706 | etot = -14.6175140350941
-62000 ekin = 0.144294003785763 | erot = 0.488794507592477 | epot = -15.2506025464531 | etot = -14.6175140350748
-63000 ekin = 0.142612256998146 | erot = 0.469576039421557 | epot = -15.2297023314688 | etot = -14.6175140350491
-64000 ekin = 0.139439544726902 | erot = 0.45152434495459 | epot = -15.2084779247003 | etot = -14.6175140350188
-65000 ekin = 0.134944526553566 | erot = 0.434934714913839 | epot = -15.1873932764535 | etot = -14.6175140349861
-66000 ekin = 0.129359146358223 | erot = 0.420068607767106 | epot = -15.1669417890788 | etot = -14.6175140349535
-67000 ekin = 0.122959458764236 | erot = 0.407138362059705 | epot = -15.1476118557469 | etot = -14.617514034923
-68000 ekin = 0.116045210525559 | erot = 0.396295631876262 | epot = -15.1298548772986 | etot = -14.6175140348968
-69000 ekin = 0.108920722072365 | erot = 0.38762458997195 | epot = -15.1140593469202 | etot = -14.6175140348758
-70000 ekin = 0.101878740729572 | erot = 0.381140173640836 | epot = -15.1005329492313 | etot = -14.6175140348609
-71000 ekin = 0.0951880561484016 | erot = 0.376791007701538 | epot = -15.0894930987019 | etot = -14.617514034852
-72000 ekin = 0.0890849677261927 | erot = 0.374466237250371 | epot = -15.0810652398255 | etot = -14.6175140348489
-73000 ekin = 0.0837682427021612 | erot = 0.374005347599889 | epot = -15.0752876251531 | etot = -14.617514034851
-74000 ekin = 0.0793969849744096 | erot = 0.375210076750601 | epot = -15.0721210965825 | etot = -14.6175140348575
-75000 ekin = 0.0760907865069267 | erot = 0.377857644572265 | epot = -15.0714624659463 | etot = -14.6175140348671
-76000 ekin = 0.0739315834908328 | erot = 0.381714646755152 | epot = -15.0731602651247 | etot = -14.6175140348788
-77000 ekin = 0.0729667273608161 | erot = 0.386551032956121 | epot = -15.0770317952083 | etot = -14.6175140348914
-78000 ekin = 0.073212865507933 | erot = 0.392153586683229 | epot = -15.0828804870951 | etot = -14.617514034904
-79000 ekin = 0.074660287835072 | erot = 0.398338263929461 | epot = -15.09051258668 | etot = -14.6175140349155
-80000 ekin = 0.0772774298944847 | erot = 0.404960669863083 | epot = -15.0997521346826 | etot = -14.6175140349251
-81000 ekin = 0.0810152396746107 | erot = 0.411923913359048 | epot = -15.1104531879657 | etot = -14.617514034932
-82000 ekin = 0.0858111278279411 | erot = 0.419183131304986 | epot = -15.1225082940691 | etot = -14.6175140349362
-83000 ekin = 0.0915922459205373 | erot = 0.426746154030553 | epot = -15.1358524348887 | etot = -14.6175140349376
-84000 ekin = 0.0982778862653023 | erot = 0.434670094582779 | epot = -15.1504620157846 | etot = -14.6175140349365
-85000 ekin = 0.105780875252123 | erot = 0.443054055542032 | epot = -15.1663489657278 | etot = -14.6175140349337
-86000 ekin = 0.114007936320491 | erot = 0.452028591870552 | epot = -15.183550563121 | etot = -14.6175140349299
-87000 ekin = 0.122859117093021 | erot = 0.461742961599068 | epot = -15.2021161136185 | etot = -14.6175140349264
-88000 ekin = 0.132226490250365 | erot = 0.472351454260961 | epot = -15.2220919794351 | etot = -14.6175140349238
-89000 ekin = 0.14199243043518 | erot = 0.484000150228927 | epot = -15.2435066155872 | etot = -14.6175140349231
-90000 ekin = 0.152027823848745 | erot = 0.49681531383988 | epot = -15.2663571726137 | etot = -14.6175140349251
-91000 ekin = 0.162190574344125 | erot = 0.510894287760631 | epot = -15.2905988970349 | etot = -14.6175140349302
-92000 ekin = 0.172324730223241 | erot = 0.526299304076712 | epot = -15.3161380692387 | etot = -14.6175140349387
-93000 ekin = 0.182260479602514 | erot = 0.543054150883983 | epot = -15.342828665437 | etot = -14.6175140349505
-94000 ekin = 0.191815166424497 | erot = 0.561143224560487 | epot = -15.3704724259505 | etot = -14.6175140349655
-95000 ekin = 0.200795384589871 | erot = 0.580512230413669 | epot = -15.398821649987 | etot = -14.6175140349834
-96000 ekin = 0.209000133284301 | erot = 0.601069706845445 | epot = -15.4275838751336 | etot = -14.6175140350039
-97000 ekin = 0.216224974983076 | erot = 0.622688639933065 | epot = -15.4564276499427 | etot = -14.6175140350266
-98000 ekin = 0.222267131485452 | erot = 0.645207670246426 | epot = -15.4849888367829 | etot = -14.617514035051
-99000 ekin = 0.226931474008822 | erot = 0.668431711040234 | epot = -15.5128772201258 | etot = -14.6175140350768
-100000 ekin = 0.230037392185194 | erot = 0.692132125756912 | epot = -15.5396835530455 | etot = -14.6175140351034
-101000 ekin = 0.231426538774339 | erot = 0.716046886549487 | epot = -15.5649874604541 | etot = -14.6175140351302
-102000 ekin = 0.230971416186116 | erot = 0.739881303910906 | epot = -15.5883667552535 | etot = -14.6175140351565
-103000 ekin = 0.228584676860968 | erot = 0.763309953365433 | epot = -15.6094086654079 | etot = -14.6175140351815
-104000 ekin = 0.224228843046698 | erot = 0.785980326921886 | epot = -15.6277232051725 | etot = -14.6175140352039
-105000 ekin = 0.217925953180593 | erot = 0.807518535460022 | epot = -15.6429585238635 | etot = -14.6175140352229
-106000 ekin = 0.209766205881976 | erot = 0.827537066837565 | epot = -15.6548173079567 | etot = -14.6175140352372
-107000 ekin = 0.19991466311948 | erot = 0.845644346598459 | epot = -15.6630730449638 | etot = -14.6175140352459
-108000 ekin = 0.188614735691129 | erot = 0.861455562303715 | epot = -15.6675843332431 | etot = -14.6175140352483
-109000 ekin = 0.176187061061687 | erot = 0.874603999194433 | epot = -15.6683050955002 | etot = -14.6175140352441
-110000 ekin = 0.163022626611995 | erot = 0.88475208463374 | epot = -15.6652887464792 | etot = -14.6175140352335
-111000 ekin = 0.14956938211077 | erot = 0.89160140093568 | epot = -15.6586848182637 | etot = -14.6175140352173
-112000 ekin = 0.136312261124986 | erot = 0.8949011206007 | epot = -15.6487274169225 | etot = -14.6175140351968
-113000 ekin = 0.123747404857758 | erot = 0.894454602033368 | epot = -15.6357160420648 | etot = -14.6175140351736
-114000 ekin = 0.112352324429831 | erot = 0.890124196452667 | epot = -15.6199905560322 | etot = -14.6175140351497
-115000 ekin = 0.102554569787556 | erot = 0.881834585426713 | epot = -15.6019031903412 | etot = -14.6175140351269
-116000 ekin = 0.0947020047096738 | erot = 0.869575126614186 | epot = -15.5817911664307 | etot = -14.6175140351068
-117000 ekin = 0.0890378681937318 | erot = 0.853401690493949 | epot = -15.559953593778 | etot = -14.6175140350903
-118000 ekin = 0.0856833736308548 | erot = 0.833438318818926 | epot = -15.5366357275277 | etot = -14.6175140350779
-119000 ekin = 0.0846297171118248 | erot = 0.809878764032089 | epot = -15.5120225162133 | etot = -14.6175140350694
-120000 ekin = 0.0857402026936468 | erot = 0.782987649501416 | epot = -15.4862418872589 | etot = -14.6175140350638
-121000 ekin = 0.088761978164944 | erot = 0.753100709615785 | epot = -15.4593767228408 | etot = -14.61751403506
-122000 ekin = 0.0933458418336512 | erot = 0.720623403982127 | epot = -15.4314832808722 | etot = -14.6175140350564
-123000 ekin = 0.0990718975139699 | erot = 0.68602719834959 | epot = -15.4026131309152 | etot = -14.6175140350516
-124000 ekin = 0.105478567535099 | erot = 0.649842971567299 | epot = -15.3728355741467 | etot = -14.6175140350443
-125000 ekin = 0.112092583657528 | erot = 0.61265130691034 | epot = -15.3422579256011 | etot = -14.6175140350332
-126000 ekin = 0.118457948670349 | erot = 0.575069793125981 | epot = -15.3110417768144 | etot = -14.617514035018
-127000 ekin = 0.124162352097832 | erot = 0.537737821903371 | epot = -15.2794142089993 | etot = -14.6175140349981
-128000 ekin = 0.128860000475183 | erot = 0.501299660072983 | epot = -15.2476736955218 | etot = -14.6175140349736
-129000 ekin = 0.132290197681538 | erot = 0.466386755141783 | epot = -15.2161909877681 | etot = -14.6175140349448
-130000 ekin = 0.134291248323408 | erot = 0.433600287194685 | epot = -15.1854055704302 | etot = -14.6175140349121
-131000 ekin = 0.134809368079367 | erot = 0.403494917851113 | epot = -15.1558183208069 | etot = -14.6175140348764
-132000 ekin = 0.133902311413259 | erot = 0.376564532721602 | epot = -15.1279808789733 | etot = -14.6175140348385
-133000 ekin = 0.131737425950174 | erot = 0.353230559449875 | epot = -15.1024820201993 | etot = -14.6175140347993
-134000 ekin = 0.128583872250139 | erot = 0.333833200745338 | epot = -15.0799311077557 | etot = -14.6175140347602
-135000 ekin = 0.124798858319487 | erot = 0.31862567876175 | epot = -15.0609385718037 | etot = -14.6175140347224
-136000 ekin = 0.12080796695122 | erot = 0.307771366705934 | epot = -15.0460933683448 | etot = -14.6175140346877
-137000 ekin = 0.117080018573556 | erot = 0.301343503849859 | epot = -15.0359375570811 | etot = -14.6175140346577
-138000 ekin = 0.114097404451637 | erot = 0.299327064918768 | epot = -15.0309385040046 | etot = -14.6175140346342
-139000 ekin = 0.112323403877397 | erot = 0.301622293047273 | epot = -15.0314597315437 | etot = -14.6175140346191
-140000 ekin = 0.112168587317134 | erot = 0.308049410073558 | epot = -15.0377320320047 | etot = -14.617514034614
-141000 ekin = 0.113958896787483 | erot = 0.318354084563277 | epot = -15.0498270159712 | etot = -14.6175140346204
-142000 ekin = 0.117908250110044 | erot = 0.332213334114174 | epot = -15.0676356188633 | etot = -14.6175140346391
-143000 ekin = 0.124098500240116 | erot = 0.349241744868859 | epot = -15.0908542797794 | etot = -14.6175140346704
-144000 ekin = 0.132469049162244 | erot = 0.36899804234383 | epot = -15.1189811262199 | etot = -14.6175140347138
-145000 ekin = 0.142817534773294 | erot = 0.390992018433025 | epot = -15.1513235879745 | etot = -14.6175140347682
-146000 ekin = 0.154812002594044 | erot = 0.414692148538822 | epot = -15.1870181859643 | etot = -14.6175140348315
-147000 ekin = 0.168013608208165 | erot = 0.43953414756317 | epot = -15.2250617906724 | etot = -14.6175140349011
-148000 ekin = 0.181907755044192 | erot = 0.46493071599216 | epot = -15.2643525060103 | etot = -14.617514034974
-149000 ekin = 0.195940689918404 | erot = 0.490282644230507 | epot = -15.3037373691959 | etot = -14.6175140350469
-150000 ekin = 0.209558115498161 | erot = 0.514991307802203 | epot = -15.3420634584171 | etot = -14.6175140351168
-151000 ekin = 0.222242375358722 | erot = 0.538472447669863 | epot = -15.3782288582089 | etot = -14.6175140351803
-152000 ekin = 0.233545181100895 | erot = 0.560170967504241 | epot = -15.4112301838403 | etot = -14.6175140352351
-153000 ekin = 0.243113638171897 | erot = 0.579575715963473 | epot = -15.4402033894145 | etot = -14.6175140352791
-154000 ekin = 0.250708030719563 | erot = 0.596234520730074 | epot = -15.4644565867606 | etot = -14.617514035311
-155000 ekin = 0.256210874594961 | erot = 0.609768185048496 | epot = -15.4834930949732 | etot = -14.6175140353298
-156000 ekin = 0.259627463842806 | erot = 0.619882772314079 | epot = -15.4970242714923 | etot = -14.6175140353354
-157000 ekin = 0.26107875673392 | erot = 0.626379517381585 | epot = -15.5049723094438 | etot = -14.6175140353283
-158000 ekin = 0.260787877594978 | erot = 0.629161788909624 | epot = -15.5074637018139 | etot = -14.6175140353093
-159000 ekin = 0.259061752299553 | erot = 0.628238692725195 | epot = -15.5048144803046 | etot = -14.6175140352799
-160000 ekin = 0.256269476948141 | erot = 0.623725097357881 | epot = -15.4975086095477 | etot = -14.6175140352417
-161000 ekin = 0.252818974262866 | erot = 0.615838055765116 | epot = -15.4861710652245 | etot = -14.6175140351965
-162000 ekin = 0.249133354781009 | erot = 0.604889772114047 | epot = -15.4715371620415 | etot = -14.6175140351465
-163000 ekin = 0.245628201594233 | erot = 0.591277407066157 | epot = -15.4544196437542 | etot = -14.6175140350938
-164000 ekin = 0.242690765770646 | erot = 0.5754701254003 | epot = -15.4356749262112 | etot = -14.6175140350402
-165000 ekin = 0.240661818237773 | erot = 0.557993868664013 | epot = -15.4161697218898 | etot = -14.617514034988
-166000 ekin = 0.239820672159938 | erot = 0.539414388849556 | epot = -15.3967490959484 | etot = -14.6175140349389
-167000 ekin = 0.24037368261711 | erot = 0.520319112884873 | epot = -15.3782068303964 | etot = -14.6175140348944
-168000 ekin = 0.24244635767351 | erot = 0.501298426047331 | epot = -15.3612588185771 | etot = -14.6175140348562
-169000 ekin = 0.246079081489649 | erot = 0.482926967022199 | epot = -15.3465200833372 | etot = -14.6175140348253
-170000 ekin = 0.2512263556708 | erot = 0.465745518941327 | epot = -15.334485909415 | etot = -14.6175140348028
-171000 ekin = 0.257759407502687 | erot = 0.450244072412507 | epot = -15.3255175147045 | etot = -14.6175140347893
-172000 ekin = 0.265471962315305 | erot = 0.436846557572436 | epot = -15.3198325546728 | etot = -14.617514034785
-173000 ekin = 0.274088992052948 | erot = 0.425897760801831 | epot = -15.3175007876449 | etot = -14.6175140347901
-174000 ekin = 0.283278228108448 | erot = 0.417652965987037 | epot = -15.3184452288997 | etot = -14.6175140348042
-175000 ekin = 0.292664164217591 | erot = 0.412270652066437 | epot = -15.3224488511105 | etot = -14.6175140348264
-176000 ekin = 0.301844276744599 | erot = 0.409808663992694 | epot = -15.3291669755931 | etot = -14.6175140348558
-177000 ekin = 0.310407103278429 | erot = 0.410224178772685 | epot = -15.3381453169418 | etot = -14.6175140348907
-178000 ekin = 0.317951707449239 | erot = 0.413377690532346 | epot = -15.3488434329111 | etot = -14.6175140349295
-179000 ekin = 0.324107901132174 | erot = 0.419041092198358 | epot = -15.3606630283006 | etot = -14.6175140349701
-180000 ekin = 0.328556397749118 | erot = 0.426909726006353 | epot = -15.3729801587658 | etot = -14.6175140350103
-181000 ekin = 0.331047834154798 | erot = 0.436618006901549 | epot = -15.3851798761042 | etot = -14.6175140350478
-182000 ekin = 0.331419420115411 | erot = 0.447757936313848 | epot = -15.3966913915096 | etot = -14.6175140350804
-183000 ekin = 0.329607792338432 | erot = 0.459899520064776 | epot = -15.4070213475094 | etot = -14.6175140351062
-184000 ekin = 0.325656516855951 | erot = 0.472611792132538 | epot = -15.4157823441122 | etot = -14.6175140351237
-185000 ekin = 0.319716934488103 | erot = 0.485483030926984 | epot = -15.4227140005474 | etot = -14.6175140351323
-186000 ekin = 0.312041347783061 | erot = 0.498138700397667 | epot = -15.4276940833127 | etot = -14.6175140351319
-187000 ekin = 0.302968200961952 | erot = 0.510255791848641 | epot = -15.4307380279341 | etot = -14.6175140351235
-188000 ekin = 0.292899787357099 | erot = 0.521572552051206 | epot = -15.4319863745165 | etot = -14.6175140351082
-189000 ekin = 0.282274048056294 | erot = 0.531893031493142 | epot = -15.4316811146379 | etot = -14.6175140350885
-190000 ekin = 0.271533034589587 | erot = 0.541086413296707 | epot = -15.4301334829529 | etot = -14.6175140350666
-191000 ekin = 0.261091384545769 | erot = 0.54908161018572 | epot = -15.4276870297764 | etot = -14.6175140350449
-192000 ekin = 0.251308489708551 | erot = 0.555858063434352 | epot = -15.4246805881686 | etot = -14.6175140350257
-193000 ekin = 0.242467771120031 | erot = 0.561433978654736 | epot = -15.4214157847852 | etot = -14.6175140350104
-194000 ekin = 0.2347655816246 | erot = 0.565853352187793 | epot = -15.4181329688123 | etot = -14.6175140349999
-195000 ekin = 0.228310848061445 | erot = 0.569173077812631 | epot = -15.4149979608682 | etot = -14.6175140349941
-196000 ekin = 0.223134890550306 | erot = 0.57145120860725 | epot = -15.4121001341502 | etot = -14.6175140349926
-197000 ekin = 0.219209242156003 | erot = 0.572737138233763 | epot = -15.409460415384 | etot = -14.6175140349943
-198000 ekin = 0.216468062809104 | erot = 0.573064123808166 | epot = -15.4070462216152 | etot = -14.6175140349979
-199000 ekin = 0.214831137522652 | erot = 0.572444258403913 | epot = -15.4047894309289 | etot = -14.6175140350023
-200000 ekin = 0.214223573902254 | erot = 0.57086576066316 | epot = -15.4026033695722 | etot = -14.6175140350067
-201000 ekin = 0.214589119166907 | erot = 0.568292309386801 | epot = -15.4003954635645 | etot = -14.6175140350107
-202000 ekin = 0.215895325602457 | erot = 0.564664121433424 | epot = -15.3980734820503 | etot = -14.6175140350145
-203000 ekin = 0.218130347570136 | erot = 0.559900543318492 | epot = -15.395544925907 | etot = -14.6175140350184
-204000 ekin = 0.221292667473869 | erot = 0.553904074217835 | epot = -15.3927107767149 | etot = -14.6175140350232
-205000 ekin = 0.225376258610798 | erot = 0.546565915588112 | epot = -15.3894562092286 | etot = -14.6175140350297
-206000 ekin = 0.230354397529151 | erot = 0.537773288683187 | epot = -15.3856417212507 | etot = -14.6175140350384
-207000 ekin = 0.236165428414771 | erot = 0.527418806929786 | epot = -15.3810982703936 | etot = -14.617514035049
-208000 ekin = 0.242703261860427 | erot = 0.515412077175151 | epot = -15.3756293740966 | etot = -14.617514035061
-209000 ekin = 0.249814382550021 | erot = 0.501693407691568 | epot = -15.3690218253148 | etot = -14.6175140350732
-210000 ekin = 0.257301864855649 | erot = 0.486249049965564 | epot = -15.361064949905 | etot = -14.6175140350838
-211000 ekin = 0.264935635394273 | erot = 0.469126912720557 | epot = -15.3515765832057 | etot = -14.6175140350909
-212000 ekin = 0.272467183646406 | erot = 0.450451153648061 | epot = -15.3404323723872 | etot = -14.6175140350927
-213000 ekin = 0.279646306736793 | erot = 0.430433702677846 | epot = -15.3275940445023 | etot = -14.6175140350876
-214000 ekin = 0.286237611276688 | erot = 0.409381288017783 | epot = -15.3131329343691 | etot = -14.6175140350746
-215000 ekin = 0.292034643872632 | erot = 0.387696263734527 | epot = -15.2972449426606 | etot = -14.6175140350534
-216000 ekin = 0.296870258152624 | erot = 0.365870567411729 | epot = -15.2802548605889 | etot = -14.6175140350245
-217000 ekin = 0.300622666324868 | erot = 0.344472695102956 | epot = -15.2626093964168 | etot = -14.617514034989
-218000 ekin = 0.303217269541043 | erot = 0.324128407398458 | epot = -15.2448597118882 | etot = -14.6175140349487
-219000 ekin = 0.304624843911682 | erot = 0.305496496152239 | epot = -15.2276353749694 | etot = -14.6175140349055
-220000 ekin = 0.304856982073792 | erot = 0.289241221676068 | epot = -15.2116122386118 | etot = -14.6175140348619
-221000 ekin = 0.303959749544065 | erot = 0.276003133762455 | epot = -15.1974769181266 | etot = -14.61751403482
-222000 ekin = 0.302006434070655 | erot = 0.266369862265548 | epot = -15.1858903311184 | etot = -14.6175140347822
-223000 ekin = 0.299090105490396 | erot = 0.260848208954625 | epot = -15.1774523491954 | etot = -14.6175140347503
-224000 ekin = 0.29531650374511 | erot = 0.259838588557332 | epot = -15.1726691270288 | etot = -14.6175140347264
-225000 ekin = 0.290797600317434 | erot = 0.263612591735795 | epot = -15.1719242267649 | etot = -14.6175140347117
-226000 ekin = 0.285646103232653 | erot = 0.272294318080247 | epot = -15.1754544560203 | etot = -14.6175140347074
-227000 ekin = 0.279971018689074 | erot = 0.285846075011501 | epot = -15.1833311284151 | etot = -14.6175140347145
-228000 ekin = 0.273874374727583 | erot = 0.304059069119542 | epot = -15.1954474785804 | etot = -14.6175140347333
-229000 ekin = 0.267449174159942 | erot = 0.326549807965912 | epot = -15.2115130168895 | etot = -14.6175140347636
-230000 ekin = 0.260778614118952 | erot = 0.352763004039877 | epot = -15.2310556529637 | etot = -14.6175140348048
-231000 ekin = 0.253936564976955 | erot = 0.381981763344646 | epot = -15.2534323631772 | etot = -14.6175140348556
-232000 ekin = 0.24698923084228 | erot = 0.413345683736504 | epot = -15.2778489494931 | etot = -14.6175140349143
-233000 ekin = 0.239997814735683 | erot = 0.445877135783545 | epot = -15.3033889854978 | etot = -14.6175140349785
-234000 ekin = 0.233021891669698 | erot = 0.478515439398703 | epot = -15.3290513661138 | etot = -14.6175140350454
-235000 ekin = 0.226123071286244 | erot = 0.510157919201248 | epot = -15.3537950255994 | etot = -14.6175140351119
-236000 ekin = 0.219368436952614 | erot = 0.539706010633753 | epot = -15.3765884827609 | etot = -14.6175140351745
-237000 ekin = 0.212833212708479 | erot = 0.566113832023268 | epot = -15.3964610799618 | etot = -14.6175140352301
-238000 ekin = 0.206602165162757 | erot = 0.588436180449468 | epot = -15.412552380888 | etot = -14.6175140352757
-239000 ekin = 0.200769360307635 | erot = 0.605872583258753 | epot = -15.4241559788757 | etot = -14.6175140353093
-240000 ekin = 0.195436190928488 | erot = 0.617803458378408 | epot = -15.4307536846362 | etot = -14.6175140353293
-241000 ekin = 0.190707920284559 | erot = 0.623817360381655 | epot = -15.4320393160013 | etot = -14.6175140353351
-242000 ekin = 0.186689132523883 | erot = 0.623726737660644 | epot = -15.4279299055112 | etot = -14.6175140353267
-243000 ekin = 0.18347888087463 | erot = 0.61757185737741 | epot = -15.418564773557 | etot = -14.617514035305
-244000 ekin = 0.181166166759762 | erot = 0.60561292371356 | epot = -15.4042931257446 | etot = -14.6175140352713
-245000 ekin = 0.179826690515581 | erot = 0.588311983398978 | epot = -15.3856527091421 | etot = -14.6175140352276
-246000 ekin = 0.179521473344392 | erot = 0.566306329740652 | epot = -15.3633418382609 | etot = -14.6175140351758
-247000 ekin = 0.180297726608685 | erot = 0.54037552872489 | epot = -15.3381872904519 | etot = -14.6175140351184
-248000 ekin = 0.182192022180427 | erot = 0.511404282992934 | epot = -15.3111103402306 | etot = -14.6175140350572
-249000 ekin = 0.185235475058219 | erot = 0.480343275338998 | epot = -15.2830927853917 | etot = -14.6175140349945
-250000 ekin = 0.18946032457762 | erot = 0.448169956263045 | epot = -15.2551443157728 | etot = -14.6175140349321
-251000 ekin = 0.194907020011059 | erot = 0.415851007133659 | epot = -15.2282720620165 | etot = -14.6175140348718
-252000 ekin = 0.201630699422451 | erot = 0.384307951122869 | epot = -15.2034526853603 | etot = -14.617514034815
-253000 ekin = 0.209705815254746 | erot = 0.354387113740477 | epot = -15.1816069637584 | etot = -14.6175140347632
-254000 ekin = 0.219227629545986 | erot = 0.326834860919931 | epot = -15.1635765251836 | etot = -14.6175140347177
-255000 ekin = 0.230309407956005 | erot = 0.302278768995696 | epot = -15.1501022116313 | etot = -14.6175140346796
-256000 ekin = 0.243074422920893 | erot = 0.281215109558497 | epot = -15.1418035671295 | etot = -14.6175140346501
-257000 ekin = 0.257642364628865 | erot = 0.264002762945737 | epot = -15.139159162205 | etot = -14.6175140346304
-258000 ekin = 0.274110461102935 | erot = 0.250863404057276 | epot = -15.1424878997817 | etot = -14.6175140346215
-259000 ekin = 0.292530483428745 | erot = 0.241887528332562 | epot = -15.1519320463858 | etot = -14.6175140346245
-260000 ekin = 0.312883750214262 | erot = 0.237045600990929 | epot = -15.167443385845 | etot = -14.6175140346398
-261000 ekin = 0.335057071665646 | erot = 0.23620332462488 | epot = -15.1887744309582 | etot = -14.6175140346677
-262000 ekin = 0.358823075932977 | erot = 0.239139750883904 | epot = -15.2154768615246 | etot = -14.6175140347077
-263000 ekin = 0.383828346058697 | erot = 0.24556675356939 | epot = -15.2469091343868 | etot = -14.6175140347588
-264000 ekin = 0.409592161639846 | erot = 0.25514829095879 | epot = -15.2822544874178 | etot = -14.6175140348192
-265000 ekin = 0.435517425641053 | erot = 0.267517972446926 | epot = -15.3205494329745 | etot = -14.6175140348865
-266000 ekin = 0.460913759434934 | erot = 0.28229374222826 | epot = -15.3607215366211 | etot = -14.6175140349579
-267000 ekin = 0.485031075314244 | erot = 0.299088986461549 | epot = -15.4016340968062 | etot = -14.6175140350304
-268000 ekin = 0.507100517474285 | erot = 0.317519986657596 | epot = -15.4421345392328 | etot = -14.6175140351009
-269000 ekin = 0.526378761164296 | erot = 0.337210258004039 | epot = -15.4811030543346 | etot = -14.6175140351662
-270000 ekin = 0.542191399558024 | erot = 0.357792786171182 | epot = -15.5174982209533 | etot = -14.6175140352241
-271000 ekin = 0.55397150127625 | erot = 0.378911394713957 | epot = -15.5503969312626 | etot = -14.6175140352724
-272000 ekin = 0.561290243477908 | erot = 0.400222387434508 | epot = -15.579026666222 | etot = -14.6175140353095
-273000 ekin = 0.563877614618957 | erot = 0.421397250044594 | epot = -15.6027888999983 | etot = -14.6175140353347
-274000 ekin = 0.561632338448697 | erot = 0.442126671656052 | epot = -15.6212730454525 | etot = -14.6175140353478
-275000 ekin = 0.554621238225524 | erot = 0.462125606775959 | epot = -15.6342608803503 | etot = -14.6175140353488
-276000 ekin = 0.543069132888247 | erot = 0.481138682332307 | epot = -15.6417218505594 | etot = -14.6175140353389
-277000 ekin = 0.527340979966703 | erot = 0.498945052082944 | epot = -15.6438000673687 | etot = -14.617514035319
-278000 ekin = 0.507918337218215 | erot = 0.515361832412993 | epot = -15.6407942049222 | etot = -14.617514035291
-279000 ekin = 0.485372319602766 | erot = 0.53024547360125 | epot = -15.6331318284605 | etot = -14.6175140352565
-280000 ekin = 0.460335116507262 | erot = 0.543490744710295 | epot = -15.6213398964351 | etot = -14.6175140352175
-281000 ekin = 0.433471859961099 | erot = 0.555027349455695 | epot = -15.606013244593 | etot = -14.6175140351762
-282000 ekin = 0.405454262481042 | erot = 0.564814480005611 | epot = -15.5877827776215 | etot = -14.6175140351348
-283000 ekin = 0.376937038993841 | erot = 0.572833827991569 | epot = -15.56728490208 | etot = -14.6175140350946
-284000 ekin = 0.348537747962758 | erot = 0.579081711929156 | epot = -15.5451334949486 | etot = -14.6175140350567
-285000 ekin = 0.320820372083395 | erot = 0.583561068644996 | epot = -15.5218954757513 | etot = -14.6175140350229
-286000 ekin = 0.294282726921591 | erot = 0.586274110944376 | epot = -15.49807087286 | etot = -14.617514034994
-287000 ekin = 0.269347634013421 | erot = 0.58721647590847 | epot = -15.4740781448926 | etot = -14.6175140349707
-288000 ekin = 0.246357704467551 | erot = 0.586373659771232 | epot = -15.450245399192 | etot = -14.6175140349532
-289000 ekin = 0.22557352214567 | erot = 0.583720426230562 | epot = -15.4268079833179 | etot = -14.6175140349417
-290000 ekin = 0.207174962818393 | erot = 0.57922365744791 | epot = -15.4039126552014 | etot = -14.6175140349351
-291000 ekin = 0.191265313940187 | erot = 0.572848780862473 | epot = -15.3816281297352 | etot = -14.6175140349326
-292000 ekin = 0.177877757396419 | erot = 0.564569470031942 | epot = -15.3599612623613 | etot = -14.617514034933
-293000 ekin = 0.166983649288418 | erot = 0.554379837681261 | epot = -15.3388775219044 | etot = -14.6175140349348
-294000 ekin = 0.158501898150678 | erot = 0.542307895558042 | epot = -15.3183238286452 | etot = -14.6175140349364
-295000 ekin = 0.152308641379645 | erot = 0.528428741575596 | epot = -15.298251417892 | etot = -14.6175140349367
-296000 ekin = 0.148246390134139 | erot = 0.512875830575803 | epot = -15.2786362556445 | etot = -14.6175140349346
-297000 ekin = 0.146131889948737 | erot = 0.495848833634457 | epot = -15.2594947585125 | etot = -14.6175140349293
-298000 ekin = 0.145762142540829 | erot = 0.477616979344766 | epot = -15.2408931568064 | etot = -14.6175140349208
-299000 ekin = 0.146918339842591 | erot = 0.458517327975552 | epot = -15.2229497027275 | etot = -14.6175140349094
-300000 ekin = 0.149367830717969 | erot = 0.438948042713275 | epot = -15.205829908327 | etot = -14.6175140348958
-301000 ekin = 0.152864610233931 | erot = 0.419357266834875 | epot = -15.1897359119496 | etot = -14.6175140348808
-302000 ekin = 0.157149122640062 | erot = 0.400228590599294 | epot = -15.1748917481051 | etot = -14.6175140348658
-303000 ekin = 0.16194834771892 | erot = 0.382064246008704 | epot = -15.1615266285792 | etot = -14.6175140348516
-304000 ekin = 0.166977167327322 | erot = 0.365367110080369 | epot = -15.1498583122469 | etot = -14.6175140348392
-305000 ekin = 0.171941885875759 | erot = 0.350622387002877 | epot = -15.1400783077083 | etot = -14.6175140348297
-306000 ekin = 0.176546522696758 | erot = 0.338279561365245 | epot = -15.1323401188853 | etot = -14.6175140348233
-307000 ekin = 0.180502080572099 | erot = 0.328734935092634 | epot = -15.1267510504853 | etot = -14.6175140348206
-308000 ekin = 0.183539117579173 | erot = 0.32231506851894 | epot = -15.1233682209196 | etot = -14.6175140348214
-309000 ekin = 0.185422589168761 | erot = 0.31926113518105 | epot = -15.1221977591756 | etot = -14.6175140348258
-310000 ekin = 0.18596838252546 | erot = 0.319714556778101 | epot = -15.1231969741369 | etot = -14.6175140348333
-311000 ekin = 0.185060444471766 | erot = 0.323704474533048 | epot = -15.1262789538485 | etot = -14.6175140348436
-312000 ekin = 0.18266705569995 | erot = 0.331137883754578 | epot = -15.1313189743107 | etot = -14.6175140348562
-313000 ekin = 0.178854671448202 | erot = 0.341793554574001 | epot = -15.1381622608926 | etot = -14.6175140348704
-314000 ekin = 0.173797674113419 | erot = 0.355321045101389 | epot = -15.1466327541005 | etot = -14.6175140348857
-315000 ekin = 0.167782440686126 | erot = 0.371246117949507 | epot = -15.1565425935371 | etot = -14.6175140349014
-316000 ekin = 0.161204347699483 | erot = 0.388983636697569 | epot = -15.1677020193138 | etot = -14.6175140349167
-317000 ekin = 0.154556738723145 | erot = 0.407858516720337 | epot = -15.1799292903744 | etot = -14.6175140349309
-318000 ekin = 0.148411457828143 | erot = 0.427134549770667 | epot = -15.1930600425422 | etot = -14.6175140349434
-319000 ekin = 0.143391260343367 | erot = 0.446049980955804 | epot = -15.2069552762529 | etot = -14.6175140349537
-320000 ekin = 0.140135163879429 | erot = 0.463857713006082 | epot = -15.2215069118471 | etot = -14.6175140349616
-321000 ekin = 0.139258496830789 | erot = 0.479867117343116 | epot = -15.2366396491412 | etot = -14.6175140349673
-322000 ekin = 0.141309963686665 | erot = 0.493483840953484 | epot = -15.2523078396112 | etot = -14.6175140349711
-323000 ekin = 0.146728465401823 | erot = 0.504243890594755 | epot = -15.2684863909706 | etot = -14.6175140349741
-324000 ekin = 0.155802740978128 | erot = 0.511838753068286 | epot = -15.285155529024 | etot = -14.6175140349776
-325000 ekin = 0.168637192339279 | erot = 0.516129344219886 | epot = -15.3022805715426 | etot = -14.6175140349834
-326000 ekin = 0.185127492740314 | erot = 0.517147991937071 | epot = -15.31978951967 | etot = -14.6175140349926
-327000 ekin = 0.204949583924698 | erot = 0.515089155112464 | epot = -15.3375527740434 | etot = -14.6175140350062
-328000 ekin = 0.227565145375698 | erot = 0.510290835145397 | epot = -15.3553700155455 | etot = -14.6175140350244
-329000 ekin = 0.252245305620947 | erot = 0.503209396461946 | epot = -15.3729687371292 | etot = -14.6175140350463
-330000 ekin = 0.278112223737838 | erot = 0.494390678508285 | epot = -15.3900169373164 | etot = -14.6175140350703
-331000 ekin = 0.304195517643728 | erot = 0.484439927615862 | epot = -15.4061494803532 | etot = -14.6175140350936
-332000 ekin = 0.329497983391289 | erot = 0.473992405220338 | epot = -15.4210044237253 | etot = -14.6175140351137
-333000 ekin = 0.353063353197021 | erot = 0.463685785197061 | epot = -15.4342631735221 | etot = -14.617514035128
-334000 ekin = 0.374038491014966 | erot = 0.454134842084351 | epot = -15.4456873682339 | etot = -14.6175140351346
-335000 ekin = 0.391723520498624 | erot = 0.44590856262641 | epot = -15.4551461182577 | etot = -14.6175140351327
-336000 ekin = 0.405605581596876 | erot = 0.439509690041266 | epot = -15.4626293067607 | etot = -14.6175140351225
-337000 ekin = 0.415374601836511 | erot = 0.435356764652945 | epot = -15.4682454015947 | etot = -14.6175140351053
-338000 ekin = 0.420921997008494 | erot = 0.4337688621957 | epot = -15.4722048942871 | etot = -14.6175140350829
-339000 ekin = 0.422325110445994 | erot = 0.434953376212245 | epot = -15.4747925217162 | etot = -14.6175140350579
-340000 ekin = 0.419821259879065 | erot = 0.438997304560045 | epot = -15.4763325994719 | etot = -14.6175140350328
-341000 ekin = 0.413775534579932 | erot = 0.445862573585468 | epot = -15.4771521431752 | etot = -14.6175140350098
-342000 ekin = 0.404646174019828 | erot = 0.455385967573506 | epot = -15.4775461765844 | etot = -14.617514034991
-343000 ekin = 0.392950705832007 | erot = 0.467284215126369 | epot = -15.4777489559361 | etot = -14.6175140349777
-344000 ekin = 0.379235231728315 | erot = 0.481164689425287 | epot = -15.4779139561242 | etot = -14.6175140349706
-345000 ekin = 0.364048459932831 | erot = 0.49654196729344 | epot = -15.4781044621959 | etot = -14.6175140349696
-346000 ekin = 0.347921358320248 | erot = 0.512860132814242 | epot = -15.4782955261082 | etot = -14.6175140349738
-347000 ekin = 0.331352665808313 | erot = 0.529520204052381 | epot = -15.4783869048424 | etot = -14.6175140349817
-348000 ekin = 0.314799955037007 | erot = 0.545911447468509 | epot = -15.478225437497 | etot = -14.6175140349915
-349000 ekin = 0.298675493175969 | erot = 0.561444708833552 | epot = -15.4776342370106 | etot = -14.6175140350011
-350000 ekin = 0.28334581552179 | erot = 0.575585348315622 | epot = -15.4764451988457 | etot = -14.6175140350083
-351000 ekin = 0.269133730328657 | erot = 0.587883045338955 | epot = -15.474530810679 | etot = -14.6175140350114
-352000 ekin = 0.256321431306528 | erot = 0.597995738138102 | epot = -15.4718312044538 | etot = -14.6175140350092
-353000 ekin = 0.245153509655857 | erot = 0.605705335206491 | epot = -15.4683728798634 | etot = -14.617514035001
-354000 ekin = 0.235838910987786 | erot = 0.610923562934953 | epot = -15.4642765089099 | etot = -14.6175140349872
-355000 ekin = 0.228551231301984 | erot = 0.613687305426088 | epot = -15.4597525716969 | etot = -14.6175140349688
-356000 ekin = 0.223427131308619 | erot = 0.61414390282533 | epot = -15.4550850690815 | etot = -14.6175140349475
-357000 ekin = 0.220563006919496 | erot = 0.612527933402533 | epot = -15.4506049752473 | etot = -14.6175140349253
-358000 ekin = 0.220010333199303 | erot = 0.609131855544879 | epot = -15.4466562236489 | etot = -14.6175140349047
-359000 ekin = 0.221770268741646 | erot = 0.604273418958276 | epot = -15.443557722588 | etot = -14.6175140348881
-360000 ekin = 0.225788163654918 | erot = 0.598262925571842 | epot = -15.4415651241044 | etot = -14.6175140348777
-361000 ekin = 0.231948578438913 | erot = 0.59137325198523 | epot = -15.4408358652996 | etot = -14.6175140348754
-362000 ekin = 0.240071331019464 | erot = 0.583815109039738 | epot = -15.4414004749418 | etot = -14.6175140348826
-363000 ekin = 0.249908988059078 | erot = 0.575719406612622 | epot = -15.4431424295716 | etot = -14.6175140348999
-364000 ekin = 0.261146140583132 | erot = 0.56712790648618 | epot = -15.4457880819966 | etot = -14.6175140349273
-365000 ekin = 0.273400773646818 | erot = 0.557992653604894 | epot = -15.4489074622159 | etot = -14.6175140349642
-366000 ekin = 0.286228056504663 | erot = 0.548184015757871 | epot = -15.4519261072718 | etot = -14.6175140350093
-367000 ekin = 0.299126926926786 | erot = 0.537506547610907 | epot = -15.4541475095983 | etot = -14.6175140350606
-368000 ekin = 0.311549892639084 | erot = 0.525721330951755 | epot = -15.4547852587065 | etot = -14.6175140351156
-369000 ekin = 0.322916493342769 | erot = 0.512572942753926 | epot = -15.4530034712682 | etot = -14.6175140351715
-370000 ekin = 0.332630833324557 | erot = 0.497818805481132 | epot = -15.4479636740308 | etot = -14.6175140352251
-371000 ekin = 0.340103492446634 | erot = 0.481258447415918 | epot = -15.4388759751356 | etot = -14.6175140352731
-372000 ekin = 0.344777943664193 | erot = 0.462760223983496 | epot = -15.4250522029596 | etot = -14.6175140353119
-373000 ekin = 0.346161332162081 | erot = 0.442283380417406 | epot = -15.405958747918 | etot = -14.6175140353385
-374000 ekin = 0.343859062980667 | erot = 0.419893962766177 | epot = -15.3812670610967 | etot = -14.6175140353498
-375000 ekin = 0.337612023151491 | erot = 0.395773904235502 | epot = -15.35089996273 | etot = -14.617514035343
-376000 ekin = 0.327334336193659 | erot = 0.370223433835828 | epot = -15.3150718053453 | etot = -14.6175140353159
-377000 ekin = 0.313148263712968 | erot = 0.3436575453366 | epot = -15.2743198443167 | etot = -14.6175140352671
-378000 ekin = 0.295411338277735 | erot = 0.316597454537734 | epot = -15.2295228280119 | etot = -14.6175140351964
-379000 ekin = 0.274729408510529 | erot = 0.289657740939432 | epot = -15.1819011845551 | etot = -14.6175140351051
-380000 ekin = 0.251948675267414 | erot = 0.263529414055011 | epot = -15.1329921243187 | etot = -14.6175140349963
-381000 ekin = 0.228120837035203 | erot = 0.238958749468097 | epot = -15.0845936213794 | etot = -14.6175140348761
-382000 ekin = 0.204438854506746 | erot = 0.216721270519329 | epot = -15.0386741597779 | etot = -14.6175140347518
-383000 ekin = 0.182146263755385 | erot = 0.19759188098445 | epot = -14.9972521793722 | etot = -14.6175140346323
-384000 ekin = 0.162429780679522 | erot = 0.182311896924387 | epot = -14.9622557121308 | etot = -14.6175140345269
-385000 ekin = 0.146310622123822 | erot = 0.171555128911536 | epot = -14.9353797854792 | etot = -14.6175140344439
-386000 ekin = 0.134552389652403 | erot = 0.165895597224741 | epot = -14.9179620212657 | etot = -14.6175140343886
-387000 ekin = 0.127600986328395 | erot = 0.165779213534325 | epot = -14.9108942342266 | etot = -14.6175140343639
-388000 ekin = 0.125565151523028 | erot = 0.171500950984996 | epot = -14.9145801368772 | etot = -14.6175140343691
-389000 ekin = 0.128237001096973 | erot = 0.183188026636525 | epot = -14.9289390621349 | etot = -14.6175140344014
-390000 ekin = 0.135143637923168 | erot = 0.200788930663413 | epot = -14.9534466030433 | etot = -14.6175140344567
-391000 ekin = 0.145616156499953 | erot = 0.224068074688611 | epot = -14.9871982657191 | etot = -14.6175140345306
-392000 ekin = 0.158862235246809 | erot = 0.252606362171908 | epot = -15.0289826320371 | etot = -14.6175140346184
-393000 ekin = 0.174032087603698 | erot = 0.285808726839658 | epot = -15.0773548491589 | etot = -14.6175140347155
-394000 ekin = 0.190272707003915 | erot = 0.322920107512839 | epot = -15.1307068493349 | etot = -14.6175140348181
-395000 ekin = 0.206769905102427 | erot = 0.363051013228117 | epot = -15.1873349532527 | etot = -14.6175140349221
-396000 ekin = 0.222780272470673 | erot = 0.405212687947374 | epot = -15.2455069954414 | etot = -14.6175140350234
-397000 ekin = 0.23765569871957 | erot = 0.448360183482314 | epot = -15.3035299173199 | etot = -14.6175140351181
-398000 ekin = 0.250862154070767 | erot = 0.491439914329226 | epot = -15.3598161036022 | etot = -14.6175140352022
-399000 ekin = 0.261993055954332 | erot = 0.533437059170117 | epot = -15.4129441503972 | etot = -14.6175140352727
-400000 ekin = 0.270776550507805 | erot = 0.573417887949047 | epot = -15.4617084737844 | etot = -14.6175140353276
-401000 ekin = 0.277075831016468 | erot = 0.610562842823497 | epot = -15.505152709206 | etot = -14.6175140353661
-402000 ekin = 0.280882158892238 | erot = 0.644187798759039 | epot = -15.5425839930397 | etot = -14.6175140353884
-403000 ekin = 0.282301228579434 | erot = 0.67375296864169 | epot = -15.5735682326173 | etot = -14.6175140353962
-404000 ekin = 0.281534519812515 | erot = 0.698860907481897 | epot = -15.5979094626858 | etot = -14.6175140353913
-405000 ekin = 0.278857975737129 | erot = 0.719246574878127 | epot = -15.6156185859915 | etot = -14.6175140353763
-406000 ekin = 0.274600555759476 | erot = 0.734763157396773 | epot = -15.6268777485094 | etot = -14.6175140353531
-407000 ekin = 0.269124923358509 | erot = 0.745367259285043 | epot = -15.6320062179672 | etot = -14.6175140353237
-408000 ekin = 0.26281185316572 | erot = 0.751106276665205 | epot = -15.63143216512 | etot = -14.6175140352891
-409000 ekin = 0.256049112192118 | erot = 0.752109968276165 | epot = -15.6256731157185 | etot = -14.6175140352503
-410000 ekin = 0.249224269809733 | erot = 0.748584332259637 | epot = -15.6153226372768 | etot = -14.6175140352074
-411000 ekin = 0.242720888553438 | erot = 0.740809103918405 | epot = -15.6010440276326 | etot = -14.6175140351607
-412000 ekin = 0.236916379506096 | erot = 0.729136085380813 | epot = -15.5835664999974 | etot = -14.6175140351105
-413000 ekin = 0.232179735243654 | erot = 0.713985498456962 | epot = -15.5636792687578 | etot = -14.6175140350572
-414000 ekin = 0.228867632642245 | erot = 0.695838652585844 | epot = -15.5422203202303 | etot = -14.6175140350022
-415000 ekin = 0.227317772307857 | erot = 0.67522569539618 | epot = -15.520057502651 | etot = -14.6175140349469
-416000 ekin = 0.227838940777609 | erot = 0.652708261105125 | epot = -15.4980612367764 | etot = -14.6175140348937
-417000 ekin = 0.230697970866892 | erot = 0.628857925336008 | epot = -15.477069931048 | etot = -14.6175140348451
-418000 ekin = 0.236104416120682 | erot = 0.604232291329717 | epot = -15.4578507422538 | etot = -14.6175140348034
-419000 ekin = 0.244194252200402 | erot = 0.579351108945084 | epot = -15.4410593959167 | etot = -14.6175140347712
-420000 ekin = 0.255014214168465 | erot = 0.554674986841137 | epot = -15.4272032357599 | etot = -14.6175140347503
-421000 ekin = 0.268508458340296 | erot = 0.530589008736319 | epot = -15.4166115018185 | etot = -14.6175140347419
-422000 ekin = 0.284509119560497 | erot = 0.507392982380563 | epot = -15.4094161366875 | etot = -14.6175140347464
-423000 ekin = 0.302732060426935 | erot = 0.485299248118974 | epot = -15.4055453433094 | etot = -14.6175140347635
-424000 ekin = 0.322778728051397 | erot = 0.464438075670481 | epot = -15.4047308385137 | etot = -14.6175140347918
-425000 ekin = 0.344144594922636 | erot = 0.444869796712133 | epot = -15.4065284264641 | etot = -14.6175140348294
-426000 ekin = 0.366234204300036 | erot = 0.42660205298371 | epot = -15.4103502921573 | etot = -14.6175140348736
-427000 ekin = 0.388382398339813 | erot = 0.409609962240046 | epot = -15.4155063955013 | etot = -14.6175140349215
-428000 ekin = 0.409880900047521 | erot = 0.393856678091914 | epot = -15.4212516131094 | etot = -14.61751403497
-429000 ekin = 0.430009061106474 | erot = 0.379311788381608 | epot = -15.4268348845041 | etot = -14.617514035016
-430000 ekin = 0.448067283636569 | erot = 0.365965282400515 | epot = -15.4315466010941 | etot = -14.617514035057
-431000 ekin = 0.463411378723581 | erot = 0.353835411175173 | epot = -15.4347608249895 | etot = -14.6175140350908
-432000 ekin = 0.475485941535261 | erot = 0.342969616703679 | epot = -15.4359695933546 | etot = -14.6175140351157
-433000 ekin = 0.483854704021325 | erot = 0.333438714396286 | epot = -15.4348074535484 | etot = -14.6175140351308
-434000 ekin = 0.488225698519512 | erot = 0.325325491782385 | epot = -15.4310652254377 | etot = -14.6175140351358
-435000 ekin = 0.48846961521867 | erot = 0.318709988965961 | epot = -15.4246936393158 | etot = -14.6175140351311
-436000 ekin = 0.484629100798387 | erot = 0.313653867974887 | epot = -15.4157970038909 | etot = -14.6175140351177
-437000 ekin = 0.476917712285183 | erot = 0.310186654191005 | epot = -15.4046184015729 | etot = -14.6175140350967
-438000 ekin = 0.465707830236418 | erot = 0.308296241623084 | epot = -15.3915181069294 | etot = -14.6175140350699
-439000 ekin = 0.451507536801451 | erot = 0.307925153770687 | epot = -15.3769467256113 | etot = -14.6175140350392
-440000 ekin = 0.43492765901413 | erot = 0.308973010492867 | epot = -15.3614147045135 | etot = -14.6175140350065
-441000 ekin = 0.41664165734993 | erot = 0.311304747383586 | epot = -15.3454604397074 | etot = -14.6175140349739
-442000 ekin = 0.397341542601565 | erot = 0.314762618736299 | epot = -15.3296181962812 | etot = -14.6175140349433
-443000 ekin = 0.377694362715541 | erot = 0.319179725729324 | epot = -15.314388123361 | etot = -14.6175140349161
-444000 ekin = 0.358304425136815 | erot = 0.324393298190027 | epot = -15.3002117582203 | etot = -14.6175140348934
-445000 ekin = 0.339684383335157 | erot = 0.330254911559458 | epot = -15.2874533297707 | etot = -14.6175140348761
-446000 ekin = 0.322237701351825 | erot = 0.336636009507997 | epot = -15.2763877457241 | etot = -14.6175140348643
-447000 ekin = 0.306253086583715 | erot = 0.343428242757654 | epot = -15.2671953641993 | etot = -14.6175140348579
-448000 ekin = 0.291909091343981 | erot = 0.350538602019956 | epot = -15.2599617282208 | etot = -14.6175140348568
-449000 ekin = 0.279285717664383 | erot = 0.357880263087869 | epot = -15.254680015613 | etot = -14.6175140348608
-450000 ekin = 0.268379332693761 | erot = 0.365360767815961 | epot = -15.2512541353793 | etot = -14.6175140348696
-451000 ekin = 0.259117719163038 | erot = 0.372869677558774 | epot = -15.2495014316051 | etot = -14.6175140348833
-452000 ekin = 0.251373384973841 | erot = 0.380268095669017 | epot = -15.2491555155445 | etot = -14.6175140349017
-453000 ekin = 0.244974824127976 | erot = 0.387382402362654 | epot = -15.2498712614149 | etot = -14.6175140349243
-454000 ekin = 0.239716691076602 | erot = 0.394004131859282 | epot = -15.251234857886 | etot = -14.6175140349502
-455000 ekin = 0.235370413814525 | erot = 0.399897145639886 | epot = -15.252781594432 | etot = -14.6175140349776
-456000 ekin = 0.231696513790873 | erot = 0.404812188422494 | epot = -15.254022737218 | etot = -14.6175140350046
-457000 ekin = 0.22845901443235 | erot = 0.408507709512941 | epot = -15.2544807589739 | etot = -14.6175140350286
-458000 ekin = 0.225441196082655 | erot = 0.410774705621955 | epot = -15.2537299367515 | etot = -14.6175140350469
-459000 ekin = 0.222461018940778 | erot = 0.411462514810065 | epot = -15.251437568808 | etot = -14.6175140350572
-460000 ekin = 0.219384094438711 | erot = 0.410502136527464 | epot = -15.2474002660241 | etot = -14.6175140350579
-461000 ekin = 0.216132245240217 | erot = 0.407923844131223 | epot = -15.2415701244196 | etot = -14.6175140350481
-462000 ekin = 0.212686361973379 | erot = 0.403866554422698 | epot = -15.2340669514243 | etot = -14.6175140350282
-463000 ekin = 0.20908321848285 | erot = 0.398577486489113 | epot = -15.2251747399712 | etot = -14.6175140349992
-464000 ekin = 0.205406888263726 | erot = 0.392401883856584 | epot = -15.2153228070836 | etot = -14.6175140349633
-465000 ekin = 0.201776197881064 | erot = 0.385763783461888 | epot = -15.205054016266 | etot = -14.617514034923
-466000 ekin = 0.198330130961176 | erot = 0.379139817336958 | epot = -15.1949839831793 | etot = -14.6175140348812
-467000 ekin = 0.195213224017119 | erot = 0.373028711257446 | epot = -15.1857559701151 | etot = -14.6175140348405
-468000 ekin = 0.192562810062153 | erot = 0.367919448414883 | epot = -15.1779962932808 | etot = -14.6175140348038
-469000 ekin = 0.190499545154762 | erot = 0.364261004085585 | epot = -15.1722745840131 | etot = -14.6175140347728
-470000 ekin = 0.189122086032732 | erot = 0.362436180586967 | epot = -15.1690723013685 | etot = -14.6175140347488
-471000 ekin = 0.188506156938858 | erot = 0.362741456207262 | epot = -15.1687616478786 | etot = -14.6175140347325
-472000 ekin = 0.188707621222383 | erot = 0.365373993438327 | epot = -15.1715956493846 | etot = -14.6175140347239
-473000 ekin = 0.189768618622269 | erot = 0.370426120543873 | epot = -15.1777087738884 | etot = -14.6175140347222
-474000 ekin = 0.191725397341757 | erot = 0.377886798112627 | epot = -15.1871262301808 | etot = -14.6175140347264
-475000 ekin = 0.194616213071354 | erot = 0.387648901412458 | epot = -15.1997791492193 | etot = -14.6175140347355
-476000 ekin = 0.198487636161311 | erot = 0.39952067815555 | epot = -15.2155223490652 | etot = -14.6175140347483
-477000 ekin = 0.203397790430554 | erot = 0.413239540254437 | epot = -15.2341513654491 | etot = -14.6175140347641
-478000 ekin = 0.209415519783972 | erot = 0.42848646692651 | epot = -15.2554160214928 | etot = -14.6175140347823
-479000 ekin = 0.216615156595466 | erot = 0.444899686771501 | epot = -15.2790288781697 | etot = -14.6175140348028
-480000 ekin = 0.225067223158473 | erot = 0.462086880017466 | epot = -15.3046681380015 | etot = -14.6175140348255
-481000 ekin = 0.234826185148504 | erot = 0.479635803738671 | epot = -15.3319760237382 | etot = -14.617514034851
-482000 ekin = 0.24591693935591 | erot = 0.497123799837159 | epot = -15.3605547740724 | etot = -14.6175140348793
-483000 ekin = 0.258322039581452 | erot = 0.514126984880453 | epot = -15.3899630593723 | etot = -14.6175140349104
-484000 ekin = 0.27197166705544 | erot = 0.530229960568061 | epot = -15.4197156625675 | etot = -14.617514034944
-485000 ekin = 0.28673803081022 | erot = 0.545036619609118 | epot = -15.4492886853988 | etot = -14.6175140349795
-486000 ekin = 0.302435294442587 | erot = 0.558182125190107 | epot = -15.4781314546481 | etot = -14.6175140350154
-487000 ekin = 0.318825369858622 | erot = 0.569345540302361 | epot = -15.5056849452114 | etot = -14.6175140350504
-488000 ekin = 0.335629120856587 | erot = 0.578262027782387 | epot = -15.5314051837218 | etot = -14.6175140350828
-489000 ekin = 0.352541803825709 | erot = 0.584733173542209 | epot = -15.5547890124787 | etot = -14.6175140351108
-490000 ekin = 0.369251041133789 | erot = 0.588633902376135 | epot = -15.5753989786432 | etot = -14.6175140351333
-491000 ekin = 0.385455339944 | erot = 0.589914693970006 | epot = -15.5928840690632 | etot = -14.6175140351492
-492000 ekin = 0.400881156478982 | erot = 0.588598334680707 | epot = -15.6069935263179 | etot = -14.6175140351582
-493000 ekin = 0.415296746377544 | erot = 0.584771169137607 | epot = -15.6175819506758 | etot = -14.6175140351607
-494000 ekin = 0.428521503102922 | erot = 0.578569614095767 | epot = -15.6246051523561 | etot = -14.6175140351574
-495000 ekin = 0.440430011858761 | erot = 0.570163426568541 | epot = -15.6281074735769 | etot = -14.6175140351496
-496000 ekin = 0.450950706316723 | erot = 0.559737766477561 | epot = -15.628202507933 | etot = -14.6175140351387
-497000 ekin = 0.460059581798179 | erot = 0.547476355485722 | epot = -15.6250499724103 | etot = -14.6175140351264
-498000 ekin = 0.467769906492305 | erot = 0.533547985555255 | epot = -15.6188319271617 | etot = -14.6175140351141
-499000 ekin = 0.474119221073068 | erot = 0.518098277332677 | epot = -15.6097315335085 | etot = -14.6175140351028
-500000 ekin = 0.479155106635165 | erot = 0.50124797893749 | epot = -15.5979171206657 | etot = -14.617514035093
-501000 ekin = 0.482921233338954 | erot = 0.483098304082639 | epot = -15.5835335725064 | etot = -14.6175140350848
-502000 ekin = 0.485445093649074 | erot = 0.463742920559534 | epot = -15.5667020492864 | etot = -14.6175140350778
-503000 ekin = 0.486728599209635 | erot = 0.443285305605599 | epot = -15.5475279398862 | etot = -14.617514035071
-504000 ekin = 0.486742408087914 | erot = 0.42185937463177 | epot = -15.5261158177829 | etot = -14.6175140350632
-505000 ekin = 0.485424480827684 | erot = 0.399650657768078 | epot = -15.5025891736488 | etot = -14.6175140350531
-506000 ekin = 0.482682973411861 | erot = 0.376914939267211 | epot = -15.4771119477183 | etot = -14.6175140350393
-507000 ekin = 0.478403198154604 | erot = 0.353991273961022 | epot = -15.4499085071364 | etot = -14.6175140350208
-508000 ekin = 0.472458052935435 | erot = 0.33130671013391 | epot = -15.4212787980667 | etot = -14.6175140349973
-509000 ekin = 0.464721062855385 | erot = 0.309370883447746 | epot = -15.3916059812719 | etot = -14.6175140349688
-510000 ekin = 0.455081004104092 | erot = 0.288759823578743 | epot = -15.3613548626187 | etot = -14.6175140349359
-511000 ekin = 0.443456979180403 | erot = 0.270089690707412 | epot = -15.3310607047875 | etot = -14.6175140348997
-512000 ekin = 0.429812848219576 | erot = 0.253982534898693 | epot = -15.3013094179802 | etot = -14.617514034862
-513000 ekin = 0.414169942618991 | erot = 0.241027258547331 | epot = -15.2727112359909 | etot = -14.6175140348246
-514000 ekin = 0.396617122319463 | erot = 0.231739657368321 | epot = -15.2458708144771 | etot = -14.6175140347893
-515000 ekin = 0.377317407138792 | erot = 0.2265255487572 | epot = -15.221356990654 | etot = -14.617514034758
-516000 ekin = 0.356510629533619 | erot = 0.225650587239691 | epot = -15.1996752515051 | etot = -14.6175140347318
-517000 ekin = 0.334511811731562 | erot = 0.229219509886498 | epot = -15.18124535633 | etot = -14.6175140347119
-518000 ekin = 0.311705249160027 | erot = 0.237166415926756 | epot = -15.1663856997855 | etot = -14.6175140346987
-519000 ekin = 0.288534562405514 | erot = 0.24925645619383 | epot = -15.1553050532917 | etot = -14.6175140346924
-520000 ekin = 0.265489234982409 | erot = 0.265098165451265 | epot = -15.1481014351262 | etot = -14.6175140346926
-521000 ekin = 0.243088358087734 | erot = 0.28416474516013 | epot = -15.1447671379465 | etot = -14.6175140346986
-522000 ekin = 0.221862437060796 | erot = 0.305821970140485 | epot = -15.1451984419112 | etot = -14.6175140347099
-523000 ekin = 0.202334169776219 | erot = 0.329360070797331 | epot = -15.1492082752991 | etot = -14.6175140347255
-524000 ekin = 0.184999091076192 | erot = 0.354026911471077 | epot = -15.1565400372919 | etot = -14.6175140347446
-525000 ekin = 0.170306912739357 | erot = 0.379059948771681 | epot = -15.1668808962775 | etot = -14.6175140347665
-526000 ekin = 0.158644243148446 | erot = 0.403715126925617 | epot = -15.1798734048646 | etot = -14.6175140347905
-527000 ekin = 0.150319367666608 | erot = 0.42729102581269 | epot = -15.1951244282959 | etot = -14.6175140348166
-528000 ekin = 0.145549592055317 | erot = 0.449147424933789 | epot = -15.2122110518333 | etot = -14.6175140348442
-529000 ekin = 0.144451603984813 | erot = 0.468718121850924 | epot = -15.2306837607091 | etot = -14.6175140348734
-530000 ekin = 0.147035267138347 | erot = 0.485518371011576 | epot = -15.2500676730542 | etot = -14.6175140349043
-531000 ekin = 0.153201203684288 | erot = 0.49914783549727 | epot = -15.2698630741182 | etot = -14.6175140349366
-532000 ekin = 0.162742448479711 | erot = 0.509290301682675 | epot = -15.2895467851327 | etot = -14.6175140349703
-533000 ekin = 0.17535035488191 | erot = 0.515711587206687 | epot = -15.3085759770934 | etot = -14.6175140350048
-534000 ekin = 0.190624856013511 | erot = 0.518257146630579 | epot = -15.3263960376834 | etot = -14.6175140350393
-535000 ekin = 0.208088493536815 | erot = 0.516850140104718 | epot = -15.3424526687142 | etot = -14.6175140350727
-536000 ekin = 0.227204325842678 | erot = 0.511491240065689 | epot = -15.3562096010119 | etot = -14.6175140351036
-537000 ekin = 0.247396768812971 | erot = 0.502260311074144 | epot = -15.3671711150173 | etot = -14.6175140351302
-538000 ekin = 0.268074342413378 | erot = 0.489319600961445 | epot = -15.3749079785256 | etot = -14.6175140351508
-539000 ekin = 0.288653182933434 | erot = 0.472917679672164 | epot = -15.3790848977693 | etot = -14.6175140351637
-540000 ekin = 0.308579985825766 | erot = 0.453392904739558 | epot = -15.3794869257329 | etot = -14.6175140351676
-541000 ekin = 0.327353008191228 | erot = 0.431174973010935 | epot = -15.3760420163632 | etot = -14.6175140351611
-542000 ekin = 0.344539853506947 | erot = 0.406783142888998 | epot = -15.3688370315398 | etot = -14.6175140351439
-543000 ekin = 0.359790986513975 | erot = 0.380819988063775 | epot = -15.3581250096939 | etot = -14.6175140351162
-544000 ekin = 0.372848263090832 | erot = 0.35396003067243 | epot = -15.344322328842 | etot = -14.6175140350787
-545000 ekin = 0.383548167009797 | erot = 0.32693321248176 | epot = -15.3279954145248 | etot = -14.6175140350332
-546000 ekin = 0.39181986738573 | erot = 0.300503784237963 | epot = -15.3098376866052 | etot = -14.6175140349816
-547000 ekin = 0.397678590182378 | erot = 0.27544571388707 | epot = -15.2906383389957 | etot = -14.6175140349263
-548000 ekin = 0.401215088504814 | erot = 0.25251605036599 | epot = -15.2712451737407 | etot = -14.6175140348699
-549000 ekin = 0.402582175512773 | erot = 0.232427794767611 | epot = -15.2525240050959 | etot = -14.6175140348155
-550000 ekin = 0.401979352687952 | erot = 0.21582374083298 | epot = -15.2353171282862 | etot = -14.6175140347652
-551000 ekin = 0.399636550193979 | erot = 0.203252510909713 | epot = -15.220403095825 | etot = -14.6175140347213
-552000 ekin = 0.395797934840878 | erot = 0.195147714573752 | epot = -15.2084596841006 | etot = -14.617514034686
-553000 ekin = 0.390706676476181 | erot = 0.191810879117309 | epot = -15.2000315902546 | etot = -14.6175140346611
-554000 ekin = 0.384591526958083 | erot = 0.193398609454344 | epot = -15.1955041710601 | etot = -14.6175140346477
-555000 ekin = 0.377656068332665 | erot = 0.199914362893988 | epot = -15.1950844658734 | etot = -14.6175140346468
-556000 ekin = 0.370071512615674 | erot = 0.211205266307097 | epot = -15.1987908135806 | etot = -14.6175140346578
-557000 ekin = 0.361973939272807 | erot = 0.226964515102961 | epot = -15.2064524890562 | etot = -14.6175140346805
-558000 ekin = 0.353466765020814 | erot = 0.246739996102198 | epot = -15.2177207958362 | etot = -14.6175140347132
-559000 ekin = 0.344628961765223 | erot = 0.26994976567065 | epot = -15.2320927621895 | etot = -14.6175140347536
-560000 ekin = 0.335528980568069 | erot = 0.295904778796301 | epot = -15.2489477941631 | etot = -14.6175140347987
-561000 ekin = 0.326243446081701 | erot = 0.323838714909082 | epot = -15.2675961958353 | etot = -14.6175140348445
-562000 ekin = 0.316878486813716 | erot = 0.352943857553535 | epot = -15.2873363792543 | etot = -14.617514034887
-563000 ekin = 0.307590234582006 | erot = 0.382410843957942 | epot = -15.3075151134627 | etot = -14.6175140349228
-564000 ekin = 0.298599911427738 | erot = 0.411468934029839 | epot = -15.3275828804064 | etot = -14.6175140349488
-565000 ekin = 0.290198521501629 | erot = 0.439422606477971 | epot = -15.3471351629437 | etot = -14.6175140349641
-566000 ekin = 0.282736992095932 | erot = 0.465680158920132 | epot = -15.3659311859852 | etot = -14.6175140349691
-567000 ekin = 0.276599956454254 | erot = 0.489770841523124 | epot = -15.3838848329439 | etot = -14.6175140349665
-568000 ekin = 0.272165052790864 | erot = 0.511348887820875 | epot = -15.401027975572 | etot = -14.6175140349602
-569000 ekin = 0.269753809413365 | erot = 0.530185258477411 | epot = -15.4174531028455 | etot = -14.6175140349548
-570000 ekin = 0.269583567607375 | erot = 0.546150320474818 | epot = -15.4332479230362 | etot = -14.617514034954
-571000 ekin = 0.271731068577883 | erot = 0.559192265325737 | epot = -15.4484373688642 | etot = -14.6175140349606
-572000 ekin = 0.276116495687097 | erot = 0.5693163216341 | epot = -15.4629468522959 | etot = -14.6175140349747
-573000 ekin = 0.282512256444537 | erot = 0.576569321998212 | epot = -15.4765956134374 | etot = -14.6175140349947
-574000 ekin = 0.290574483947443 | erot = 0.581030490761516 | epot = -15.4891190097262 | etot = -14.6175140350173
-575000 ekin = 0.299890113326591 | erot = 0.582808418137568 | epot = -15.5002125665028 | etot = -14.6175140350386
-576000 ekin = 0.310029076130856 | erot = 0.582041678954806 | epot = -15.5095847901412 | etot = -14.6175140350555
-577000 ekin = 0.320591144135671 | erot = 0.578899817193345 | epot = -15.5170049963946 | etot = -14.6175140350656
-578000 ekin = 0.33123968081773 | erot = 0.573581904321356 | epot = -15.5223356202072 | etot = -14.6175140350681
-579000 ekin = 0.341718767395709 | erot = 0.566311213814785 | epot = -15.5255440162742 | etot = -14.6175140350637
-580000 ekin = 0.351854361646189 | erot = 0.557326170820722 | epot = -15.526694567521 | etot = -14.617514035054
-581000 ekin = 0.361543170719957 | erot = 0.546869043111496 | epot = -15.5259262488727 | etot = -14.6175140350413
-582000 ekin = 0.370734291431731 | erot = 0.535174473618109 | epot = -15.5234228000774 | etot = -14.6175140350276
-583000 ekin = 0.379408545146361 | erot = 0.522459863754298 | epot = -15.5193824439152 | etot = -14.6175140350145
-584000 ekin = 0.387559338332067 | erot = 0.508918999939668 | epot = -15.5139923732753 | etot = -14.6175140350036
-585000 ekin = 0.395177418309442 | erot = 0.494719483694806 | epot = -15.5074109369995 | etot = -14.6175140349952
-586000 ekin = 0.402240533516603 | erot = 0.480003760424766 | epot = -15.4997583289309 | etot = -14.6175140349896
-587000 ekin = 0.408707997145274 | erot = 0.464893014294149 | epot = -15.4911150464257 | etot = -14.6175140349863
-588000 ekin = 0.414519545772962 | erot = 0.449492951760492 | epot = -15.4815265325182 | etot = -14.6175140349848
-589000 ekin = 0.419597612555348 | erot = 0.433900487905301 | epot = -15.4710121354448 | etot = -14.6175140349842
-590000 ekin = 0.423852083806582 | erot = 0.418210489542943 | epot = -15.4595766083332 | etot = -14.6175140349837
-591000 ekin = 0.427186671517495 | erot = 0.402521929657886 | epot = -15.447222636158 | etot = -14.6175140349827
-592000 ekin = 0.429506137373701 | erot = 0.386943005728732 | epot = -15.4339631780827 | etot = -14.6175140349803
-593000 ekin = 0.430723706116628 | erot = 0.371594936609101 | epot = -15.4198326777017 | etot = -14.617514034976
-594000 ekin = 0.430768094953851 | erot = 0.356614269836485 | epot = -15.4048963997596 | etot = -14.6175140349693
-595000 ekin = 0.429589664830371 | erot = 0.342153609169837 | epot = -15.3892573089603 | etot = -14.6175140349601
-596000 ekin = 0.427165296133683 | erot = 0.328380718540713 | epot = -15.3730600496226 | etot = -14.6175140349482
-597000 ekin = 0.423501658500194 | erot = 0.315475989401854 | epot = -15.3564916828361 | etot = -14.6175140349341
-598000 ekin = 0.418636501255828 | erot = 0.303628359580228 | epot = -15.3397788957539 | etot = -14.6175140349179
-599000 ekin = 0.412638207582772 | erot = 0.293029673722308 | epot = -15.3231819162053 | etot = -14.6175140349002
-600000 ekin = 0.405603414753991 | erot = 0.283867637225042 | epot = -15.306985086861 | etot = -14.617514034882
-601000 ekin = 0.397652939448921 | erot = 0.276317573359969 | epot = -15.2914845476729 | etot = -14.617514034864
-602000 ekin = 0.388926339151973 | erot = 0.270533300127964 | epot = -15.2769736741272 | etot = -14.6175140348473
-603000 ekin = 0.379575547711316 | erot = 0.266637582798161 | epot = -15.2637271653423 | etot = -14.6175140348328
-604000 ekin = 0.36975811222467 | erot = 0.264712769809215 | epot = -15.2519849168554 | etot = -14.6175140348215
-605000 ekin = 0.359630614964768 | erot = 0.264792359550132 | epot = -15.241937009329 | etot = -14.6175140348141
-606000 ekin = 0.349342882571473 | erot = 0.266854337886995 | epot = -15.2337112552696 | etot = -14.6175140348112
-607000 ekin = 0.339033558751712 | erot = 0.270817131627804 | epot = -15.2273647251924 | etot = -14.6175140348129
-608000 ekin = 0.328827538259548 | erot = 0.276538908097638 | epot = -15.2228804811762 | etot = -14.617514034819
-609000 ekin = 0.31883562108778 | erot = 0.283820700144897 | epot = -15.2201703560617 | etot = -14.6175140348291
-610000 ekin = 0.30915654256846 | erot = 0.292413461056469 | epot = -15.219084038467 | etot = -14.617514034842
-611000 ekin = 0.299881272108338 | erot = 0.302028697870661 | epot = -15.2194240048357 | etot = -14.6175140348567
-612000 ekin = 0.291099167856369 | erot = 0.312351863790414 | epot = -15.2209650665183 | etot = -14.6175140348715
-613000 ekin = 0.282905257831717 | erot = 0.323057294042809 | epot = -15.2234765867597 | etot = -14.6175140348852
-614000 ekin = 0.275407632339979 | erot = 0.333823223653552 | epot = -15.2267448908899 | etot = -14.6175140348964
-615000 ekin = 0.268733725567263 | erot = 0.344345386321353 | epot = -15.2305931467927 | etot = -14.6175140349041
-616000 ekin = 0.26303418113654 | erot = 0.354347879927357 | epot = -15.2348960959719 | etot = -14.617514034908
-617000 ekin = 0.258483071857804 | erot = 0.363590372787407 | epot = -15.2395874795532 | etot = -14.617514034908
-618000 ekin = 0.255273496413556 | erot = 0.37187125453879 | epot = -15.2446587858571 | etot = -14.6175140349048
-619000 ekin = 0.253608004174612 | erot = 0.379026921287115 | epot = -15.2501489603613 | etot = -14.6175140348996
-620000 ekin = 0.253683881421971 | erot = 0.38492793451358 | epot = -15.2561258508295 | etot = -14.6175140348939
-621000 ekin = 0.255674023709782 | erot = 0.389473226071952 | epot = -15.2626612846714 | etot = -14.6175140348897
-622000 ekin = 0.259704853367547 | erot = 0.392583779639718 | epot = -15.2698026678959 | etot = -14.6175140348886
-623000 ekin = 0.26583342999938 | erot = 0.394197274405698 | epot = -15.2775447392974 | etot = -14.6175140348924
-624000 ekin = 0.274026439188205 | erot = 0.394265031624513 | epot = -15.2858055057147 | etot = -14.617514034902
-625000 ekin = 0.284144015738361 | erot = 0.392752285176072 | epot = -15.2944103358322 | etot = -14.6175140349178
-626000 ekin = 0.295931256226117 | erot = 0.3896423443803 | epot = -15.3030876355457 | etot = -14.6175140349393
-627000 ekin = 0.309019727829642 | erot = 0.384944676504115 | epot = -15.3114784392987 | etot = -14.6175140349649
-628000 ekin = 0.322940275279045 | erot = 0.378706350959298 | epot = -15.3191606612307 | etot = -14.6175140349924
-629000 ekin = 0.33714704369826 | erot = 0.371025698974093 | epot = -15.3256867776909 | etot = -14.6175140350185
-630000 ekin = 0.351051052994966 | erot = 0.362066500826319 | epot = -15.3306315888613 | etot = -14.61751403504
-631000 ekin = 0.364060148819084 | erot = 0.352070586245444 | epot = -15.333644770118 | etot = -14.6175140350535
-632000 ekin = 0.375621025661728 | erot = 0.341366514680726 | epot = -15.3345015753988 | etot = -14.6175140350564
-633000 ekin = 0.38525854122481 | erot = 0.330372092305293 | epot = -15.3331446685769 | etot = -14.6175140350468
-634000 ekin = 0.39260786561676 | erot = 0.319588956493476 | epot = -15.3297108571345 | etot = -14.6175140350243
-635000 ekin = 0.39743609727868 | erot = 0.309588318033233 | epot = -15.3245384503017 | etot = -14.6175140349898
-636000 ekin = 0.399651602685356 | erot = 0.300988094378316 | epot = -15.318153732009 | etot = -14.6175140349453
-637000 ekin = 0.399301141333133 | erot = 0.294422893568946 | epot = -15.3112380697961 | etot = -14.6175140348941
-638000 ekin = 0.396556439147412 | erot = 0.290509369489622 | epot = -15.3045798434768 | etot = -14.6175140348397
-639000 ekin = 0.391692975514002 | erot = 0.289810143797406 | epot = -15.2990171540975 | etot = -14.6175140347861
-640000 ekin = 0.385064212934167 | erot = 0.292799653113662 | epot = -15.2953779007848 | etot = -14.617514034737
-641000 ekin = 0.377074355551307 | erot = 0.299834934663043 | epot = -15.2944233249095 | etot = -14.6175140346952
-642000 ekin = 0.368152133961519 | erot = 0.311133625026294 | epot = -15.296799793651 | etot = -14.6175140346632
-643000 ekin = 0.358727298275115 | erot = 0.326760494743852 | epot = -15.3030018276615 | etot = -14.6175140346425
-644000 ekin = 0.349210670243501 | erot = 0.346622862554313 | epot = -15.3133475674318 | etot = -14.617514034634
-645000 ekin = 0.339977915474887 | erot = 0.370474376280179 | epot = -15.3279663263927 | etot = -14.6175140346377
-646000 ekin = 0.331356734049285 | erot = 0.397926004729584 | epot = -15.346796773432 | etot = -14.6175140346531
-647000 ekin = 0.323616951062017 | erot = 0.428462692622329 | epot = -15.3695936783638 | etot = -14.6175140346795
-648000 ekin = 0.316962984679742 | erot = 0.461463981264509 | epot = -15.39594100066 | etot = -14.6175140347157
-649000 ekin = 0.311528303721762 | erot = 0.496226945506592 | epot = -15.4252692839889 | etot = -14.6175140347606
-650000 ekin = 0.307371814502042 | erot = 0.531990113312007 | epot = -15.4568759626268 | etot = -14.6175140348128
-651000 ekin = 0.304476169211518 | erot = 0.567957247023611 | epot = -15.4899474511058 | etot = -14.6175140348706
-652000 ekin = 0.302748327843053 | erot = 0.603320352539316 | epot = -15.523582715315 | etot = -14.6175140349326
-653000 ekin = 0.302022769689551 | erot = 0.637281675063945 | epot = -15.5568184797506 | etot = -14.6175140349971
-654000 ekin = 0.302067723594143 | erot = 0.669074745116215 | epot = -15.5886565037724 | etot = -14.617514035062
-655000 ekin = 0.302594671774764 | erot = 0.697984728110322 | epot = -15.6180934350104 | etot = -14.6175140351253
-656000 ekin = 0.30327116127365 | erot = 0.723368330432018 | epot = -15.6441535268902 | etot = -14.6175140351846
-657000 ekin = 0.303736663270782 | erot = 0.744673311812384 | epot = -15.6659240103206 | etot = -14.6175140352374
-658000 ekin = 0.303620889262373 | erot = 0.761457272710321 | epot = -15.6825921972542 | etot = -14.6175140352815
-659000 ekin = 0.302563666907973 | erot = 0.773404945480973 | epot = -15.6934826477033 | etot = -14.6175140353143
-660000 ekin = 0.30023539569508 | erot = 0.780343280385769 | epot = -15.698092711415 | etot = -14.6175140353342
-661000 ekin = 0.296355710531891 | erot = 0.782250083093068 | epot = -15.6961198289648 | etot = -14.6175140353398
-662000 ekin = 0.290710478297174 | erot = 0.779257959177616 | epot = -15.6874824728051 | etot = -14.6175140353303
-663000 ekin = 0.283165147463628 | erot = 0.771650651991629 | epot = -15.6723298347615 | etot = -14.6175140353062
-664000 ekin = 0.273673427176436 | erot = 0.759850562455816 | epot = -15.6510380249007 | etot = -14.6175140352684
-665000 ekin = 0.262280913452373 | erot = 0.744397727319011 | epot = -15.6241926759904 | etot = -14.617514035219
-666000 ekin = 0.249123647022469 | erot = 0.725921231744643 | epot = -15.5925589139278 | etot = -14.6175140351607
-667000 ekin = 0.234422061210132 | erot = 0.705104954964981 | epot = -15.5570410512716 | etot = -14.6175140350965
-668000 ekin = 0.218471158369307 | erot = 0.682650243124726 | epot = -15.5186354365237 | etot = -14.6175140350297
-669000 ekin = 0.201627981911825 | erot = 0.659238455806499 | epot = -15.4783804726816 | etot = -14.6175140349633
-670000 ekin = 0.184297501939045 | erot = 0.635496303880848 | epot = -15.4373078407201 | etot = -14.6175140349002
-671000 ekin = 0.166917915804983 | erot = 0.61196652574798 | epot = -15.3963984763957 | etot = -14.6175140348427
-672000 ekin = 0.149946120674174 | erot = 0.589085832361449 | epot = -15.3565459878283 | etot = -14.6175140347927
-673000 ekin = 0.13384380190456 | erot = 0.56717130681257 | epot = -15.3185291434681 | etot = -14.617514034751
-674000 ekin = 0.119064262674554 | erot = 0.546415679820826 | epot = -15.2829939772136 | etot = -14.6175140347183
-675000 ekin = 0.106039855017063 | erot = 0.526891195482464 | epot = -15.2504450851941 | etot = -14.6175140346945
-676000 ekin = 0.0951697078773662 | erot = 0.508561175678426 | epot = -15.2212449182352 | etot = -14.6175140346794
-677000 ekin = 0.0868074519861716 | erot = 0.491297978909916 | epot = -15.1956194655684 | etot = -14.6175140346723
-678000 ekin = 0.0812485969712638 | erot = 0.474905301099129 | epot = -15.1736679327428 | etot = -14.6175140346724
-679000 ekin = 0.078717761980004 | erot = 0.459143233464715 | epot = -15.1553750301235 | etot = -14.6175140346788
-680000 ekin = 0.0793562024648403 | erot = 0.443753980649279 | epot = -15.140624217805 | etot = -14.6175140346909
-681000 ekin = 0.083210490078987 | erot = 0.428486254341738 | epot = -15.1292107791286 | etot = -14.6175140347079
-682000 ekin = 0.0902236865225082 | erot = 0.413116880933255 | epot = -15.1208546021848 | etot = -14.617514034729
-683000 ekin = 0.1002305434624 | erot = 0.397468585264337 | epot = -15.1152131634801 | etot = -14.6175140347534
-684000 ekin = 0.112958164258862 | erot = 0.381423459018558 | epot = -15.1118956580575 | etot = -14.61751403478
-685000 ekin = 0.128033094046143 | erot = 0.364932120277273 | epot = -15.1104792491312 | etot = -14.6175140348077
-686000 ekin = 0.144995008361598 | erot = 0.348018922992613 | epot = -15.1105279661894 | etot = -14.6175140348352
-687000 ekin = 0.163316207854765 | erot = 0.330783730220992 | epot = -15.1116139729366 | etot = -14.6175140348609
-688000 ekin = 0.182425234215549 | erot = 0.313400732953834 | epot = -15.1133400020526 | etot = -14.6175140348832
-689000 ekin = 0.201732335852576 | erot = 0.296114640201427 | epot = -15.1153610109552 | etot = -14.6175140349012
-690000 ekin = 0.220654383891153 | erot = 0.279234374240419 | epot = -15.1174027930454 | etot = -14.6175140349138
-691000 ekin = 0.23863718992453 | erot = 0.263124260136845 | epot = -15.119275484982 | etot = -14.6175140349206
-692000 ekin = 0.255173895596428 | erot = 0.248192653897456 | epot = -15.1208805844157 | etot = -14.6175140349218
-693000 ekin = 0.269818995118043 | erot = 0.234878024009094 | epot = -15.1222110540447 | etot = -14.6175140349176
-694000 ekin = 0.282198402189112 | erot = 0.223632668706412 | epot = -15.1233451058045 | etot = -14.617514034909
-695000 ekin = 0.292016609393229 | erot = 0.214904477348979 | epot = -15.1244351216391 | etot = -14.6175140348969
-696000 ekin = 0.299062308191109 | erot = 0.209117382947929 | epot = -15.1256937260213 | etot = -14.6175140348822
-697000 ekin = 0.303213809972136 | erot = 0.206651361568472 | epot = -15.1273792064065 | etot = -14.6175140348659
-698000 ekin = 0.304445256192184 | erot = 0.207822979229852 | epot = -15.1297822702706 | etot = -14.6175140348485
-699000 ekin = 0.30283398390494 | erot = 0.212867544425252 | epot = -15.1332155631608 | etot = -14.6175140348306
-700000 ekin = 0.298568596343312 | erot = 0.221923881123307 | epot = -15.1380065122785 | etot = -14.6175140348119
-701000 ekin = 0.291956369738233 | erot = 0.235022588976802 | epot = -15.1444929935075 | etot = -14.6175140347925
-702000 ekin = 0.283427734153824 | erot = 0.252078414121441 | epot = -15.153020183048 | etot = -14.6175140347727
-703000 ekin = 0.273534855576733 | erot = 0.272887068861325 | epot = -15.163935959191 | etot = -14.6175140347529
-704000 ekin = 0.26294104616422 | erot = 0.297126498876385 | epot = -15.1775815797744 | etot = -14.6175140347338
-705000 ekin = 0.252398060444351 | erot = 0.324362359960341 | epot = -15.1942744551221 | etot = -14.6175140347174
-706000 ekin = 0.242709489752058 | erot = 0.354057349893431 | epot = -15.2142808743514 | etot = -14.6175140347059
-707000 ekin = 0.234680465258621 | erot = 0.385584073394173 | epot = -15.2377785733552 | etot = -14.6175140347024
-708000 ekin = 0.229056562326141 | erot = 0.418241319394794 | epot = -15.264811916431 | etot = -14.6175140347101
-709000 ekin = 0.226457657533242 | erot = 0.451273895783572 | epot = -15.2952455880485 | etot = -14.6175140347317
-710000 ekin = 0.227314828595294 | erot = 0.483896330830862 | epot = -15.328725194195 | etot = -14.6175140347688
-711000 ekin = 0.23181947949711 | erot = 0.515320742171119 | epot = -15.3646542564899 | etot = -14.6175140348216
-712000 ekin = 0.239893150548946 | erot = 0.544788749312626 | epot = -15.4021959347498 | etot = -14.6175140348882
-713000 ekin = 0.25118375882327 | erot = 0.571606341188741 | epot = -15.4403041349767 | etot = -14.6175140349647
-714000 ekin = 0.265090036185506 | erot = 0.5951798863727 | epot = -15.4777839576035 | etot = -14.6175140350453
-715000 ekin = 0.280811306968538 | erot = 0.615050345044185 | epot = -15.5133756871366 | etot = -14.6175140351239
-716000 ekin = 0.297415784950386 | erot = 0.63092216570354 | epot = -15.5458519858478 | etot = -14.6175140351939
-717000 ekin = 0.313918116237893 | erot = 0.642683345316623 | epot = -15.5741154968041 | etot = -14.6175140352496
-718000 ekin = 0.329356373327087 | erot = 0.650413757300117 | epot = -15.597284165914 | etot = -14.6175140352868
-719000 ekin = 0.34286009348443 | erot = 0.654380316354403 | epot = -15.6147544451422 | etot = -14.6175140353033
-720000 ekin = 0.35370349740302 | erot = 0.655019233384483 | epot = -15.6262367660863 | etot = -14.6175140352988
-721000 ekin = 0.361340844905818 | erot = 0.652906431496234 | epot = -15.6317613116767 | etot = -14.6175140352747
-722000 ekin = 0.365423978941542 | erot = 0.648719378780847 | epot = -15.6316573929562 | etot = -14.6175140352338
-723000 ekin = 0.365803989072271 | erot = 0.643193727890392 | epot = -15.6265117521426 | etot = -14.6175140351799
-724000 ekin = 0.362520178745276 | erot = 0.637078359572933 | epot = -15.6171125734355 | etot = -14.6175140351173
-725000 ekin = 0.355779938480328 | erot = 0.631092082280429 | epot = -15.604386055811 | etot = -14.6175140350503
-726000 ekin = 0.345932952941784 | erot = 0.625884613514165 | epot = -15.5893316014386 | etot = -14.6175140349826
-727000 ekin = 0.333442641405631 | erot = 0.622003743386354 | epot = -15.5729604197102 | etot = -14.6175140349182
-728000 ekin = 0.318857050497206 | erot = 0.619869891937827 | epot = -15.5562409772948 | etot = -14.6175140348598
-729000 ekin = 0.302780724957336 | erot = 0.619758691690166 | epot = -15.5400534514572 | etot = -14.6175140348097
-730000 ekin = 0.285848455041273 | erot = 0.621791770570761 | epot = -15.5251542603814 | etot = -14.6175140347694
-731000 ekin = 0.268701272205121 | erot = 0.625935552811619 | epot = -15.5121508597567 | etot = -14.6175140347399
-732000 ekin = 0.251964649664111 | erot = 0.632007594592137 | epot = -15.5014862789778 | etot = -14.6175140347216
-733000 ekin = 0.236228569496749 | erot = 0.639689689353067 | epot = -15.493432293564 | etot = -14.6175140347142
-734000 ekin = 0.222028960746785 | erot = 0.648546698715147 | epot = -15.4880896941795 | etot = -14.6175140347175
-735000 ekin = 0.209830023527889 | erot = 0.658049804517642 | epot = -15.4853938627762 | etot = -14.6175140347306
-736000 ekin = 0.200007166761123 | erot = 0.667602683399471 | epot = -15.4851238849136 | etot = -14.617514034753
-737000 ekin = 0.19283071962502 | erot = 0.676569044421092 | epot = -15.4869137988299 | etot = -14.6175140347838
-738000 ekin = 0.188451200585513 | erot = 0.684300102137722 | epot = -15.4902653375454 | etot = -14.6175140348222
-739000 ekin = 0.186887639936557 | erot = 0.690160900651572 | epot = -15.4945625754553 | etot = -14.6175140348671
-740000 ekin = 0.188021068410415 | erot = 0.693554915034912 | epot = -15.4990900183627 | etot = -14.6175140349173
-741000 ekin = 0.19159556899499 | erot = 0.69394692273054 | epot = -15.503056526696 | etot = -14.6175140349705
-742000 ekin = 0.197228843628155 | erot = 0.690884208638677 | epot = -15.5056270872913 | etot = -14.6175140350244
-743000 ekin = 0.204433503637525 | erot = 0.684016821527742 | epot = -15.5059643602409 | etot = -14.6175140350756
-744000 ekin = 0.212648433381485 | erot = 0.673116668202851 | epot = -15.503279136705 | etot = -14.6175140351207
-745000 ekin = 0.221277722248097 | erot = 0.658094727365381 | epot = -15.4968864847691 | etot = -14.6175140351556
-746000 ekin = 0.229733012317463 | erot = 0.63901458378143 | epot = -15.4862616312764 | etot = -14.6175140351775
-747000 ekin = 0.237474044144344 | erot = 0.616100096672917 | epot = -15.4710881760012 | etot = -14.6175140351839
-748000 ekin = 0.244042266762894 | erot = 0.589734872787402 | epot = -15.4512911747244 | etot = -14.6175140351741
-749000 ekin = 0.249083597953193 | erot = 0.560451518403377 | epot = -15.4270491515054 | etot = -14.6175140351488
-750000 ekin = 0.252358330147156 | erot = 0.528910066811303 | epot = -15.3987824320686 | etot = -14.6175140351102
-751000 ekin = 0.253738423481677 | erot = 0.495866496254572 | epot = -15.367118954798 | etot = -14.6175140350618
-752000 ekin = 0.253194394015732 | erot = 0.46213378533314 | epot = -15.3328422143564 | etot = -14.6175140350075
-753000 ekin = 0.250775308155814 | erot = 0.428539072350427 | epot = -15.2968284154581 | etot = -14.6175140349519
-754000 ekin = 0.246585878546982 | erot = 0.395880964578682 | epot = -15.2599808780245 | etot = -14.6175140348988
-755000 ekin = 0.240764398113247 | erot = 0.364890850085507 | epot = -15.2231692830502 | etot = -14.6175140348515
-756000 ekin = 0.233464471043397 | erot = 0.336201330030416 | epot = -15.1871798358858 | etot = -14.6175140348119
-757000 ekin = 0.22484246715835 | erot = 0.310323830730206 | epot = -15.15268033267 | etot = -14.6175140347814
-758000 ekin = 0.215051562421395 | erot = 0.287636293952656 | epot = -15.1202018911341 | etot = -14.61751403476
-759000 ekin = 0.204242275876241 | erot = 0.26838075350982 | epot = -15.0901370641326 | etot = -14.6175140347466
-760000 ekin = 0.192568636065448 | erot = 0.252669695562805 | epot = -15.062752366368 | etot = -14.6175140347397
-761000 ekin = 0.180198520175862 | erot = 0.240499428911612 | epot = -15.0382119838248 | etot = -14.6175140347373
-762000 ekin = 0.167326299029169 | erot = 0.231768292967749 | epot = -15.016608626734 | etot = -14.6175140347371
-763000 ekin = 0.154185685901938 | erot = 0.226297425416151 | epot = -14.997997146055 | etot = -14.6175140347369
-764000 ekin = 0.14106063274887 | erot = 0.22385200334861 | epot = -14.9824266708324 | etot = -14.6175140347349
-765000 ekin = 0.128292252296672 | erot = 0.224161332818099 | epot = -14.9699676198448 | etot = -14.6175140347301
-766000 ekin = 0.116280064488082 | erot = 0.226936813023217 | epot = -14.9607309122327 | etot = -14.6175140347214
-767000 ekin = 0.105476340626952 | erot = 0.231887507270348 | epot = -14.9548778826068 | etot = -14.6175140347095
-768000 ekin = 0.0963728909459186 | erot = 0.238733641345068 | epot = -14.9526205669854 | etot = -14.6175140346944
-769000 ekin = 0.0894802427431469 | erot = 0.247218655408997 | epot = -14.9542129328296 | etot = -14.6175140346774
-770000 ekin = 0.0852997361092876 | erot = 0.257120353608144 | epot = -14.9599341243774 | etot = -14.61751403466
-771000 ekin = 0.0842896183570361 | erot = 0.268261228608818 | epot = -14.9700648816097 | etot = -14.6175140346439
-772000 ekin = 0.0868267987477087 | erot = 0.280517313419977 | epot = -14.984858146799 | etot = -14.6175140346314
-773000 ekin = 0.0931666172479923 | erot = 0.29382416266008 | epot = -15.004504814533 | etot = -14.6175140346249
-774000 ekin = 0.103403843826641 | erot = 0.308178073397097 | epot = -15.0290959518507 | etot = -14.6175140346269
-775000 ekin = 0.117439110045724 | erot = 0.323630675217774 | epot = -15.0585838199035 | etot = -14.61751403464
-776000 ekin = 0.134955835365939 | erot = 0.340275613675428 | epot = -15.0927454837075 | etot = -14.6175140346662
-777000 ekin = 0.155413263635942 | erot = 0.358227842745886 | epot = -15.1311551410881 | etot = -14.6175140347063
-778000 ekin = 0.178060391221854 | erot = 0.377596905889472 | epot = -15.1731713318715 | etot = -14.6175140347601
-779000 ekin = 0.201973803865606 | erot = 0.398457850158034 | epot = -15.217945688849 | etot = -14.6175140348253
-780000 ekin = 0.226119091214232 | erot = 0.420824480238242 | epot = -15.2644576063504 | etot = -14.6175140348979
-781000 ekin = 0.24943115662658 | erot = 0.444629585314812 | epot = -15.311574776914 | etot = -14.6175140349726
-782000 ekin = 0.270904470269597 | erot = 0.469715692367534 | epot = -15.3581341976802 | etot = -14.617514035043
-783000 ekin = 0.28968127378351 | erot = 0.495837747641239 | epot = -15.4030330565279 | etot = -14.6175140351032
-784000 ekin = 0.305125009986887 | erot = 0.522676532161855 | epot = -15.4453155772971 | etot = -14.6175140351484
-785000 ekin = 0.316868262923396 | erot = 0.54985935370727 | epot = -15.4842416518065 | etot = -14.6175140351758
-786000 ekin = 0.324828845889219 | erot = 0.576983310022926 | epot = -15.5193261910972 | etot = -14.6175140351851
-787000 ekin = 0.329193233879357 | erot = 0.603636505801434 | epot = -15.550343774859 | etot = -14.6175140351782
-788000 ekin = 0.330371864852122 | erot = 0.629413875563613 | epot = -15.5772997755747 | etot = -14.617514035159
-789000 ekin = 0.328934711355469 | erot = 0.653926193132238 | epot = -15.6003749396201 | etot = -14.6175140351324
-790000 ekin = 0.325537319473758 | erot = 0.676802790006183 | epot = -15.6198541445837 | etot = -14.6175140351038
-791000 ekin = 0.32084726793344 | erot = 0.69768994321138 | epot = -15.6360512462227 | etot = -14.6175140350779
-792000 ekin = 0.315479253539376 | erot = 0.716247584423856 | epot = -15.6492408730215 | etot = -14.6175140350583
-793000 ekin = 0.309944490982093 | erot = 0.732146955921931 | epot = -15.6596054819516 | etot = -14.6175140350476
-794000 ekin = 0.304617480925228 | erot = 0.745071299199299 | epot = -15.6672028151708 | etot = -14.6175140350463
-795000 ekin = 0.299720880976412 | erot = 0.754720862084488 | epot = -15.6719557781149 | etot = -14.617514035054
-796000 ekin = 0.29532739618015 | erot = 0.760822658787176 | epot = -15.6736640900359 | etot = -14.6175140350686
-797000 ekin = 0.291376296851662 | erot = 0.763144639344813 | epot = -15.6720349712838 | etot = -14.6175140350874
-798000 ekin = 0.287701294703692 | erot = 0.761513269131305 | epot = -15.6667285989415 | etot = -14.6175140351065
-799000 ekin = 0.284065979572203 | erot = 0.755832991336525 | epot = -15.6574130060308 | etot = -14.617514035122
-800000 ekin = 0.280202790631629 | erot = 0.746105645863904 | epot = -15.643822471626 | etot = -14.6175140351305
-801000 ekin = 0.275851560112625 | erot = 0.732447665813198 | epot = -15.6258132610544 | etot = -14.6175140351285
-802000 ekin = 0.27079403443356 | erot = 0.715102809072512 | epot = -15.6034108786199 | etot = -14.6175140351138
-803000 ekin = 0.264881442636428 | erot = 0.694448356025774 | epot = -15.5768438337476 | etot = -14.6175140350854
-804000 ekin = 0.258053167891064 | erot = 0.670993199746582 | epot = -15.5465604026809 | etot = -14.6175140350432
-805000 ekin = 0.250345604728439 | erot = 0.64536694143664 | epot = -15.5132265811537 | etot = -14.6175140349886
-806000 ekin = 0.241890533712057 | erot = 0.618299214644394 | epot = -15.4777037832804 | etot = -14.6175140349239
-807000 ekin = 0.232905655207338 | erot = 0.590591287736413 | epot = -15.4410109777962 | etot = -14.6175140348525
-808000 ekin = 0.223678061733332 | erot = 0.563080896688416 | epot = -15.4042729931999 | etot = -14.6175140347781
-809000 ekin = 0.214543035230941 | erot = 0.536602758842007 | epot = -15.3686598287782 | etot = -14.6175140347053
-810000 ekin = 0.20586048831352 | erot = 0.511947500023869 | epot = -15.3353220229752 | etot = -14.6175140346378
-811000 ekin = 0.197991117805961 | erot = 0.489821758278059 | epot = -15.3053269106636 | etot = -14.6175140345796
-812000 ekin = 0.191273941671482 | erot = 0.470812030934247 | epot = -15.2796000071394 | etot = -14.6175140345337
-813000 ekin = 0.186006404369946 | erot = 0.455354451062637 | epot = -15.2588748899354 | etot = -14.6175140345029
-814000 ekin = 0.182427753712325 | erot = 0.443712201374086 | epot = -15.243653989575 | etot = -14.6175140344886
-815000 ekin = 0.18070598633538 | erot = 0.435961774091637 | epot = -15.2341817949191 | etot = -14.617514034492
-816000 ekin = 0.180928373605466 | erot = 0.43198881411332 | epot = -15.2304312222318 | etot = -14.617514034513
-817000 ekin = 0.183095431234163 | erot = 0.431493858263641 | epot = -15.2321033240487 | etot = -14.6175140345509
-818000 ekin = 0.187118173911448 | erot = 0.434007895069537 | epot = -15.2386401035849 | etot = -14.617514034604
-819000 ekin = 0.19281856805337 | erot = 0.438917286806818 | epot = -15.24924988953 | etot = -14.6175140346698
-820000 ekin = 0.199933211814762 | erot = 0.445497181488378 | epot = -15.2629444280487 | etot = -14.6175140347455
-821000 ekin = 0.208120374081947 | erot = 0.45295206948383 | epot = -15.2785864783932 | etot = -14.6175140348274
-822000 ekin = 0.216970558498262 | erot = 0.460461605795687 | epot = -15.2949461992055 | etot = -14.6175140349115
-823000 ekin = 0.226020685629107 | erot = 0.467229260922838 | epot = -15.3107639815453 | etot = -14.6175140349933
-824000 ekin = 0.234771793851542 | erot = 0.472530858216688 | epot = -15.324816687137 | etot = -14.6175140350687
-825000 ekin = 0.242709867661977 | erot = 0.475759712130444 | epot = -15.3359836149261 | etot = -14.6175140351336
-826000 ekin = 0.24932906085789 | erot = 0.476465014357235 | epot = -15.3433081103995 | etot = -14.6175140351844
-827000 ekin = 0.254156259485729 | erot = 0.474380409602746 | epot = -15.3460507043068 | etot = -14.6175140352183
-828000 ekin = 0.256775693170751 | erot = 0.469440383344517 | epot = -15.3437301117489 | etot = -14.6175140352337
-829000 ekin = 0.256852201216646 | erot = 0.461783092102062 | epot = -15.3361493285486 | etot = -14.6175140352299
-830000 ekin = 0.254151805816703 | erot = 0.45173946704119 | epot = -15.3234053080652 | etot = -14.6175140352073
-831000 ekin = 0.248558416433715 | erot = 0.439809632306566 | epot = -15.3058820839078 | etot = -14.6175140351675
-832000 ekin = 0.240085737091028 | erot = 0.426628719076058 | epot = -15.2842284912798 | etot = -14.6175140351127
-833000 ekin = 0.228883712687663 | erot = 0.412924890624256 | epot = -15.2593226383578 | etot = -14.6175140350459
-834000 ekin = 0.215239082681816 | erot = 0.399472764056069 | epot = -15.2322258817084 | etot = -14.6175140349706
-835000 ekin = 0.199569787294636 | erot = 0.38704544051957 | epot = -15.2041292627046 | etot = -14.6175140348904
-836000 ekin = 0.182413100763742 | erot = 0.376368114580784 | epot = -15.176295250154 | etot = -14.6175140348094
-837000 ekin = 0.164407483062677 | erot = 0.368075825931377 | epot = -15.1499973437255 | etot = -14.6175140347315
-838000 ekin = 0.146268295773427 | erot = 0.362677435797702 | epot = -15.1264597662312 | etot = -14.6175140346601
-839000 ekin = 0.128757768426377 | erot = 0.360527421580394 | epot = -15.1067992246057 | etot = -14.6175140345989
-840000 ekin = 0.112649960717962 | erot = 0.361806618656276 | epot = -15.0919706139251 | etot = -14.6175140345508
-841000 ekin = 0.0986919456676882 | erot = 0.366512603929065 | epot = -15.0827185841154 | etot = -14.6175140345186
-842000 ekin = 0.0875630029234267 | erot = 0.374460003555766 | epot = -15.0795370409834 | etot = -14.6175140345042
-843000 ekin = 0.0798341847686289 | erot = 0.385290606532755 | epot = -15.08263882581 | etot = -14.6175140345086
-844000 ekin = 0.0759310929907371 | erot = 0.398492769729592 | epot = -15.0919378972526 | etot = -14.6175140345323
-845000 ekin = 0.0761029610203549 | erot = 0.413429207168603 | epot = -15.1070462027631 | etot = -14.6175140345741
-846000 ekin = 0.0804010613290312 | erot = 0.429371869322519 | epot = -15.1272869652842 | etot = -14.6175140346326
-847000 ekin = 0.0886689809240991 | erot = 0.445542241998012 | epot = -15.1517252576266 | etot = -14.6175140347045
-848000 ekin = 0.10054642145979 | erot = 0.461155038711596 | epot = -15.1792154949571 | etot = -14.6175140347857
-849000 ekin = 0.115486960010843 | erot = 0.475462945351667 | epot = -15.2084639402341 | etot = -14.6175140348716
-850000 ekin = 0.132788806695687 | erot = 0.487799837752767 | epot = -15.2381026794056 | etot = -14.6175140349572
-851000 ekin = 0.151636227786327 | erot = 0.497619785576575 | epot = -15.2667700484 | etot = -14.6175140350371
-852000 ekin = 0.171148194576108 | erot = 0.504529242627505 | epot = -15.2931914723103 | etot = -14.6175140351066
-853000 ekin = 0.19043015939565 | erot = 0.508310157461236 | epot = -15.3162543520186 | etot = -14.6175140351617
-854000 ekin = 0.208624756899518 | erot = 0.508932337650936 | epot = -15.3350711297498 | etot = -14.6175140351993
-855000 ekin = 0.224957674812131 | erot = 0.506554231539352 | epot = -15.3490259415693 | etot = -14.6175140352178
-856000 ekin = 0.238775816538927 | erot = 0.501512259960049 | epot = -15.3578021117157 | etot = -14.6175140352167
-857000 ekin = 0.249575992233873 | erot = 0.494299801981698 | epot = -15.3613898294123 | etot = -14.6175140351968
-858000 ekin = 0.257023502073655 | erot = 0.485537766821928 | epot = -15.3600753040554 | etot = -14.6175140351598
-859000 ekin = 0.260960921285528 | erot = 0.475939247615908 | epot = -15.3544142040099 | etot = -14.6175140351085
-860000 ekin = 0.261408037072217 | erot = 0.46627098460475 | epot = -15.3451930567228 | etot = -14.6175140350458
-861000 ekin = 0.258554187538184 | erot = 0.457314264403307 | epot = -15.3333824869164 | etot = -14.6175140349749
-862000 ekin = 0.252744258032984 | erot = 0.449827506886398 | epot = -15.3200857998187 | etot = -14.6175140348993
-863000 ekin = 0.244459417796508 | erot = 0.44451214183432 | epot = -15.3064855944533 | etot = -14.6175140348225
-864000 ekin = 0.234293368840137 | erot = 0.441983030939926 | epot = -15.2937904345275 | etot = -14.6175140347475
-865000 ekin = 0.222924696623973 | erot = 0.442744308395109 | epot = -15.2831830396966 | etot = -14.6175140346776
-866000 ekin = 0.211086026109098 | erot = 0.447169652381157 | epot = -15.275769713106 | etot = -14.6175140346158
-867000 ekin = 0.199530465892687 | erot = 0.455487658924226 | epot = -15.2725321593816 | etot = -14.6175140345647
-868000 ekin = 0.188996288427053 | erot = 0.467771811643752 | epot = -15.2742821345979 | etot = -14.6175140345271
-869000 ekin = 0.180171161859058 | erot = 0.4839348556269 | epot = -15.2816200519912 | etot = -14.6175140345052
-870000 ekin = 0.173657413868177 | erot = 0.503727420429686 | epot = -15.2948988687985 | etot = -14.6175140345006
-871000 ekin = 0.169940429081807 | erot = 0.526741193132036 | epot = -15.3141956567285 | etot = -14.6175140345146
-872000 ekin = 0.16936227417812 | erot = 0.552417088945945 | epot = -15.3392933976716 | etot = -14.6175140345475
-873000 ekin = 0.172102391201256 | erot = 0.580058846014348 | epot = -15.3696752718142 | etot = -14.6175140345986
-874000 ekin = 0.178167002901486 | erot = 0.608852557307869 | epot = -15.4045335948759 | etot = -14.6175140346666
-875000 ekin = 0.187388233890387 | erot = 0.637892396630056 | epot = -15.4427946652691 | etot = -14.6175140347487
-876000 ekin = 0.199433181367003 | erot = 0.666212376945488 | epot = -15.4831595931541 | etot = -14.6175140348416
-877000 ekin = 0.213822249050295 | erot = 0.69282332523819 | epot = -15.5241596092293 | etot = -14.6175140349408
-878000 ekin = 0.229955728385689 | erot = 0.716754212645022 | epot = -15.5642239760723 | etot = -14.6175140350416
-879000 ekin = 0.247146104644683 | erot = 0.737095186135023 | epot = -15.6017553259188 | etot = -14.6175140351391
-880000 ekin = 0.264653797001979 | erot = 0.753040153406023 | epot = -15.6352079856363 | etot = -14.6175140352283
-881000 ekin = 0.281723784261018 | erot = 0.76392624159128 | epot = -15.6631640611574 | etot = -14.6175140353051
-882000 ekin = 0.29762064160649 | erot = 0.769267373447792 | epot = -15.68440205042 | etot = -14.6175140353658
-883000 ekin = 0.311659967165901 | erot = 0.768779581882543 | epot = -15.6979535844562 | etot = -14.6175140354077
-884000 ekin = 0.323234773767649 | erot = 0.762396270684338 | epot = -15.7031450798815 | etot = -14.6175140354295
-885000 ekin = 0.331836099624964 | erot = 0.750272396067583 | epot = -15.6996225311231 | etot = -14.6175140354306
-886000 ekin = 0.337067751563746 | erot = 0.732777385265791 | epot = -15.6873591722412 | etot = -14.6175140354117
-887000 ekin = 0.338655649766074 | erot = 0.710477420750299 | epot = -15.6666471058906 | etot = -14.6175140353742
-888000 ekin = 0.336452632420706 | erot = 0.684108417156166 | epot = -15.6380750848972 | etot = -14.6175140353204
-889000 ekin = 0.330439768515544 | erot = 0.654541548240117 | epot = -15.6024953520084 | etot = -14.6175140352528
-890000 ekin = 0.320725208484752 | erot = 0.622743520027164 | epot = -15.5609827636863 | etot = -14.6175140351744
-891000 ekin = 0.307541386208986 | erot = 0.589733936087572 | epot = -15.5147893573846 | etot = -14.6175140350881
-892000 ekin = 0.2912409981298 | erot = 0.556542080398037 | epot = -15.4652971135247 | etot = -14.6175140349969
-893000 ekin = 0.272291667891316 | erot = 0.524165278720867 | epot = -15.413970981516 | etot = -14.6175140349038
-894000 ekin = 0.251268620703445 | erot = 0.493530718297755 | epot = -15.3623133738123 | etot = -14.6175140348111
-895000 ekin = 0.228844131843626 | erot = 0.465462234286617 | epot = -15.3118204008516 | etot = -14.6175140347214
-896000 ekin = 0.205772103521913 | erot = 0.440653137307236 | epot = -15.2639392754666 | etot = -14.6175140346375
-897000 ekin = 0.182866017803022 | erot = 0.419645693758353 | epot = -15.2200257461231 | etot = -14.6175140345618
-898000 ekin = 0.16096887000853 | erot = 0.402817425242944 | epot = -15.1813003297485 | etot = -14.617514034497
-899000 ekin = 0.1409146251284 | erot = 0.39037402416295 | epot = -15.1488026837377 | etot = -14.6175140344464
-900000 ekin = 0.123482269337589 | erot = 0.38234845168916 | epot = -15.1233447554394 | etot = -14.6175140344126
-901000 ekin = 0.109345484385139 | erot = 0.37860573755432 | epot = -15.1054652563377 | etot = -14.6175140343982
-902000 ekin = 0.0990229789068497 | erot = 0.378853140166106 | epot = -15.0953901534782 | etot = -14.6175140344052
-903000 ekin = 0.0928360184564096 | erot = 0.382655585825617 | epot = -15.0930056387162 | etot = -14.6175140344341
-904000 ekin = 0.090880112387998 | erot = 0.389456554773451 | epot = -15.0978507016453 | etot = -14.6175140344838
-905000 ekin = 0.0930167096525896 | erot = 0.39860464884997 | epot = -15.1091353930541 | etot = -14.6175140345515
-906000 ekin = 0.0988880708462436 | erot = 0.409385812369162 | epot = -15.1257879178478 | etot = -14.6175140346324
-907000 ekin = 0.107954659147334 | erot = 0.421060528764045 | epot = -15.1465292226318 | etot = -14.6175140347204
-908000 ekin = 0.119550305154274 | erot = 0.432904367174429 | epot = -15.1699687071372 | etot = -14.6175140348085
-909000 ekin = 0.132947118364179 | erot = 0.444249232158146 | epot = -15.1947103854125 | etot = -14.6175140348901
-910000 ekin = 0.147420543333259 | erot = 0.454521879656393 | epot = -15.2194564579492 | etot = -14.6175140349596
-911000 ekin = 0.162305506309105 | erot = 0.463275978359197 | epot = -15.243095519681 | etot = -14.6175140350127
-912000 ekin = 0.177037050912772 | erot = 0.470214361754794 | epot = -15.2647654477151 | etot = -14.6175140350475
-913000 ekin = 0.191172462463139 | erot = 0.47519909256644 | epot = -15.2838855900937 | etot = -14.6175140350642
-914000 ekin = 0.204395616840708 | erot = 0.478248345048065 | epot = -15.300157996953 | etot = -14.6175140350642
-915000 ekin = 0.21650723869536 | erot = 0.479520616572313 | epot = -15.3135418903184 | etot = -14.6175140350508
-916000 ekin = 0.227406352399341 | erot = 0.479288139236201 | epot = -15.3242085266631 | etot = -14.6175140350275
-917000 ekin = 0.237068358848407 | erot = 0.477902392723181 | epot = -15.33248478657 | etot = -14.6175140349984
-918000 ekin = 0.245524170399248 | erot = 0.475755244752233 | epot = -15.3387934501184 | etot = -14.6175140349669
-919000 ekin = 0.252843202023962 | erot = 0.473239468155714 | epot = -15.3435967051161 | etot = -14.6175140349364
-920000 ekin = 0.259121284815245 | erot = 0.470712244290019 | epot = -15.3473475640143 | etot = -14.6175140349091
-921000 ekin = 0.264473144076567 | erot = 0.468464808092164 | epot = -15.3504519870555 | etot = -14.6175140348867
-922000 ekin = 0.269028180853978 | erot = 0.466700668341743 | epot = -15.3532428840659 | etot = -14.6175140348702
-923000 ekin = 0.272927944745733 | erot = 0.465523908452111 | epot = -15.3559658880574 | etot = -14.6175140348595
-924000 ekin = 0.276323793829006 | erot = 0.464938026324776 | epot = -15.3587758550082 | etot = -14.6175140348544
-925000 ekin = 0.279373649323261 | erot = 0.464854721380715 | epot = -15.361742405558 | etot = -14.617514034854
-926000 ekin = 0.282237300897746 | erot = 0.465111106681012 | epot = -15.3648624424358 | etot = -14.617514034857
-927000 ekin = 0.285070250341514 | erot = 0.465493135293291 | epot = -15.368077420497 | etot = -14.6175140348622
-928000 ekin = 0.288016501944524 | erot = 0.465762600718085 | epot = -15.3712931375312 | etot = -14.6175140348686
-929000 ekin = 0.291201026098177 | erot = 0.465684740678902 | epot = -15.3743998016517 | etot = -14.6175140348746
-930000 ekin = 0.294722459178862 | erot = 0.465054261989064 | epot = -15.3772907560474 | etot = -14.6175140348795
-931000 ekin = 0.298646764015084 | erot = 0.463717248452556 | epot = -15.37987804735 | etot = -14.6175140348824
-932000 ekin = 0.303002304639533 | erot = 0.461587311532279 | epot = -15.3821036510548 | etot = -14.617514034883
-933000 ekin = 0.307776651094719 | erot = 0.45865494559038 | epot = -15.3839456315665 | etot = -14.6175140348814
-934000 ekin = 0.312915338271965 | erot = 0.454989722654165 | epot = -15.3854190958038 | etot = -14.6175140348777
-935000 ekin = 0.318322768321313 | erot = 0.450735625549507 | epot = -15.3865724287433 | etot = -14.6175140348725
-936000 ekin = 0.323865441581091 | erot = 0.446100385693733 | epot = -15.3874798621412 | etot = -14.6175140348664
-937000 ekin = 0.329377658420717 | erot = 0.441340069469407 | epot = -15.3882317627502 | etot = -14.6175140348601
-938000 ekin = 0.334669609401427 | erot = 0.436740154637041 | epot = -15.3889237988926 | etot = -14.6175140348541
-939000 ekin = 0.339538182698642 | erot = 0.432595723626032 | epot = -15.3896479411737 | etot = -14.617514034849
-940000 ekin = 0.343779460435288 | erot = 0.429190561371735 | epot = -15.3904840566522 | etot = -14.6175140348451
-941000 ekin = 0.347202304174036 | erot = 0.42677706535814 | epot = -15.391493404375 | etot = -14.6175140348428
-942000 ekin = 0.349642062607919 | erot = 0.425558062624862 | epot = -15.3927141600748 | etot = -14.617514034842
-943000 ekin = 0.350973206935886 | erot = 0.425671371650738 | epot = -15.3941586134297 | etot = -14.6175140348431
-944000 ekin = 0.351119786154907 | erot = 0.427178062459248 | epot = -15.3958118834598 | etot = -14.6175140348457
-945000 ekin = 0.35006281650887 | erot = 0.430055404933682 | epot = -15.3976322562924 | etot = -14.6175140348499
-946000 ekin = 0.347844068536815 | erot = 0.434195447789962 | epot = -15.3995535511821 | etot = -14.6175140348553
-947000 ekin = 0.344566017441613 | erot = 0.439410327984511 | epot = -15.4014903802876 | etot = -14.6175140348614
-948000 ekin = 0.340388212507457 | erot = 0.445444378277369 | epot = -15.4033466256523 | etot = -14.6175140348675
-949000 ekin = 0.335520427168566 | erot = 0.451992965714887 | epot = -15.405027427756 | etot = -14.6175140348726
-950000 ekin = 0.330213181196298 | erot = 0.458727107975925 | epot = -15.4064543240478 | etot = -14.6175140348755
-951000 ekin = 0.324745816556508 | erot = 0.465321341197559 | epot = -15.4075811926297 | etot = -14.6175140348756
-952000 ekin = 0.319412679962217 | erot = 0.471482169177577 | epot = -15.4084088840117 | etot = -14.6175140348719
-953000 ekin = 0.314508037100193 | erot = 0.476974139327336 | epot = -15.4089962112918 | etot = -14.6175140348643
-954000 ekin = 0.310309685024347 | erot = 0.48163943141791 | epot = -15.4094631512954 | etot = -14.6175140348532
-955000 ekin = 0.307061947765186 | erot = 0.485408201613806 | epot = -15.4099841842186 | etot = -14.6175140348396
-956000 ekin = 0.304958921288862 | erot = 0.488297803841355 | epot = -15.4107707599557 | etot = -14.6175140348255
-957000 ekin = 0.304129209168565 | erot = 0.490400499132381 | epot = -15.412043743114 | etot = -14.6175140348131
-958000 ekin = 0.304623714619813 | erot = 0.491860923621326 | epot = -15.4139986730459 | etot = -14.6175140348048
-959000 ekin = 0.306408207891363 | erot = 0.492846142548816 | epot = -15.416768385243 | etot = -14.6175140348028
-960000 ekin = 0.309362278813016 | erot = 0.493512316198131 | epot = -15.4203886298201 | etot = -14.617514034809
-961000 ekin = 0.313285873784613 | erot = 0.493972653387225 | epot = -15.4247725619958 | etot = -14.6175140348239
-962000 ekin = 0.317913924784037 | erot = 0.49427132476265 | epot = -15.4296992843941 | etot = -14.6175140348474
-963000 ekin = 0.322938673952701 | erot = 0.494367337737219 | epot = -15.4348200465675 | etot = -14.6175140348776
-964000 ekin = 0.328038281530663 | erot = 0.494131108238372 | epot = -15.4396834246808 | etot = -14.6175140349117
-965000 ekin = 0.332909295682717 | erot = 0.49335475067624 | epot = -15.4437780813052 | etot = -14.6175140349462
-966000 ekin = 0.337299689762522 | erot = 0.491775167781797 | epot = -15.4465888925212 | etot = -14.6175140349769
-967000 ekin = 0.34103857432651 | erot = 0.489107134739221 | epot = -15.4476597440656 | etot = -14.6175140349998
-968000 ekin = 0.344058508086205 | erot = 0.485082040988229 | epot = -15.4466545840861 | etot = -14.6175140350116
-969000 ekin = 0.346406687226285 | erot = 0.479487053292109 | epot = -15.4434077755287 | etot = -14.6175140350103
-970000 ekin = 0.34824225995059 | erot = 0.472199376075301 | epot = -15.4379556710211 | etot = -14.6175140349952
-971000 ekin = 0.349818577908303 | erot = 0.463211040207767 | epot = -15.4305436530838 | etot = -14.6175140349677
-972000 ekin = 0.351451221504232 | erot = 0.452641107454375 | epot = -15.4216063638894 | etot = -14.6175140349308
-973000 ekin = 0.353474851841729 | erot = 0.440734047140837 | epot = -15.4117229338711 | etot = -14.6175140348885
-974000 ekin = 0.356193968986766 | erot = 0.427844962323539 | epot = -15.4015529661561 | etot = -14.6175140348458
-975000 ekin = 0.359834072253365 | erot = 0.414413971021917 | epot = -15.3917620780827 | etot = -14.6175140348075
-976000 ekin = 0.364500158165173 | erot = 0.400933139115753 | epot = -15.3829473320587 | etot = -14.6175140347778
-977000 ekin = 0.370148756532453 | erot = 0.387909813696966 | epot = -15.3755726049891 | etot = -14.6175140347597
-978000 ekin = 0.376577842833186 | erot = 0.375830059082977 | epot = -15.3699219366708 | etot = -14.6175140347546
-979000 ekin = 0.383436289100162 | erot = 0.365125297246737 | epot = -15.3660756211092 | etot = -14.6175140347623
-980000 ekin = 0.390251542223268 | erot = 0.356144397459458 | epot = -15.3639099744644 | etot = -14.6175140347817
-981000 ekin = 0.396471539317057 | erot = 0.349132547197909 | epot = -15.3631181213249 | etot = -14.61751403481
-982000 ekin = 0.401514997592997 | erot = 0.34421743579967 | epot = -15.3632464682369 | etot = -14.6175140348443
-983000 ekin = 0.404823458771299 | erot = 0.341402706416171 | epot = -15.363740200069 | etot = -14.6175140348815
-984000 ekin = 0.40590886668649 | erot = 0.340568324597754 | epot = -15.363991226203 | etot = -14.6175140349188
-985000 ekin = 0.404391803061251 | erot = 0.341477444720376 | epot = -15.3633832827353 | etot = -14.6175140349537
-986000 ekin = 0.400027422801557 | erot = 0.343789434461309 | epot = -15.3613308922472 | etot = -14.6175140349843
-987000 ekin = 0.39271818074518 | erot = 0.347078806738243 | epot = -15.3573110224926 | etot = -14.6175140350092
-988000 ekin = 0.382514239214593 | erot = 0.350859769146629 | epot = -15.3508880433885 | etot = -14.6175140350273
-989000 ekin = 0.369603726654222 | erot = 0.35461583718875 | epot = -15.3417335988805 | etot = -14.6175140350376
-990000 ekin = 0.354295674461627 | erot = 0.357833454087969 | epot = -15.3296431635889 | etot = -14.6175140350393
-991000 ekin = 0.336998529351739 | erot = 0.360037895318097 | epot = -15.3145504597016 | etot = -14.6175140350318
-992000 ekin = 0.318196763890777 | erot = 0.36082906519084 | epot = -15.2965398640959 | etot = -14.6175140350143
-993000 ekin = 0.298427479538935 | erot = 0.35991430308946 | epot = -15.2758558176151 | etot = -14.6175140349867
-994000 ekin = 0.278258203580379 | erot = 0.357135170965394 | epot = -15.2529074094949 | etot = -14.6175140349491
-995000 ekin = 0.258266471895333 | erot = 0.3524854802127 | epot = -15.2282659870102 | etot = -14.6175140349022
-996000 ekin = 0.239021351636219 | erot = 0.346118523027928 | epot = -15.2026539095113 | etot = -14.6175140348472
-997000 ekin = 0.221066818081282 | erot = 0.338342492442889 | epot = -15.1769233453103 | etot = -14.6175140347861
-998000 ekin = 0.204906835818327 | erot = 0.329604233509051 | epot = -15.1520251040489 | etot = -14.6175140347215
-999000 ekin = 0.190992053959175 | erot = 0.320462575794979 | epot = -15.1289686644105 | etot = -14.6175140346564
-1000000 ekin = 0.179708146665515 | erot = 0.311553394429263 | epot = -15.1087755756886 | etot = -14.6175140345938
- 1000000 0.013311715 -1.5443684 0.033490821 -1.4929067 -0.00013590491
-Loop time of 22.0853 on 1 procs for 1000000 steps with 10 atoms
-
-Performance: 39120.988 tau/day, 45278.921 timesteps/s
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 17.818 | 17.818 | 17.818 | 0.0 | 80.68
-Bond | 0.67599 | 0.67599 | 0.67599 | 0.0 | 3.06
-Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.29087 | 0.29087 | 0.29087 | 0.0 | 1.32
-Output | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.00
-Modify | 2.8906 | 2.8906 | 2.8906 | 0.0 | 13.09
-Other | | 0.41 | | | 1.86
-
-Nlocal: 10 ave 10 max 10 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 45 ave 45 max 45 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 45
-Ave neighs/atom = 4.5
-Ave special neighs/atom = 3.6
-Neighbor list builds = 0
-Dangerous builds = 0
-
-#write_restart config.${number}.*
-Total wall time: 0:00:22
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.4
deleted file mode 100644
index 6ee77cb005..0000000000
--- a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.4
+++ /dev/null
@@ -1,1167 +0,0 @@
-LAMMPS (24 Mar 2017)
-variable number equal 1
-variable ofreq equal 1000
-variable efreq equal 1000
-
-units lj
-
-dimension 3
-
-newton off
-
-boundary p p p
-
-atom_style hybrid bond ellipsoid
-atom_modify sort 0 1.0
-
-# Pair interactions require lists of neighbours to be calculated
-neighbor 1.0 bin
-neigh_modify every 1 delay 0 check yes
-
-read_data data.duplex1
- orthogonal box = (-20 -20 -20) to (20 20 20)
- 1 by 2 by 2 MPI processor grid
- reading atoms ...
- 10 atoms
- reading velocities ...
- 10 velocities
- 10 ellipsoids
- scanning bonds ...
- 2 = max bonds/atom
- reading bonds ...
- 8 bonds
- 2 = max # of 1-2 neighbors
- 2 = max # of 1-3 neighbors
- 2 = max # of 1-4 neighbors
- 4 = max # of special neighbors
-
-set atom * mass 3.1575
- 10 settings made for mass
-
-group all type 1 4
-10 atoms in group all
-
-# oxDNA bond interactions - FENE backbone
-bond_style oxdna2/fene
-bond_coeff * 2.0 0.25 0.7564
-
-# oxDNA pair interactions
-pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh
-pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
-pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
-pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
-pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793
-pair_coeff * * oxdna2/dh 0.1 1.0 0.815
-
-# NVE ensemble
-fix 1 all nve/dot
-#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
-#fix 1 all nve/asphere
-#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10
-
-timestep 1e-5
-
-#comm_style tiled
-#fix 3 all balance 10000 1.1 rcb
-
-#compute mol all chunk/atom molecule
-#compute mychunk all vcm/chunk mol
-#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
-
-#dump pos all xyz ${ofreq} traj.${number}.xyz
-
-#compute quat all property/atom quatw quati quatj quatk
-#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
-#dump_modify quat sort id
-#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le"
-
-compute erot all erotate/asphere
-compute ekin all ke
-compute epot all pe
-variable erot equal c_erot
-variable ekin equal c_ekin
-variable epot equal c_epot
-variable etot equal c_erot+c_ekin+c_epot
-fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-
-#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
-#dump_modify out sort id
-#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le"
-
-run 1000000
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2.6274
- ghost atom cutoff = 2.6274
- binsize = 1.3137, bins = 31 31 31
- 6 neighbor lists, perpetual/occasional/extra = 6 0 0
- (1) pair oxdna2/excv, perpetual
- attributes: half, newton off
- pair build: half/bin/newtoff
- stencil: half/bin/3d/newtoff
- bin: standard
- (2) pair oxdna2/stk, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
- (3) pair oxdna2/hbond, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
- (4) pair oxdna2/xstk, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
- (5) pair oxdna2/coaxstk, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
- (6) pair oxdna2/dh, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
-Per MPI rank memory allocation (min/avg/max) = 7.652 | 7.834 | 8.016 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 0 -1.4712768 0.009525411 -1.4617514 -5.8922361e-05
-1000 ekin = 0.00113086229080478 | erot = 0.00431010160406708 | epot = -14.6229549982368 | etot = -14.617514034342
-2000 ekin = 0.00448533224342286 | erot = 0.0171407706505013 | epot = -14.6391401372615 | etot = -14.6175140343675
-3000 ekin = 0.0099503525964896 | erot = 0.0381961780846439 | epot = -14.6656605650904 | etot = -14.6175140344093
-4000 ekin = 0.0173418024861991 | erot = 0.0669935184860482 | epot = -14.7018493554381 | etot = -14.6175140344659
-5000 ekin = 0.0264109356285965 | erot = 0.102878288094483 | epot = -14.7468032582586 | etot = -14.6175140345355
-6000 ekin = 0.0368533113591267 | erot = 0.14504542056981 | epot = -14.7994127665446 | etot = -14.6175140346157
-7000 ekin = 0.0483200640564583 | erot = 0.192565862515414 | epot = -14.8583999612755 | etot = -14.6175140347036
-8000 ekin = 0.0604312317605635 | erot = 0.244417870131371 | epot = -14.9223631366881 | etot = -14.6175140347962
-9000 ekin = 0.072790711967127 | erot = 0.299521949931656 | epot = -14.9898266967887 | etot = -14.6175140348899
-10000 ekin = 0.0850022498874609 | erot = 0.356777997217668 | epot = -15.0592942820866 | etot = -14.6175140349815
-11000 ekin = 0.0966857134040954 | erot = 0.415102860829322 | epot = -15.1293026093009 | etot = -14.6175140350675
-12000 ekin = 0.107492790688356 | erot = 0.473466334177699 | epot = -15.1984731600111 | etot = -14.617514035145
-13000 ekin = 0.117121180381612 | erot = 0.530923485009329 | epot = -15.2655587006024 | etot = -14.6175140352115
-14000 ekin = 0.125326348459051 | erot = 0.586641324447251 | epot = -15.3294817081714 | etot = -14.6175140352651
-15000 ekin = 0.131930017119328 | erot = 0.63991810423422 | epot = -15.3893621566583 | etot = -14.6175140353048
-16000 ekin = 0.136824741331405 | erot = 0.690194029500566 | epot = -15.4445328061626 | etot = -14.6175140353306
-17000 ekin = 0.139974218116171 | erot = 0.737052866147306 | epot = -15.4945411196066 | etot = -14.6175140353432
-18000 ekin = 0.141409342139797 | erot = 0.780214750583043 | epot = -15.5391381280668 | etot = -14.617514035344
-19000 ekin = 0.141220424903361 | erot = 0.819521373491177 | epot = -15.5782558337298 | etot = -14.6175140353352
-20000 ekin = 0.139546371890511 | erot = 0.854915474127585 | epot = -15.6119758813374 | etot = -14.6175140353193
-21000 ekin = 0.136561897558541 | erot = 0.886417110947522 | epot = -15.6404930438047 | etot = -14.6175140352986
-22000 ekin = 0.132464002543684 | erot = 0.914099368829796 | epot = -15.6640774066492 | etot = -14.6175140352758
-23000 ekin = 0.127458921012898 | erot = 0.938065991541741 | epot = -15.6830389478072 | etot = -14.6175140352525
-24000 ekin = 0.121750582423396 | erot = 0.958432936326346 | epot = -15.6976975539803 | etot = -14.6175140352306
-25000 ekin = 0.115531361419039 | erot = 0.975315142931434 | epot = -15.7083605395612 | etot = -14.6175140352107
-26000 ekin = 0.108975565586195 | erot = 0.988819027952452 | epot = -15.715308628732 | etot = -14.6175140351934
-27000 ekin = 0.102235785319183 | erot = 0.999040485514706 | epot = -15.7187903060122 | etot = -14.6175140351783
-28000 ekin = 0.0954419434320554 | erot = 1.00606759141037 | epot = -15.7190235700075 | etot = -14.6175140351651
-29000 ekin = 0.0887026587346012 | erot = 1.00998681843686 | epot = -15.7162035123244 | etot = -14.6175140351529
-30000 ekin = 0.0821083868016836 | erot = 1.01089138149989 | epot = -15.7105138034423 | etot = -14.6175140351407
-31000 ekin = 0.0757357206090521 | erot = 1.00889031641421 | epot = -15.702140072151 | etot = -14.6175140351278
-32000 ekin = 0.0696522149391935 | erot = 1.00411701390103 | epot = -15.6912832639534 | etot = -14.6175140351132
-33000 ekin = 0.0639211300031737 | erot = 0.996736133736263 | epot = -15.6781712988358 | etot = -14.6175140350964
-34000 ekin = 0.0586055597942697 | erot = 0.986948071944207 | epot = -15.6630676668155 | etot = -14.617514035077
-35000 ekin = 0.0537715085522448 | erot = 0.974990414618501 | epot = -15.6462759582258 | etot = -14.617514035055
-36000 ekin = 0.0494895953267295 | erot = 0.961136064968264 | epot = -15.6281396953257 | etot = -14.6175140350307
-37000 ekin = 0.0458351949408502 | erot = 0.945687966087874 | epot = -15.6090371960337 | etot = -14.617514035005
-38000 ekin = 0.0428869588018996 | erot = 0.928970560853581 | epot = -15.5893715546342 | etot = -14.6175140349787
-39000 ekin = 0.0407237982125063 | erot = 0.911318339680438 | epot = -15.5695561728459 | etot = -14.617514034953
-40000 ekin = 0.0394205547756063 | erot = 0.893062038098217 | epot = -15.5499966278032 | etot = -14.6175140349294
-41000 ekin = 0.0390427256108178 | erot = 0.874513269991183 | epot = -15.5310700305113 | etot = -14.6175140349092
-42000 ekin = 0.0396407506458889 | erot = 0.855948622306388 | epot = -15.5131034078463 | etot = -14.617514034894
-43000 ekin = 0.0412444930542012 | erot = 0.837594480923648 | epot = -15.4963530088627 | etot = -14.6175140348848
-44000 ekin = 0.0438586280729573 | erot = 0.819614069272763 | epot = -15.4809867322283 | etot = -14.6175140348826
-45000 ekin = 0.0474596621514809 | erot = 0.802098297010425 | epot = -15.4670719940496 | etot = -14.6175140348876
-46000 ekin = 0.0519951857190001 | erot = 0.785061947877089 | epot = -15.4545711684958 | etot = -14.6175140348997
-47000 ekin = 0.0573856747188828 | erot = 0.768446392385995 | epot = -15.4433461020223 | etot = -14.6175140349174
-48000 ekin = 0.0635286843628562 | erot = 0.752129335015535 | epot = -15.433172054318 | etot = -14.6175140349396
-49000 ekin = 0.0703046735384702 | erot = 0.735941123250163 | epot = -15.4237598317528 | etot = -14.6175140349642
-50000 ekin = 0.0775831019852491 | erot = 0.719686007780774 | epot = -15.4147831447551 | etot = -14.6175140349891
-51000 ekin = 0.0852270843840623 | erot = 0.703165726694424 | epot = -15.4059068460916 | etot = -14.6175140350132
-52000 ekin = 0.0930950223446157 | erot = 0.686202231165621 | epot = -15.3968112885448 | etot = -14.6175140350346
-53000 ekin = 0.101038429252411 | erot = 0.668656546988554 | epot = -15.3872090112944 | etot = -14.6175140350534
-54000 ekin = 0.108896540979999 | erot = 0.65044172617409 | epot = -15.3768523022237 | etot = -14.6175140350696
-55000 ekin = 0.116489881625605 | erot = 0.631529329347953 | epot = -15.3655332460571 | etot = -14.6175140350836
-56000 ekin = 0.12361610349128 | erot = 0.611950383382754 | epot = -15.3530805219694 | etot = -14.6175140350954
-57000 ekin = 0.130051530400511 | erot = 0.591792721317636 | epot = -15.3393582868229 | etot = -14.6175140351047
-58000 ekin = 0.135560625192868 | erot = 0.571196690673809 | epot = -15.3242713509772 | etot = -14.6175140351105
-59000 ekin = 0.13991335082652 | erot = 0.550350463180971 | epot = -15.307777849119 | etot = -14.6175140351115
-60000 ekin = 0.142907875045205 | erot = 0.529485019663366 | epot = -15.2899069298149 | etot = -14.6175140351063
-61000 ekin = 0.144394224776987 | erot = 0.508867904999859 | epot = -15.2707761648709 | etot = -14.6175140350941
-62000 ekin = 0.14429400378525 | erot = 0.488794507593493 | epot = -15.2506025464535 | etot = -14.6175140350748
-63000 ekin = 0.142612256997681 | erot = 0.469576039422599 | epot = -15.2297023314693 | etot = -14.617514035049
-64000 ekin = 0.139439544726489 | erot = 0.451524344955609 | epot = -15.2084779247008 | etot = -14.6175140350187
-65000 ekin = 0.134944526553205 | erot = 0.434934714914789 | epot = -15.1873932764541 | etot = -14.6175140349861
-66000 ekin = 0.129359146357915 | erot = 0.42006860776795 | epot = -15.1669417890793 | etot = -14.6175140349534
-67000 ekin = 0.122959458763979 | erot = 0.407138362060406 | epot = -15.1476118557473 | etot = -14.6175140349229
-68000 ekin = 0.116045210525348 | erot = 0.396295631876791 | epot = -15.1298548772989 | etot = -14.6175140348967
-69000 ekin = 0.108920722072196 | erot = 0.387624589972286 | epot = -15.1140593469203 | etot = -14.6175140348758
-70000 ekin = 0.10187874072944 | erot = 0.381140173640969 | epot = -15.1005329492312 | etot = -14.6175140348608
-71000 ekin = 0.0951880561483024 | erot = 0.376791007701474 | epot = -15.0894930987017 | etot = -14.6175140348519
-72000 ekin = 0.0890849677261225 | erot = 0.374466237250124 | epot = -15.0810652398251 | etot = -14.6175140348489
-73000 ekin = 0.0837682427021172 | erot = 0.37400534759948 | epot = -15.0752876251526 | etot = -14.617514034851
-74000 ekin = 0.0793969849743902 | erot = 0.375210076750066 | epot = -15.0721210965819 | etot = -14.6175140348574
-75000 ekin = 0.0760907865069309 | erot = 0.377857644571635 | epot = -15.0714624659456 | etot = -14.617514034867
-76000 ekin = 0.073931583490861 | erot = 0.381714646754472 | epot = -15.073160265124 | etot = -14.6175140348787
-77000 ekin = 0.0729667273608691 | erot = 0.386551032955436 | epot = -15.0770317952076 | etot = -14.6175140348913
-78000 ekin = 0.0732128655080132 | erot = 0.392153586682573 | epot = -15.0828804870945 | etot = -14.6175140349039
-79000 ekin = 0.0746602878351816 | erot = 0.398338263928879 | epot = -15.0905125866795 | etot = -14.6175140349154
-80000 ekin = 0.0772774298946258 | erot = 0.404960669862598 | epot = -15.0997521346822 | etot = -14.617514034925
-81000 ekin = 0.0810152396747851 | erot = 0.411923913358685 | epot = -15.1104531879654 | etot = -14.617514034932
-82000 ekin = 0.0858111278281503 | erot = 0.419183131304765 | epot = -15.122508294069 | etot = -14.6175140349361
-83000 ekin = 0.0915922459207823 | erot = 0.426746154030485 | epot = -15.1358524348888 | etot = -14.6175140349375
-84000 ekin = 0.0982778862655832 | erot = 0.434670094582864 | epot = -15.1504620157849 | etot = -14.6175140349364
-85000 ekin = 0.105780875252437 | erot = 0.443054055542249 | epot = -15.1663489657283 | etot = -14.6175140349336
-86000 ekin = 0.114007936320836 | erot = 0.452028591870875 | epot = -15.1835505631216 | etot = -14.6175140349299
-87000 ekin = 0.122859117093393 | erot = 0.461742961599463 | epot = -15.2021161136192 | etot = -14.6175140349264
-88000 ekin = 0.132226490250757 | erot = 0.472351454261397 | epot = -15.2220919794359 | etot = -14.6175140349237
-89000 ekin = 0.141992430435586 | erot = 0.48400015022936 | epot = -15.243506615588 | etot = -14.6175140349231
-90000 ekin = 0.152027823849156 | erot = 0.496815313840275 | epot = -15.2663571726144 | etot = -14.617514034925
-91000 ekin = 0.162190574344531 | erot = 0.510894287760946 | epot = -15.2905988970356 | etot = -14.6175140349301
-92000 ekin = 0.172324730223634 | erot = 0.526299304076921 | epot = -15.3161380692392 | etot = -14.6175140349387
-93000 ekin = 0.182260479602882 | erot = 0.543054150884053 | epot = -15.3428286654374 | etot = -14.6175140349505
-94000 ekin = 0.19181516642483 | erot = 0.561143224560411 | epot = -15.3704724259507 | etot = -14.6175140349654
-95000 ekin = 0.200795384590157 | erot = 0.580512230413436 | epot = -15.398821649987 | etot = -14.6175140349834
-96000 ekin = 0.209000133284529 | erot = 0.601069706845066 | epot = -15.4275838751334 | etot = -14.6175140350038
-97000 ekin = 0.216224974983237 | erot = 0.62268863993255 | epot = -15.4564276499423 | etot = -14.6175140350265
-98000 ekin = 0.222267131485539 | erot = 0.6452076702458 | epot = -15.4849888367823 | etot = -14.617514035051
-99000 ekin = 0.226931474008825 | erot = 0.668431711039527 | epot = -15.5128772201251 | etot = -14.6175140350767
-100000 ekin = 0.230037392185109 | erot = 0.692132125756159 | epot = -15.5396835530446 | etot = -14.6175140351033
-101000 ekin = 0.231426538774162 | erot = 0.716046886548711 | epot = -15.5649874604531 | etot = -14.6175140351302
-102000 ekin = 0.230971416185847 | erot = 0.739881303910146 | epot = -15.5883667552525 | etot = -14.6175140351565
-103000 ekin = 0.228584676860608 | erot = 0.763309953364731 | epot = -15.6094086654068 | etot = -14.6175140351814
-104000 ekin = 0.224228843046253 | erot = 0.78598032692129 | epot = -15.6277232051714 | etot = -14.6175140352039
-105000 ekin = 0.217925953180068 | erot = 0.807518535459536 | epot = -15.6429585238624 | etot = -14.6175140352228
-106000 ekin = 0.209766205881383 | erot = 0.827537066837229 | epot = -15.6548173079557 | etot = -14.6175140352371
-107000 ekin = 0.199914663118832 | erot = 0.845644346598305 | epot = -15.6630730449629 | etot = -14.6175140352458
-108000 ekin = 0.188614735690438 | erot = 0.86145556230374 | epot = -15.6675843332424 | etot = -14.6175140352482
-109000 ekin = 0.176187061060969 | erot = 0.874603999194657 | epot = -15.6683050954996 | etot = -14.617514035244
-110000 ekin = 0.163022626611269 | erot = 0.884752084634178 | epot = -15.6652887464788 | etot = -14.6175140352334
-111000 ekin = 0.149569382110055 | erot = 0.891601400936344 | epot = -15.6586848182636 | etot = -14.6175140352172
-112000 ekin = 0.136312261124298 | erot = 0.894901120601569 | epot = -15.6487274169225 | etot = -14.6175140351967
-113000 ekin = 0.123747404857111 | erot = 0.894454602034433 | epot = -15.635716042065 | etot = -14.6175140351735
-114000 ekin = 0.112352324429236 | erot = 0.89012419645392 | epot = -15.6199905560327 | etot = -14.6175140351496
-115000 ekin = 0.102554569787019 | erot = 0.881834585428133 | epot = -15.601903190342 | etot = -14.6175140351268
-116000 ekin = 0.094702004709198 | erot = 0.869575126615747 | epot = -15.5817911664316 | etot = -14.6175140351067
-117000 ekin = 0.0890378681933156 | erot = 0.853401690495617 | epot = -15.5599535937792 | etot = -14.6175140350902
-118000 ekin = 0.0856833736304911 | erot = 0.833438318820653 | epot = -15.536635727529 | etot = -14.6175140350778
-119000 ekin = 0.0846297171115028 | erot = 0.809878764033866 | epot = -15.5120225162146 | etot = -14.6175140350693
-120000 ekin = 0.0857402026933537 | erot = 0.782987649503194 | epot = -15.4862418872603 | etot = -14.6175140350638
-121000 ekin = 0.0887619781646647 | erot = 0.753100709617513 | epot = -15.4593767228421 | etot = -14.61751403506
-122000 ekin = 0.0933458418333701 | erot = 0.720623403983765 | epot = -15.4314832808735 | etot = -14.6175140350564
-123000 ekin = 0.0990718975136712 | erot = 0.686027198351099 | epot = -15.4026131309163 | etot = -14.6175140350515
-124000 ekin = 0.10547856753477 | erot = 0.649842971568616 | epot = -15.3728355741476 | etot = -14.6175140350442
-125000 ekin = 0.112092583657157 | erot = 0.612651306911466 | epot = -15.3422579256018 | etot = -14.6175140350331
-126000 ekin = 0.118457948669929 | erot = 0.575069793126885 | epot = -15.3110417768148 | etot = -14.6175140350179
-127000 ekin = 0.12416235209736 | erot = 0.537737821904032 | epot = -15.2794142089994 | etot = -14.617514034998
-128000 ekin = 0.12886000047466 | erot = 0.50129966007338 | epot = -15.2476736955216 | etot = -14.6175140349735
-129000 ekin = 0.132290197680968 | erot = 0.466386755141928 | epot = -15.2161909877676 | etot = -14.6175140349447
-130000 ekin = 0.134291248322799 | erot = 0.433600287194598 | epot = -15.1854055704295 | etot = -14.6175140349121
-131000 ekin = 0.134809368078731 | erot = 0.403494917850824 | epot = -15.1558183208059 | etot = -14.6175140348763
-132000 ekin = 0.133902311412609 | erot = 0.376564532721137 | epot = -15.1279808789722 | etot = -14.6175140348384
-133000 ekin = 0.131737425949523 | erot = 0.35323055944927 | epot = -15.102482020198 | etot = -14.6175140347992
-134000 ekin = 0.128583872249503 | erot = 0.333833200744645 | epot = -15.0799311077543 | etot = -14.6175140347601
-135000 ekin = 0.124798858318881 | erot = 0.318625678761018 | epot = -15.0609385718023 | etot = -14.6175140347224
-136000 ekin = 0.120807966950657 | erot = 0.307771366705204 | epot = -15.0460933683435 | etot = -14.6175140346876
-137000 ekin = 0.117080018573046 | erot = 0.301343503849178 | epot = -15.0359375570798 | etot = -14.6175140346576
-138000 ekin = 0.11409740445119 | erot = 0.299327064918184 | epot = -15.0309385040035 | etot = -14.6175140346342
-139000 ekin = 0.112323403877017 | erot = 0.30162229304682 | epot = -15.0314597315429 | etot = -14.6175140346191
-140000 ekin = 0.112168587316825 | erot = 0.308049410073269 | epot = -15.0377320320041 | etot = -14.617514034614
-141000 ekin = 0.113958896787242 | erot = 0.318354084563179 | epot = -15.0498270159708 | etot = -14.6175140346204
-142000 ekin = 0.117908250109871 | erot = 0.332213334114279 | epot = -15.0676356188632 | etot = -14.6175140346391
-143000 ekin = 0.124098500240005 | erot = 0.349241744869171 | epot = -15.0908542797795 | etot = -14.6175140346704
-144000 ekin = 0.132469049162189 | erot = 0.368998042344344 | epot = -15.1189811262203 | etot = -14.6175140347138
-145000 ekin = 0.142817534773286 | erot = 0.390992018433719 | epot = -15.1513235879751 | etot = -14.6175140347681
-146000 ekin = 0.154812002594074 | erot = 0.414692148539669 | epot = -15.1870181859652 | etot = -14.6175140348314
-147000 ekin = 0.168013608208222 | erot = 0.439534147564146 | epot = -15.2250617906734 | etot = -14.617514034901
-148000 ekin = 0.181907755044263 | erot = 0.464930715993231 | epot = -15.2643525060114 | etot = -14.617514034974
-149000 ekin = 0.195940689918476 | erot = 0.490282644231627 | epot = -15.303737369197 | etot = -14.6175140350469
-150000 ekin = 0.209558115498224 | erot = 0.514991307803342 | epot = -15.3420634584183 | etot = -14.6175140351167
-151000 ekin = 0.222242375358764 | erot = 0.538472447670959 | epot = -15.37822885821 | etot = -14.6175140351803
-152000 ekin = 0.233545181100908 | erot = 0.560170967505261 | epot = -15.4112301838413 | etot = -14.6175140352351
-153000 ekin = 0.243113638171877 | erot = 0.579575715964384 | epot = -15.4402033894153 | etot = -14.6175140352791
-154000 ekin = 0.250708030719506 | erot = 0.596234520730852 | epot = -15.4644565867613 | etot = -14.617514035311
-155000 ekin = 0.256210874594867 | erot = 0.60976818504912 | epot = -15.4834930949737 | etot = -14.6175140353297
-156000 ekin = 0.259627463842678 | erot = 0.619882772314523 | epot = -15.4970242714926 | etot = -14.6175140353354
-157000 ekin = 0.261078756733762 | erot = 0.626379517381851 | epot = -15.5049723094439 | etot = -14.6175140353283
-158000 ekin = 0.260787877594799 | erot = 0.629161788909728 | epot = -15.5074637018138 | etot = -14.6175140353093
-159000 ekin = 0.259061752299363 | erot = 0.628238692725143 | epot = -15.5048144803044 | etot = -14.6175140352799
-160000 ekin = 0.256269476947947 | erot = 0.623725097357694 | epot = -15.4975086095473 | etot = -14.6175140352416
-161000 ekin = 0.252818974262676 | erot = 0.615838055764808 | epot = -15.486171065224 | etot = -14.6175140351965
-162000 ekin = 0.249133354780831 | erot = 0.604889772113657 | epot = -15.471537162041 | etot = -14.6175140351465
-163000 ekin = 0.245628201594069 | erot = 0.591277407065719 | epot = -15.4544196437535 | etot = -14.6175140350937
-164000 ekin = 0.242690765770497 | erot = 0.575470125399849 | epot = -15.4356749262106 | etot = -14.6175140350402
-165000 ekin = 0.240661818237638 | erot = 0.557993868663582 | epot = -15.4161697218892 | etot = -14.617514034988
-166000 ekin = 0.239820672159809 | erot = 0.53941438884916 | epot = -15.3967490959478 | etot = -14.6175140349388
-167000 ekin = 0.240373682616981 | erot = 0.520319112884548 | epot = -15.3782068303959 | etot = -14.6175140348944
-168000 ekin = 0.24244635767337 | erot = 0.501298426047094 | epot = -15.3612588185766 | etot = -14.6175140348562
-169000 ekin = 0.246079081489486 | erot = 0.482926967022081 | epot = -15.3465200833369 | etot = -14.6175140348253
-170000 ekin = 0.251226355670601 | erot = 0.465745518941346 | epot = -15.3344859094148 | etot = -14.6175140348028
-171000 ekin = 0.257759407502439 | erot = 0.450244072412675 | epot = -15.3255175147044 | etot = -14.6175140347893
-172000 ekin = 0.265471962314995 | erot = 0.43684655757276 | epot = -15.3198325546728 | etot = -14.617514034785
-173000 ekin = 0.274088992052566 | erot = 0.425897760802307 | epot = -15.317500787645 | etot = -14.6175140347901
-174000 ekin = 0.283278228107989 | erot = 0.417652965987653 | epot = -15.3184452288998 | etot = -14.6175140348041
-175000 ekin = 0.292664164217049 | erot = 0.41227065206718 | epot = -15.3224488511106 | etot = -14.6175140348264
-176000 ekin = 0.301844276743974 | erot = 0.409808663993543 | epot = -15.3291669755933 | etot = -14.6175140348558
-177000 ekin = 0.310407103277722 | erot = 0.410224178773613 | epot = -15.338145316942 | etot = -14.6175140348907
-178000 ekin = 0.317951707448459 | erot = 0.413377690533319 | epot = -15.3488434329112 | etot = -14.6175140349295
-179000 ekin = 0.324107901131331 | erot = 0.419041092199345 | epot = -15.3606630283007 | etot = -14.61751403497
-180000 ekin = 0.328556397748226 | erot = 0.426909726007329 | epot = -15.3729801587658 | etot = -14.6175140350103
-181000 ekin = 0.331047834153872 | erot = 0.436618006902467 | epot = -15.3851798761041 | etot = -14.6175140350478
-182000 ekin = 0.331419420114469 | erot = 0.447757936314679 | epot = -15.3966913915095 | etot = -14.6175140350803
-183000 ekin = 0.32960779233749 | erot = 0.459899520065503 | epot = -15.4070213475091 | etot = -14.6175140351061
-184000 ekin = 0.325656516855028 | erot = 0.472611792133139 | epot = -15.4157823441118 | etot = -14.6175140351236
-185000 ekin = 0.319716934487211 | erot = 0.485483030927449 | epot = -15.4227140005469 | etot = -14.6175140351322
-186000 ekin = 0.312041347782212 | erot = 0.498138700398001 | epot = -15.4276940833121 | etot = -14.6175140351319
-187000 ekin = 0.302968200961153 | erot = 0.510255791848845 | epot = -15.4307380279334 | etot = -14.6175140351234
-188000 ekin = 0.292899787356355 | erot = 0.5215725520513 | epot = -15.4319863745157 | etot = -14.6175140351081
-189000 ekin = 0.282274048055605 | erot = 0.531893031493143 | epot = -15.4316811146372 | etot = -14.6175140350884
-190000 ekin = 0.271533034588949 | erot = 0.541086413296656 | epot = -15.4301334829521 | etot = -14.6175140350665
-191000 ekin = 0.261091384545176 | erot = 0.549081610185661 | epot = -15.4276870297757 | etot = -14.6175140350448
-192000 ekin = 0.251308489707993 | erot = 0.555858063434326 | epot = -15.4246805881679 | etot = -14.6175140350256
-193000 ekin = 0.242467771119499 | erot = 0.561433978654792 | epot = -15.4214157847846 | etot = -14.6175140350103
-194000 ekin = 0.234765581624083 | erot = 0.565853352187983 | epot = -15.4181329688119 | etot = -14.6175140349998
-195000 ekin = 0.228310848060933 | erot = 0.569173077812972 | epot = -15.414997960868 | etot = -14.6175140349941
-196000 ekin = 0.223134890549791 | erot = 0.571451208607789 | epot = -15.4121001341501 | etot = -14.6175140349925
-197000 ekin = 0.219209242155479 | erot = 0.572737138234515 | epot = -15.4094604153842 | etot = -14.6175140349942
-198000 ekin = 0.216468062808567 | erot = 0.573064123809139 | epot = -15.4070462216157 | etot = -14.6175140349979
-199000 ekin = 0.214831137522102 | erot = 0.572444258405115 | epot = -15.4047894309295 | etot = -14.6175140350023
-200000 ekin = 0.214223573901692 | erot = 0.570865760664587 | epot = -15.402603369573 | etot = -14.6175140350067
-201000 ekin = 0.214589119166338 | erot = 0.568292309388425 | epot = -15.4003954635655 | etot = -14.6175140350107
-202000 ekin = 0.215895325601886 | erot = 0.564664121435213 | epot = -15.3980734820515 | etot = -14.6175140350144
-203000 ekin = 0.218130347569574 | erot = 0.559900543320399 | epot = -15.3955449259083 | etot = -14.6175140350184
-204000 ekin = 0.221292667473328 | erot = 0.553904074219809 | epot = -15.3927107767163 | etot = -14.6175140350232
-205000 ekin = 0.225376258610291 | erot = 0.546565915590086 | epot = -15.3894562092301 | etot = -14.6175140350297
-206000 ekin = 0.230354397528691 | erot = 0.537773288685104 | epot = -15.3856417212522 | etot = -14.6175140350384
-207000 ekin = 0.236165428414371 | erot = 0.527418806931578 | epot = -15.381098270395 | etot = -14.617514035049
-208000 ekin = 0.242703261860097 | erot = 0.515412077176742 | epot = -15.3756293740978 | etot = -14.617514035061
-209000 ekin = 0.249814382549771 | erot = 0.501693407692904 | epot = -15.3690218253158 | etot = -14.6175140350732
-210000 ekin = 0.257301864855487 | erot = 0.486249049966601 | epot = -15.3610649499058 | etot = -14.6175140350838
-211000 ekin = 0.264935635394205 | erot = 0.469126912721255 | epot = -15.3515765832064 | etot = -14.6175140350909
-212000 ekin = 0.272467183646432 | erot = 0.450451153648385 | epot = -15.3404323723875 | etot = -14.6175140350927
-213000 ekin = 0.279646306736913 | erot = 0.43043370267778 | epot = -15.3275940445023 | etot = -14.6175140350876
-214000 ekin = 0.2862376112769 | erot = 0.409381288017335 | epot = -15.3131329343688 | etot = -14.6175140350746
-215000 ekin = 0.292034643872931 | erot = 0.387696263733716 | epot = -15.29724494266 | etot = -14.6175140350534
-216000 ekin = 0.296870258153004 | erot = 0.365870567410597 | epot = -15.2802548605881 | etot = -14.6175140350245
-217000 ekin = 0.300622666325324 | erot = 0.344472695101548 | epot = -15.2626093964159 | etot = -14.617514034989
-218000 ekin = 0.303217269541565 | erot = 0.324128407396833 | epot = -15.2448597118871 | etot = -14.6175140349487
-219000 ekin = 0.30462484391226 | erot = 0.305496496150472 | epot = -15.2276353749682 | etot = -14.6175140349055
-220000 ekin = 0.304856982074418 | erot = 0.28924122167423 | epot = -15.2116122386105 | etot = -14.6175140348619
-221000 ekin = 0.303959749544728 | erot = 0.276003133760621 | epot = -15.1974769181254 | etot = -14.61751403482
-222000 ekin = 0.302006434071344 | erot = 0.266369862263784 | epot = -15.1858903311172 | etot = -14.6175140347821
-223000 ekin = 0.299090105491097 | erot = 0.260848208952983 | epot = -15.1774523491944 | etot = -14.6175140347503
-224000 ekin = 0.295316503745814 | erot = 0.259838588555869 | epot = -15.172669127028 | etot = -14.6175140347263
-225000 ekin = 0.290797600318129 | erot = 0.263612591734552 | epot = -15.1719242267643 | etot = -14.6175140347116
-226000 ekin = 0.285646103233329 | erot = 0.272294318079252 | epot = -15.1754544560199 | etot = -14.6175140347073
-227000 ekin = 0.27997101868972 | erot = 0.285846075010759 | epot = -15.1833311284149 | etot = -14.6175140347144
-228000 ekin = 0.273874374728189 | erot = 0.30405906911905 | epot = -15.1954474785805 | etot = -14.6175140347332
-229000 ekin = 0.267449174160499 | erot = 0.326549807965651 | epot = -15.2115130168897 | etot = -14.6175140347636
-230000 ekin = 0.260778614119454 | erot = 0.352763004039823 | epot = -15.2310556529641 | etot = -14.6175140348048
-231000 ekin = 0.253936564977397 | erot = 0.381981763344756 | epot = -15.2534323631777 | etot = -14.6175140348555
-232000 ekin = 0.246989230842658 | erot = 0.413345683736729 | epot = -15.2778489494936 | etot = -14.6175140349142
-233000 ekin = 0.239997814735999 | erot = 0.445877135783826 | epot = -15.3033889854983 | etot = -14.6175140349785
-234000 ekin = 0.233021891669954 | erot = 0.478515439398985 | epot = -15.3290513661143 | etot = -14.6175140350454
-235000 ekin = 0.226123071286447 | erot = 0.510157919201476 | epot = -15.3537950255997 | etot = -14.6175140351118
-236000 ekin = 0.219368436952772 | erot = 0.539706010633882 | epot = -15.3765884827611 | etot = -14.6175140351745
-237000 ekin = 0.212833212708605 | erot = 0.566113832023257 | epot = -15.3964610799619 | etot = -14.61751403523
-238000 ekin = 0.206602165162868 | erot = 0.588436180449293 | epot = -15.4125523808878 | etot = -14.6175140352756
-239000 ekin = 0.200769360307751 | erot = 0.605872583258375 | epot = -15.4241559788754 | etot = -14.6175140353093
-240000 ekin = 0.195436190928629 | erot = 0.617803458377821 | epot = -15.4307536846357 | etot = -14.6175140353292
-241000 ekin = 0.190707920284747 | erot = 0.623817360380854 | epot = -15.4320393160006 | etot = -14.617514035335
-242000 ekin = 0.186689132524139 | erot = 0.623726737659663 | epot = -15.4279299055104 | etot = -14.6175140353266
-243000 ekin = 0.183478880874974 | erot = 0.617571857376276 | epot = -15.4185647735561 | etot = -14.6175140353049
-244000 ekin = 0.18116616676021 | erot = 0.605612923712308 | epot = -15.4042931257437 | etot = -14.6175140352712
-245000 ekin = 0.179826690516149 | erot = 0.588311983397651 | epot = -15.3856527091413 | etot = -14.6175140352275
-246000 ekin = 0.17952147334509 | erot = 0.566306329739293 | epot = -15.3633418382601 | etot = -14.6175140351757
-247000 ekin = 0.180297726609518 | erot = 0.540375528723556 | epot = -15.3381872904514 | etot = -14.6175140351183
-248000 ekin = 0.182192022181396 | erot = 0.511404282991674 | epot = -15.3111103402302 | etot = -14.6175140350572
-249000 ekin = 0.185235475059317 | erot = 0.480343275337862 | epot = -15.2830927853916 | etot = -14.6175140349945
-250000 ekin = 0.189460324578836 | erot = 0.448169956262068 | epot = -15.255144315773 | etot = -14.6175140349321
-251000 ekin = 0.194907020012373 | erot = 0.415851007132876 | epot = -15.228272062017 | etot = -14.6175140348717
-252000 ekin = 0.201630699423839 | erot = 0.384307951122292 | epot = -15.2034526853611 | etot = -14.617514034815
-253000 ekin = 0.20970581525618 | erot = 0.354387113740114 | epot = -15.1816069637594 | etot = -14.6175140347631
-254000 ekin = 0.219227629547435 | erot = 0.326834860919777 | epot = -15.1635765251848 | etot = -14.6175140347176
-255000 ekin = 0.230309407957435 | erot = 0.302278768995732 | epot = -15.1501022116327 | etot = -14.6175140346795
-256000 ekin = 0.243074422922269 | erot = 0.281215109558699 | epot = -15.141803567131 | etot = -14.61751403465
-257000 ekin = 0.257642364630155 | erot = 0.264002762946071 | epot = -15.1391591622066 | etot = -14.6175140346303
-258000 ekin = 0.27411046110411 | erot = 0.250863404057696 | epot = -15.1424878997833 | etot = -14.6175140346215
-259000 ekin = 0.292530483429778 | erot = 0.241887528333028 | epot = -15.1519320463872 | etot = -14.6175140346244
-260000 ekin = 0.312883750215132 | erot = 0.23704560099139 | epot = -15.1674433858462 | etot = -14.6175140346397
-261000 ekin = 0.335057071666337 | erot = 0.236203324625287 | epot = -15.1887744309592 | etot = -14.6175140346676
-262000 ekin = 0.358823075933478 | erot = 0.239139750884219 | epot = -15.2154768615253 | etot = -14.6175140347076
-263000 ekin = 0.383828346059002 | erot = 0.245566753569579 | epot = -15.2469091343872 | etot = -14.6175140347586
-264000 ekin = 0.409592161639953 | erot = 0.255148290958821 | epot = -15.2822544874178 | etot = -14.617514034819
-265000 ekin = 0.435517425640971 | erot = 0.267517972446788 | epot = -15.3205494329742 | etot = -14.6175140348864
-266000 ekin = 0.460913759434669 | erot = 0.282293742227945 | epot = -15.3607215366204 | etot = -14.6175140349578
-267000 ekin = 0.485031075313803 | erot = 0.299088986461064 | epot = -15.4016340968052 | etot = -14.6175140350303
-268000 ekin = 0.50710051747369 | erot = 0.317519986656959 | epot = -15.4421345392314 | etot = -14.6175140351007
-269000 ekin = 0.526378761163567 | erot = 0.337210258003277 | epot = -15.481103054333 | etot = -14.6175140351661
-270000 ekin = 0.542191399557179 | erot = 0.357792786170331 | epot = -15.5174982209515 | etot = -14.617514035224
-271000 ekin = 0.55397150127531 | erot = 0.37891139471306 | epot = -15.5503969312606 | etot = -14.6175140352722
-272000 ekin = 0.561290243476898 | erot = 0.40022238743361 | epot = -15.5790266662199 | etot = -14.6175140353094
-273000 ekin = 0.563877614617904 | erot = 0.42139725004376 | epot = -15.6027888999963 | etot = -14.6175140353346
-274000 ekin = 0.561632338447624 | erot = 0.44212667165534 | epot = -15.6212730454506 | etot = -14.6175140353476
-275000 ekin = 0.554621238224451 | erot = 0.462125606775406 | epot = -15.6342608803486 | etot = -14.6175140353487
-276000 ekin = 0.543069132887202 | erot = 0.481138682331976 | epot = -15.6417218505579 | etot = -14.6175140353387
-277000 ekin = 0.527340979965708 | erot = 0.498945052082867 | epot = -15.6438000673675 | etot = -14.6175140353189
-278000 ekin = 0.50791833721729 | erot = 0.515361832413215 | epot = -15.6407942049214 | etot = -14.6175140352909
-279000 ekin = 0.485372319601928 | erot = 0.530245473601801 | epot = -15.6331318284601 | etot = -14.6175140352564
-280000 ekin = 0.460335116506523 | erot = 0.543490744711177 | epot = -15.6213398964351 | etot = -14.6175140352174
-281000 ekin = 0.433471859960465 | erot = 0.555027349456908 | epot = -15.6060132445935 | etot = -14.6175140351761
-282000 ekin = 0.405454262480516 | erot = 0.56481448000714 | epot = -15.5877827776223 | etot = -14.6175140351346
-283000 ekin = 0.376937038993425 | erot = 0.572833827993367 | epot = -15.5672849020813 | etot = -14.6175140350945
-284000 ekin = 0.34853774796245 | erot = 0.57908171193117 | epot = -15.5451334949501 | etot = -14.6175140350565
-285000 ekin = 0.320820372083186 | erot = 0.583561068647179 | epot = -15.5218954757531 | etot = -14.6175140350227
-286000 ekin = 0.294282726921471 | erot = 0.586274110946644 | epot = -15.4980708728619 | etot = -14.6175140349938
-287000 ekin = 0.269347634013377 | erot = 0.587216475910743 | epot = -15.4740781448946 | etot = -14.6175140349705
-288000 ekin = 0.24635770446757 | erot = 0.586373659773426 | epot = -15.450245399194 | etot = -14.6175140349531
-289000 ekin = 0.22557352214574 | erot = 0.583720426232605 | epot = -15.4268079833199 | etot = -14.6175140349415
-290000 ekin = 0.2071749628185 | erot = 0.579223657449731 | epot = -15.4039126552032 | etot = -14.6175140349349
-291000 ekin = 0.191265313940318 | erot = 0.572848780864004 | epot = -15.3816281297367 | etot = -14.6175140349324
-292000 ekin = 0.177877757396561 | erot = 0.564569470033125 | epot = -15.3599612623625 | etot = -14.6175140349328
-293000 ekin = 0.166983649288562 | erot = 0.554379837682064 | epot = -15.3388775219052 | etot = -14.6175140349346
-294000 ekin = 0.158501898150816 | erot = 0.542307895558441 | epot = -15.3183238286455 | etot = -14.6175140349363
-295000 ekin = 0.152308641379775 | erot = 0.528428741575586 | epot = -15.2982514178919 | etot = -14.6175140349366
-296000 ekin = 0.148246390134261 | erot = 0.512875830575391 | epot = -15.278636255644 | etot = -14.6175140349344
-297000 ekin = 0.146131889948849 | erot = 0.495848833633677 | epot = -15.2594947585116 | etot = -14.6175140349291
-298000 ekin = 0.145762142540935 | erot = 0.477616979343651 | epot = -15.2408931568052 | etot = -14.6175140349206
-299000 ekin = 0.146918339842694 | erot = 0.45851732797416 | epot = -15.2229497027261 | etot = -14.6175140349092
-300000 ekin = 0.149367830718072 | erot = 0.438948042711665 | epot = -15.2058299083253 | etot = -14.6175140348956
-301000 ekin = 0.152864610234037 | erot = 0.419357266833116 | epot = -15.1897359119478 | etot = -14.6175140348806
-302000 ekin = 0.157149122640173 | erot = 0.400228590597456 | epot = -15.1748917481032 | etot = -14.6175140348656
-303000 ekin = 0.161948347719037 | erot = 0.382064246006854 | epot = -15.1615266285773 | etot = -14.6175140348514
-304000 ekin = 0.166977167327442 | erot = 0.365367110078576 | epot = -15.1498583122451 | etot = -14.617514034839
-305000 ekin = 0.171941885875878 | erot = 0.350622387001197 | epot = -15.1400783077066 | etot = -14.6175140348295
-306000 ekin = 0.17654652269687 | erot = 0.338279561363739 | epot = -15.1323401188837 | etot = -14.6175140348231
-307000 ekin = 0.180502080572199 | erot = 0.328734935091342 | epot = -15.126751050484 | etot = -14.6175140348204
-308000 ekin = 0.183539117579255 | erot = 0.322315068517902 | epot = -15.1233682209184 | etot = -14.6175140348212
-309000 ekin = 0.185422589168818 | erot = 0.319261135180292 | epot = -15.1221977591747 | etot = -14.6175140348256
-310000 ekin = 0.185968382525486 | erot = 0.319714556777639 | epot = -15.1231969741363 | etot = -14.6175140348331
-311000 ekin = 0.185060444471757 | erot = 0.323704474532877 | epot = -15.1262789538481 | etot = -14.6175140348434
-312000 ekin = 0.182667055699906 | erot = 0.331137883754682 | epot = -15.1313189743106 | etot = -14.617514034856
-313000 ekin = 0.178854671448125 | erot = 0.341793554574352 | epot = -15.1381622608927 | etot = -14.6175140348702
-314000 ekin = 0.173797674113312 | erot = 0.355321045101953 | epot = -15.1466327541008 | etot = -14.6175140348856
-315000 ekin = 0.167782440685997 | erot = 0.371246117950235 | epot = -15.1565425935375 | etot = -14.6175140349012
-316000 ekin = 0.161204347699341 | erot = 0.388983636698412 | epot = -15.1677020193143 | etot = -14.6175140349165
-317000 ekin = 0.154556738723005 | erot = 0.407858516721223 | epot = -15.179929290375 | etot = -14.6175140349308
-318000 ekin = 0.148411457828021 | erot = 0.427134549771537 | epot = -15.1930600425428 | etot = -14.6175140349433
-319000 ekin = 0.143391260343281 | erot = 0.446049980956607 | epot = -15.2069552762534 | etot = -14.6175140349535
-320000 ekin = 0.140135163879396 | erot = 0.463857713006752 | epot = -15.2215069118476 | etot = -14.6175140349615
-321000 ekin = 0.139258496830827 | erot = 0.479867117343613 | epot = -15.2366396491415 | etot = -14.6175140349671
-322000 ekin = 0.141309963686793 | erot = 0.493483840953768 | epot = -15.2523078396114 | etot = -14.6175140349709
-323000 ekin = 0.146728465402056 | erot = 0.504243890594794 | epot = -15.2684863909708 | etot = -14.6175140349739
-324000 ekin = 0.155802740978481 | erot = 0.511838753068078 | epot = -15.285155529024 | etot = -14.6175140349775
-325000 ekin = 0.168637192339767 | erot = 0.516129344219425 | epot = -15.3022805715425 | etot = -14.6175140349833
-326000 ekin = 0.185127492740946 | erot = 0.517147991936385 | epot = -15.3197895196698 | etot = -14.6175140349924
-327000 ekin = 0.204949583925484 | erot = 0.51508915511157 | epot = -15.3375527740431 | etot = -14.6175140350061
-328000 ekin = 0.227565145376643 | erot = 0.510290835144336 | epot = -15.3553700155452 | etot = -14.6175140350242
-329000 ekin = 0.252245305622049 | erot = 0.503209396460757 | epot = -15.372968737129 | etot = -14.6175140350462
-330000 ekin = 0.278112223739094 | erot = 0.494390678507019 | epot = -15.3900169373162 | etot = -14.6175140350701
-331000 ekin = 0.304195517645128 | erot = 0.48443992761456 | epot = -15.4061494803532 | etot = -14.6175140350935
-332000 ekin = 0.329497983392816 | erot = 0.473992405219049 | epot = -15.4210044237254 | etot = -14.6175140351136
-333000 ekin = 0.353063353198652 | erot = 0.463685785195841 | epot = -15.4342631735224 | etot = -14.6175140351279
-334000 ekin = 0.374038491016672 | erot = 0.454134842083235 | epot = -15.4456873682343 | etot = -14.6175140351344
-335000 ekin = 0.391723520500374 | erot = 0.445908562625435 | epot = -15.4551461182583 | etot = -14.6175140351325
-336000 ekin = 0.405605581598632 | erot = 0.439509690040463 | epot = -15.4626293067615 | etot = -14.6175140351224
-337000 ekin = 0.415374601838237 | erot = 0.435356764652333 | epot = -15.4682454015957 | etot = -14.6175140351051
-338000 ekin = 0.420921997010151 | erot = 0.433768862195292 | epot = -15.4722048942882 | etot = -14.6175140350828
-339000 ekin = 0.422325110447546 | erot = 0.43495337621205 | epot = -15.4747925217174 | etot = -14.6175140350578
-340000 ekin = 0.419821259880477 | erot = 0.438997304560058 | epot = -15.4763325994731 | etot = -14.6175140350326
-341000 ekin = 0.413775534581175 | erot = 0.44586257358568 | epot = -15.4771521431765 | etot = -14.6175140350096
-342000 ekin = 0.404646174020876 | erot = 0.455385967573906 | epot = -15.4775461765857 | etot = -14.6175140349909
-343000 ekin = 0.392950705832838 | erot = 0.467284215126923 | epot = -15.4777489559374 | etot = -14.6175140349776
-344000 ekin = 0.379235231728912 | erot = 0.481164689425971 | epot = -15.4779139561254 | etot = -14.6175140349705
-345000 ekin = 0.364048459933183 | erot = 0.496541967294209 | epot = -15.4781044621969 | etot = -14.6175140349695
-346000 ekin = 0.347921358320347 | erot = 0.512860132815035 | epot = -15.478295526109 | etot = -14.6175140349736
-347000 ekin = 0.331352665808157 | erot = 0.529520204053152 | epot = -15.4783869048429 | etot = -14.6175140349816
-348000 ekin = 0.314799955036598 | erot = 0.545911447469195 | epot = -15.4782254374972 | etot = -14.6175140349914
-349000 ekin = 0.298675493175313 | erot = 0.561444708834118 | epot = -15.4776342370104 | etot = -14.617514035001
-350000 ekin = 0.283345815520902 | erot = 0.575585348316022 | epot = -15.4764451988451 | etot = -14.6175140350082
-351000 ekin = 0.269133730327555 | erot = 0.587883045339148 | epot = -15.474530810678 | etot = -14.6175140350113
-352000 ekin = 0.256321431305235 | erot = 0.597995738138075 | epot = -15.4718312044524 | etot = -14.6175140350091
-353000 ekin = 0.245153509654402 | erot = 0.605705335206248 | epot = -15.4683728798615 | etot = -14.6175140350009
-354000 ekin = 0.235838910986199 | erot = 0.610923562934513 | epot = -15.4642765089078 | etot = -14.6175140349871
-355000 ekin = 0.228551231300299 | erot = 0.613687305425488 | epot = -15.4597525716945 | etot = -14.6175140349687
-356000 ekin = 0.223427131306872 | erot = 0.614143902824619 | epot = -15.4550850690789 | etot = -14.6175140349474
-357000 ekin = 0.220563006917723 | erot = 0.612527933401769 | epot = -15.4506049752447 | etot = -14.6175140349252
-358000 ekin = 0.220010333197538 | erot = 0.60913185554413 | epot = -15.4466562236462 | etot = -14.6175140349045
-359000 ekin = 0.221770268739923 | erot = 0.604273418957614 | epot = -15.4435577225855 | etot = -14.6175140348879
-360000 ekin = 0.225788163653265 | erot = 0.59826292557133 | epot = -15.4415651241022 | etot = -14.6175140348776
-361000 ekin = 0.231948578437353 | erot = 0.591373251984939 | epot = -15.4408358652976 | etot = -14.6175140348753
-362000 ekin = 0.240071331018014 | erot = 0.583815109039721 | epot = -15.4414004749402 | etot = -14.6175140348825
-363000 ekin = 0.249908988057748 | erot = 0.575719406612921 | epot = -15.4431424295704 | etot = -14.6175140348997
-364000 ekin = 0.261146140581928 | erot = 0.567127906486825 | epot = -15.4457880819959 | etot = -14.6175140349271
-365000 ekin = 0.273400773645737 | erot = 0.557992653605887 | epot = -15.4489074622157 | etot = -14.6175140349641
-366000 ekin = 0.286228056503698 | erot = 0.548184015759201 | epot = -15.451926107272 | etot = -14.6175140350091
-367000 ekin = 0.299126926925929 | erot = 0.537506547612545 | epot = -15.4541475095989 | etot = -14.6175140350605
-368000 ekin = 0.311549892638321 | erot = 0.525721330953661 | epot = -15.4547852587075 | etot = -14.6175140351155
-369000 ekin = 0.322916493342089 | erot = 0.512572942756051 | epot = -15.4530034712696 | etot = -14.6175140351714
-370000 ekin = 0.332630833323947 | erot = 0.497818805483414 | epot = -15.4479636740324 | etot = -14.617514035225
-371000 ekin = 0.340103492446085 | erot = 0.481258447418289 | epot = -15.4388759751373 | etot = -14.6175140352729
-372000 ekin = 0.344777943663694 | erot = 0.462760223985889 | epot = -15.4250522029613 | etot = -14.6175140353117
-373000 ekin = 0.346161332161625 | erot = 0.442283380419747 | epot = -15.4059587479197 | etot = -14.6175140353383
-374000 ekin = 0.34385906298025 | erot = 0.419893962768399 | epot = -15.3812670610983 | etot = -14.6175140353497
-375000 ekin = 0.337612023151115 | erot = 0.395773904237539 | epot = -15.3508999627315 | etot = -14.6175140353429
-376000 ekin = 0.327334336193325 | erot = 0.370223433837622 | epot = -15.3150718053467 | etot = -14.6175140353157
-377000 ekin = 0.313148263712678 | erot = 0.343657545338106 | epot = -15.2743198443178 | etot = -14.617514035267
-378000 ekin = 0.295411338277493 | erot = 0.31659745453892 | epot = -15.2295228280126 | etot = -14.6175140351962
-379000 ekin = 0.274729408510339 | erot = 0.289657740940279 | epot = -15.1819011845556 | etot = -14.617514035105
-380000 ekin = 0.251948675267282 | erot = 0.26352941405552 | epot = -15.132992124319 | etot = -14.6175140349962
-381000 ekin = 0.228120837035132 | erot = 0.238958749468289 | epot = -15.0845936213795 | etot = -14.617514034876
-382000 ekin = 0.204438854506735 | erot = 0.216721270519236 | epot = -15.0386741597777 | etot = -14.6175140347517
-383000 ekin = 0.18214626375543 | erot = 0.197591880984119 | epot = -14.9972521793718 | etot = -14.6175140346322
-384000 ekin = 0.162429780679613 | erot = 0.182311896923878 | epot = -14.9622557121303 | etot = -14.6175140345268
-385000 ekin = 0.14631062212394 | erot = 0.171555128910918 | epot = -14.9353797854786 | etot = -14.6175140344437
-386000 ekin = 0.134552389652524 | erot = 0.165895597224088 | epot = -14.9179620212651 | etot = -14.6175140343885
-387000 ekin = 0.127600986328493 | erot = 0.165779213533709 | epot = -14.910894234226 | etot = -14.6175140343638
-388000 ekin = 0.125565151523076 | erot = 0.171500950984482 | epot = -14.9145801368766 | etot = -14.617514034369
-389000 ekin = 0.128237001096944 | erot = 0.183188026636168 | epot = -14.9289390621344 | etot = -14.6175140344012
-390000 ekin = 0.135143637923039 | erot = 0.200788930663258 | epot = -14.9534466030429 | etot = -14.6175140344566
-391000 ekin = 0.145616156499708 | erot = 0.224068074688681 | epot = -14.9871982657188 | etot = -14.6175140345305
-392000 ekin = 0.158862235246441 | erot = 0.252606362172211 | epot = -15.0289826320369 | etot = -14.6175140346182
-393000 ekin = 0.174032087603203 | erot = 0.285808726840186 | epot = -15.0773548491587 | etot = -14.6175140347154
-394000 ekin = 0.190272707003301 | erot = 0.322920107513567 | epot = -15.1307068493349 | etot = -14.617514034818
-395000 ekin = 0.206769905101704 | erot = 0.363051013229015 | epot = -15.1873349532528 | etot = -14.617514034922
-396000 ekin = 0.222780272469859 | erot = 0.405212687948395 | epot = -15.2455069954415 | etot = -14.6175140350232
-397000 ekin = 0.237655698718688 | erot = 0.448360183483404 | epot = -15.30352991732 | etot = -14.6175140351179
-398000 ekin = 0.250862154069842 | erot = 0.491439914330344 | epot = -15.3598161036022 | etot = -14.617514035202
-399000 ekin = 0.26199305595339 | erot = 0.533437059171214 | epot = -15.4129441503972 | etot = -14.6175140352726
-400000 ekin = 0.270776550506873 | erot = 0.573417887950088 | epot = -15.4617084737844 | etot = -14.6175140353274
-401000 ekin = 0.277075831015576 | erot = 0.610562842824445 | epot = -15.505152709206 | etot = -14.6175140353659
-402000 ekin = 0.280882158891411 | erot = 0.644187798759867 | epot = -15.5425839930396 | etot = -14.6175140353883
-403000 ekin = 0.282301228578692 | erot = 0.673752968642393 | epot = -15.5735682326171 | etot = -14.6175140353961
-404000 ekin = 0.281534519811875 | erot = 0.698860907482472 | epot = -15.5979094626856 | etot = -14.6175140353912
-405000 ekin = 0.278857975736601 | erot = 0.719246574878549 | epot = -15.6156185859913 | etot = -14.6175140353761
-406000 ekin = 0.274600555759064 | erot = 0.734763157397056 | epot = -15.6268777485091 | etot = -14.617514035353
-407000 ekin = 0.269124923358215 | erot = 0.745367259285198 | epot = -15.632006217967 | etot = -14.6175140353236
-408000 ekin = 0.262811853165536 | erot = 0.751106276665246 | epot = -15.6314321651198 | etot = -14.617514035289
-409000 ekin = 0.256049112192036 | erot = 0.752109968276093 | epot = -15.6256731157183 | etot = -14.6175140352501
-410000 ekin = 0.249224269809745 | erot = 0.748584332259483 | epot = -15.6153226372765 | etot = -14.6175140352073
-411000 ekin = 0.242720888553536 | erot = 0.740809103918216 | epot = -15.6010440276323 | etot = -14.6175140351606
-412000 ekin = 0.236916379506269 | erot = 0.729136085380601 | epot = -15.5835664999972 | etot = -14.6175140351103
-413000 ekin = 0.232179735243895 | erot = 0.713985498456758 | epot = -15.5636792687577 | etot = -14.6175140350571
-414000 ekin = 0.228867632642548 | erot = 0.69583865258568 | epot = -15.5422203202302 | etot = -14.617514035002
-415000 ekin = 0.227317772308217 | erot = 0.675225695396091 | epot = -15.5200575026511 | etot = -14.6175140349468
-416000 ekin = 0.227838940778023 | erot = 0.652708261105137 | epot = -15.4980612367767 | etot = -14.6175140348936
-417000 ekin = 0.230697970867357 | erot = 0.628857925336153 | epot = -15.4770699310484 | etot = -14.6175140348449
-418000 ekin = 0.236104416121193 | erot = 0.604232291330004 | epot = -15.4578507422545 | etot = -14.6175140348033
-419000 ekin = 0.244194252200952 | erot = 0.579351108945525 | epot = -15.4410593959175 | etot = -14.617514034771
-420000 ekin = 0.255014214169041 | erot = 0.554674986841728 | epot = -15.4272032357609 | etot = -14.6175140347501
-421000 ekin = 0.268508458340882 | erot = 0.530589008737048 | epot = -15.4166115018197 | etot = -14.6175140347417
-422000 ekin = 0.284509119561071 | erot = 0.507392982381401 | epot = -15.4094161366887 | etot = -14.6175140347463
-423000 ekin = 0.302732060427469 | erot = 0.485299248119889 | epot = -15.4055453433107 | etot = -14.6175140347633
-424000 ekin = 0.322778728051863 | erot = 0.464438075671437 | epot = -15.404730838515 | etot = -14.6175140347917
-425000 ekin = 0.344144594922996 | erot = 0.444869796713076 | epot = -15.4065284264653 | etot = -14.6175140348292
-426000 ekin = 0.366234204300256 | erot = 0.426602052984605 | epot = -15.4103502921583 | etot = -14.6175140348734
-427000 ekin = 0.38838239833986 | erot = 0.409609962240836 | epot = -15.415506395502 | etot = -14.6175140349213
-428000 ekin = 0.40988090004737 | erot = 0.393856678092568 | epot = -15.4212516131098 | etot = -14.6175140349698
-429000 ekin = 0.430009061106105 | erot = 0.3793117883821 | epot = -15.4268348845041 | etot = -14.6175140350159
-430000 ekin = 0.448067283635965 | erot = 0.365965282400821 | epot = -15.4315466010937 | etot = -14.6175140350569
-431000 ekin = 0.463411378722737 | erot = 0.353835411175292 | epot = -15.4347608249886 | etot = -14.6175140350906
-432000 ekin = 0.47548594153418 | erot = 0.342969616703626 | epot = -15.4359695933533 | etot = -14.6175140351155
-433000 ekin = 0.483854704020027 | erot = 0.333438714396081 | epot = -15.4348074535467 | etot = -14.6175140351306
-434000 ekin = 0.488225698518024 | erot = 0.325325491782049 | epot = -15.4310652254357 | etot = -14.6175140351357
-435000 ekin = 0.488469615217025 | erot = 0.318709988965525 | epot = -15.4246936393136 | etot = -14.617514035131
-436000 ekin = 0.484629100796627 | erot = 0.313653867974387 | epot = -15.4157970038885 | etot = -14.6175140351175
-437000 ekin = 0.476917712283352 | erot = 0.31018665419048 | epot = -15.4046184015704 | etot = -14.6175140350966
-438000 ekin = 0.465707830234562 | erot = 0.308296241622574 | epot = -15.3915181069269 | etot = -14.6175140350697
-439000 ekin = 0.451507536799618 | erot = 0.307925153770233 | epot = -15.3769467256089 | etot = -14.617514035039
-440000 ekin = 0.434927659012361 | erot = 0.308973010492508 | epot = -15.3614147045112 | etot = -14.6175140350063
-441000 ekin = 0.416641657348261 | erot = 0.311304747383359 | epot = -15.3454604397054 | etot = -14.6175140349738
-442000 ekin = 0.397341542600016 | erot = 0.314762618736227 | epot = -15.3296181962794 | etot = -14.6175140349432
-443000 ekin = 0.377694362714129 | erot = 0.319179725729442 | epot = -15.3143881233595 | etot = -14.617514034916
-444000 ekin = 0.358304425135544 | erot = 0.324393298190371 | epot = -15.3002117582192 | etot = -14.6175140348933
-445000 ekin = 0.339684383334022 | erot = 0.330254911560055 | epot = -15.2874533297701 | etot = -14.617514034876
-446000 ekin = 0.322237701350815 | erot = 0.336636009508868 | epot = -15.2763877457239 | etot = -14.6175140348642
-447000 ekin = 0.306253086582814 | erot = 0.343428242758809 | epot = -15.2671953641995 | etot = -14.6175140348578
-448000 ekin = 0.291909091343174 | erot = 0.350538602021399 | epot = -15.2599617282213 | etot = -14.6175140348568
-449000 ekin = 0.279285717663651 | erot = 0.357880263089595 | epot = -15.254680015614 | etot = -14.6175140348607
-450000 ekin = 0.268379332693091 | erot = 0.365360767817947 | epot = -15.2512541353806 | etot = -14.6175140348695
-451000 ekin = 0.259117719162419 | erot = 0.37286967756099 | epot = -15.2495014316066 | etot = -14.6175140348832
-452000 ekin = 0.251373384973268 | erot = 0.380268095671416 | epot = -15.2491555155463 | etot = -14.6175140349016
-453000 ekin = 0.244974824127447 | erot = 0.38738240236518 | epot = -15.2498712614169 | etot = -14.6175140349242
-454000 ekin = 0.239716691076118 | erot = 0.394004131861865 | epot = -15.2512348578881 | etot = -14.6175140349501
-455000 ekin = 0.235370413814089 | erot = 0.39989714564245 | epot = -15.2527815944341 | etot = -14.6175140349775
-456000 ekin = 0.231696513790491 | erot = 0.404812188424975 | epot = -15.25402273722 | etot = -14.6175140350045
-457000 ekin = 0.228459014432025 | erot = 0.408507709515261 | epot = -15.2544807589758 | etot = -14.6175140350285
-458000 ekin = 0.225441196082393 | erot = 0.410774705624056 | epot = -15.2537299367532 | etot = -14.6175140350468
-459000 ekin = 0.222461018940579 | erot = 0.411462514811907 | epot = -15.2514375688096 | etot = -14.6175140350571
-460000 ekin = 0.219384094438575 | erot = 0.410502136529012 | epot = -15.2474002660254 | etot = -14.6175140350578
-461000 ekin = 0.216132245240139 | erot = 0.407923844132457 | epot = -15.2415701244206 | etot = -14.6175140350481
-462000 ekin = 0.212686361973351 | erot = 0.403866554423602 | epot = -15.2340669514251 | etot = -14.6175140350282
-463000 ekin = 0.209083218482862 | erot = 0.39857748648972 | epot = -15.2251747399718 | etot = -14.6175140349992
-464000 ekin = 0.205406888263765 | erot = 0.392401883856923 | epot = -15.2153228070839 | etot = -14.6175140349632
-465000 ekin = 0.201776197881114 | erot = 0.385763783462 | epot = -15.205054016266 | etot = -14.6175140349229
-466000 ekin = 0.19833013096122 | erot = 0.379139817336891 | epot = -15.1949839831792 | etot = -14.6175140348811
-467000 ekin = 0.19521322401714 | erot = 0.373028711257264 | epot = -15.1857559701149 | etot = -14.6175140348405
-468000 ekin = 0.192562810062132 | erot = 0.367919448414635 | epot = -15.1779962932805 | etot = -14.6175140348037
-469000 ekin = 0.190499545154684 | erot = 0.364261004085321 | epot = -15.1722745840127 | etot = -14.6175140347727
-470000 ekin = 0.189122086032584 | erot = 0.36243618058674 | epot = -15.169072301368 | etot = -14.6175140347487
-471000 ekin = 0.188506156938628 | erot = 0.36274145620712 | epot = -15.1687616478782 | etot = -14.6175140347324
-472000 ekin = 0.188707621222064 | erot = 0.365373993438309 | epot = -15.1715956493842 | etot = -14.6175140347238
-473000 ekin = 0.189768618621859 | erot = 0.370426120543988 | epot = -15.177708773888 | etot = -14.6175140347222
-474000 ekin = 0.19172539734126 | erot = 0.377886798112904 | epot = -15.1871262301805 | etot = -14.6175140347263
-475000 ekin = 0.194616213070776 | erot = 0.387648901412899 | epot = -15.1997791492191 | etot = -14.6175140347354
-476000 ekin = 0.198487636160664 | erot = 0.399520678156148 | epot = -15.215522349065 | etot = -14.6175140347482
-477000 ekin = 0.203397790429852 | erot = 0.413239540255191 | epot = -15.234151365449 | etot = -14.617514034764
-478000 ekin = 0.209415519783228 | erot = 0.428486466927386 | epot = -15.2554160214929 | etot = -14.6175140347822
-479000 ekin = 0.216615156594694 | erot = 0.444899686772485 | epot = -15.2790288781698 | etot = -14.6175140348026
-480000 ekin = 0.225067223157684 | erot = 0.462086880018517 | epot = -15.3046681380016 | etot = -14.6175140348254
-481000 ekin = 0.234826185147705 | erot = 0.479635803739747 | epot = -15.3319760237383 | etot = -14.6175140348509
-482000 ekin = 0.245916939355105 | erot = 0.497123799838217 | epot = -15.3605547740725 | etot = -14.6175140348792
-483000 ekin = 0.258322039580641 | erot = 0.514126984881453 | epot = -15.3899630593724 | etot = -14.6175140349103
-484000 ekin = 0.271971667054619 | erot = 0.530229960568958 | epot = -15.4197156625675 | etot = -14.617514034944
-485000 ekin = 0.286738030809382 | erot = 0.545036619609882 | epot = -15.4492886853986 | etot = -14.6175140349794
-486000 ekin = 0.302435294441725 | erot = 0.558182125190716 | epot = -15.4781314546478 | etot = -14.6175140350153
-487000 ekin = 0.318825369857728 | erot = 0.569345540302787 | epot = -15.5056849452108 | etot = -14.6175140350503
-488000 ekin = 0.335629120855656 | erot = 0.578262027782619 | epot = -15.531405183721 | etot = -14.6175140350827
-489000 ekin = 0.352541803824741 | erot = 0.584733173542245 | epot = -15.5547890124777 | etot = -14.6175140351107
-490000 ekin = 0.369251041132792 | erot = 0.588633902375989 | epot = -15.5753989786419 | etot = -14.6175140351332
-491000 ekin = 0.385455339942983 | erot = 0.589914693969693 | epot = -15.5928840690617 | etot = -14.6175140351491
-492000 ekin = 0.400881156477967 | erot = 0.588598334680247 | epot = -15.6069935263163 | etot = -14.6175140351581
-493000 ekin = 0.415296746376553 | erot = 0.584771169137042 | epot = -15.6175819506742 | etot = -14.6175140351606
-494000 ekin = 0.428521503101982 | erot = 0.578569614095138 | epot = -15.6246051523544 | etot = -14.6175140351573
-495000 ekin = 0.440430011857908 | erot = 0.570163426567876 | epot = -15.6281074735752 | etot = -14.6175140351495
-496000 ekin = 0.450950706315982 | erot = 0.559737766476903 | epot = -15.6282025079315 | etot = -14.6175140351386
-497000 ekin = 0.460059581797582 | erot = 0.547476355485087 | epot = -15.625049972409 | etot = -14.6175140351264
-498000 ekin = 0.467769906491875 | erot = 0.533547985554663 | epot = -15.6188319271606 | etot = -14.617514035114
-499000 ekin = 0.474119221072824 | erot = 0.518098277332154 | epot = -15.6097315335076 | etot = -14.6175140351027
-500000 ekin = 0.479155106635124 | erot = 0.501247978937035 | epot = -15.5979171206651 | etot = -14.6175140350929
-501000 ekin = 0.482921233339119 | erot = 0.483098304082253 | epot = -15.5835335725061 | etot = -14.6175140350847
-502000 ekin = 0.485445093649443 | erot = 0.463742920559215 | epot = -15.5667020492863 | etot = -14.6175140350777
-503000 ekin = 0.486728599210195 | erot = 0.443285305605345 | epot = -15.5475279398864 | etot = -14.6175140350709
-504000 ekin = 0.486742408088644 | erot = 0.421859374631577 | epot = -15.5261158177833 | etot = -14.6175140350631
-505000 ekin = 0.485424480828556 | erot = 0.399650657767951 | epot = -15.5025891736495 | etot = -14.617514035053
-506000 ekin = 0.482682973412845 | erot = 0.376914939267146 | epot = -15.4771119477192 | etot = -14.6175140350392
-507000 ekin = 0.478403198155664 | erot = 0.353991273961026 | epot = -15.4499085071374 | etot = -14.6175140350207
-508000 ekin = 0.472458052936533 | erot = 0.331306710133979 | epot = -15.4212787980677 | etot = -14.6175140349972
-509000 ekin = 0.464721062856486 | erot = 0.309370883447877 | epot = -15.391605981273 | etot = -14.6175140349687
-510000 ekin = 0.455081004105158 | erot = 0.288759823578934 | epot = -15.3613548626199 | etot = -14.6175140349358
-511000 ekin = 0.443456979181397 | erot = 0.270089690707654 | epot = -15.3310607047886 | etot = -14.6175140348996
-512000 ekin = 0.42981284822047 | erot = 0.253982534898966 | epot = -15.3013094179813 | etot = -14.6175140348619
-513000 ekin = 0.414169942619758 | erot = 0.241027258547605 | epot = -15.2727112359918 | etot = -14.6175140348245
-514000 ekin = 0.396617122320082 | erot = 0.231739657368568 | epot = -15.2458708144779 | etot = -14.6175140347892
-515000 ekin = 0.377317407139249 | erot = 0.226525548757382 | epot = -15.2213569906545 | etot = -14.6175140347578
-516000 ekin = 0.35651062953391 | erot = 0.225650587239776 | epot = -15.1996752515054 | etot = -14.6175140347317
-517000 ekin = 0.334511811731694 | erot = 0.229219509886453 | epot = -15.1812453563299 | etot = -14.6175140347118
-518000 ekin = 0.31170524916001 | erot = 0.237166415926557 | epot = -15.1663856997852 | etot = -14.6175140346986
-519000 ekin = 0.288534562405369 | erot = 0.249256456193465 | epot = -15.1553050532911 | etot = -14.6175140346923
-520000 ekin = 0.265489234982165 | erot = 0.26509816545072 | epot = -15.1481014351253 | etot = -14.6175140346925
-521000 ekin = 0.243088358087426 | erot = 0.28416474515941 | epot = -15.1447671379453 | etot = -14.6175140346985
-522000 ekin = 0.221862437060459 | erot = 0.305821970139614 | epot = -15.1451984419099 | etot = -14.6175140347098
-523000 ekin = 0.202334169775895 | erot = 0.329360070796339 | epot = -15.1492082752977 | etot = -14.6175140347254
-524000 ekin = 0.184999091075918 | erot = 0.354026911469998 | epot = -15.1565400372904 | etot = -14.6175140347445
-525000 ekin = 0.170306912739171 | erot = 0.379059948770565 | epot = -15.1668808962761 | etot = -14.6175140347663
-526000 ekin = 0.158644243148381 | erot = 0.403715126924508 | epot = -15.1798734048633 | etot = -14.6175140347904
-527000 ekin = 0.150319367666692 | erot = 0.427291025811637 | epot = -15.1951244282948 | etot = -14.6175140348165
-528000 ekin = 0.145549592055572 | erot = 0.449147424932832 | epot = -15.2122110518325 | etot = -14.6175140348441
-529000 ekin = 0.144451603985253 | erot = 0.468718121850102 | epot = -15.2306837607087 | etot = -14.6175140348733
-530000 ekin = 0.147035267138977 | erot = 0.485518371010921 | epot = -15.2500676730541 | etot = -14.6175140349042
-531000 ekin = 0.153201203685106 | erot = 0.499147835496811 | epot = -15.2698630741185 | etot = -14.6175140349365
-532000 ekin = 0.162742448480708 | erot = 0.509290301682427 | epot = -15.2895467851333 | etot = -14.6175140349702
-533000 ekin = 0.175350354883068 | erot = 0.515711587206655 | epot = -15.3085759770944 | etot = -14.6175140350047
-534000 ekin = 0.190624856014803 | erot = 0.518257146630764 | epot = -15.3263960376848 | etot = -14.6175140350392
-535000 ekin = 0.20808849353821 | erot = 0.516850140105114 | epot = -15.3424526687159 | etot = -14.6175140350726
-536000 ekin = 0.227204325844138 | erot = 0.511491240066273 | epot = -15.3562096010139 | etot = -14.6175140351035
-537000 ekin = 0.247396768814454 | erot = 0.502260311074903 | epot = -15.3671711150195 | etot = -14.6175140351301
-538000 ekin = 0.268074342414838 | erot = 0.48931960096235 | epot = -15.3749079785279 | etot = -14.6175140351507
-539000 ekin = 0.288653182934825 | erot = 0.472917679673195 | epot = -15.3790848977717 | etot = -14.6175140351636
-540000 ekin = 0.308579985827042 | erot = 0.453392904740686 | epot = -15.3794869257352 | etot = -14.6175140351675
-541000 ekin = 0.327353008192347 | erot = 0.431174973012141 | epot = -15.3760420163655 | etot = -14.617514035161
-542000 ekin = 0.34453985350787 | erot = 0.406783142890255 | epot = -15.3688370315419 | etot = -14.6175140351438
-543000 ekin = 0.359790986514668 | erot = 0.380819988065056 | epot = -15.3581250096958 | etot = -14.6175140351161
-544000 ekin = 0.372848263091271 | erot = 0.353960030673709 | epot = -15.3443223288436 | etot = -14.6175140350786
-545000 ekin = 0.383548167009962 | erot = 0.326933212483004 | epot = -15.3279954145261 | etot = -14.6175140350331
-546000 ekin = 0.391819867385613 | erot = 0.300503784239149 | epot = -15.3098376866062 | etot = -14.6175140349815
-547000 ekin = 0.397678590181979 | erot = 0.275445713888173 | epot = -15.2906383389964 | etot = -14.6175140349262
-548000 ekin = 0.401215088504143 | erot = 0.252516050366992 | epot = -15.271245173741 | etot = -14.6175140348699
-549000 ekin = 0.402582175511846 | erot = 0.2324277947685 | epot = -15.2525240050957 | etot = -14.6175140348154
-550000 ekin = 0.401979352686794 | erot = 0.215823740833745 | epot = -15.2353171282857 | etot = -14.6175140347651
-551000 ekin = 0.399636550192623 | erot = 0.203252510910342 | epot = -15.2204030958242 | etot = -14.6175140347212
-552000 ekin = 0.395797934839361 | erot = 0.195147714574245 | epot = -15.2084596840995 | etot = -14.6175140346859
-553000 ekin = 0.390706676474544 | erot = 0.191810879117663 | epot = -15.2000315902532 | etot = -14.617514034661
-554000 ekin = 0.384591526956369 | erot = 0.193398609454551 | epot = -15.1955041710585 | etot = -14.6175140346476
-555000 ekin = 0.377656068330916 | erot = 0.19991436289405 | epot = -15.1950844658716 | etot = -14.6175140346467
-556000 ekin = 0.370071512613931 | erot = 0.211205266307017 | epot = -15.1987908135787 | etot = -14.6175140346577
-557000 ekin = 0.36197393927111 | erot = 0.226964515102746 | epot = -15.2064524890542 | etot = -14.6175140346804
-558000 ekin = 0.353466765019197 | erot = 0.246739996101858 | epot = -15.2177207958342 | etot = -14.6175140347131
-559000 ekin = 0.344628961763717 | erot = 0.269949765670202 | epot = -15.2320927621874 | etot = -14.6175140347535
-560000 ekin = 0.335528980566697 | erot = 0.295904778795752 | epot = -15.248947794161 | etot = -14.6175140347986
-561000 ekin = 0.326243446080483 | erot = 0.323838714908449 | epot = -15.2675961958333 | etot = -14.6175140348444
-562000 ekin = 0.316878486812668 | erot = 0.352943857552838 | epot = -15.2873363792524 | etot = -14.6175140348869
-563000 ekin = 0.307590234581136 | erot = 0.382410843957192 | epot = -15.307515113461 | etot = -14.6175140349227
-564000 ekin = 0.298599911427049 | erot = 0.411468934029058 | epot = -15.3275828804048 | etot = -14.6175140349487
-565000 ekin = 0.29019852150112 | erot = 0.439422606477175 | epot = -15.3471351629423 | etot = -14.617514034964
-566000 ekin = 0.282736992095597 | erot = 0.465680158919343 | epot = -15.365931185984 | etot = -14.617514034969
-567000 ekin = 0.276599956454081 | erot = 0.489770841522359 | epot = -15.3838848329429 | etot = -14.6175140349664
-568000 ekin = 0.27216505279084 | erot = 0.511348887820148 | epot = -15.4010279755711 | etot = -14.6175140349601
-569000 ekin = 0.269753809413471 | erot = 0.530185258476735 | epot = -15.4174531028449 | etot = -14.6175140349547
-570000 ekin = 0.269583567607588 | erot = 0.546150320474201 | epot = -15.4332479230357 | etot = -14.6175140349539
-571000 ekin = 0.271731068578172 | erot = 0.559192265325177 | epot = -15.4484373688639 | etot = -14.6175140349605
-572000 ekin = 0.276116495687432 | erot = 0.569316321633614 | epot = -15.4629468522957 | etot = -14.6175140349746
-573000 ekin = 0.282512256444886 | erot = 0.576569321997795 | epot = -15.4765956134373 | etot = -14.6175140349946
-574000 ekin = 0.290574483947776 | erot = 0.581030490761164 | epot = -15.4891190097261 | etot = -14.6175140350172
-575000 ekin = 0.29989011332688 | erot = 0.582808418137279 | epot = -15.5002125665027 | etot = -14.6175140350386
-576000 ekin = 0.310029076131083 | erot = 0.58204167895457 | epot = -15.5095847901411 | etot = -14.6175140350554
-577000 ekin = 0.32059114413582 | erot = 0.578899817193175 | epot = -15.5170049963945 | etot = -14.6175140350655
-578000 ekin = 0.331239680817797 | erot = 0.57358190432124 | epot = -15.5223356202071 | etot = -14.617514035068
-579000 ekin = 0.341718767395696 | erot = 0.56631121381473 | epot = -15.525544016274 | etot = -14.6175140350636
-580000 ekin = 0.351854361646102 | erot = 0.557326170820742 | epot = -15.5266945675208 | etot = -14.6175140350539
-581000 ekin = 0.361543170719809 | erot = 0.546869043111593 | epot = -15.5259262488726 | etot = -14.6175140350412
-582000 ekin = 0.370734291431534 | erot = 0.535174473618308 | epot = -15.5234228000773 | etot = -14.6175140350275
-583000 ekin = 0.379408545146128 | erot = 0.522459863754616 | epot = -15.5193824439152 | etot = -14.6175140350144
-584000 ekin = 0.387559338331809 | erot = 0.508918999940124 | epot = -15.5139923732754 | etot = -14.6175140350035
-585000 ekin = 0.395177418309166 | erot = 0.494719483695415 | epot = -15.5074109369997 | etot = -14.6175140349952
-586000 ekin = 0.40224053351631 | erot = 0.480003760425538 | epot = -15.4997583289313 | etot = -14.6175140349895
-587000 ekin = 0.408707997144967 | erot = 0.46489301429509 | epot = -15.4911150464262 | etot = -14.6175140349862
-588000 ekin = 0.41451954577264 | erot = 0.449492951761598 | epot = -15.4815265325189 | etot = -14.6175140349847
-589000 ekin = 0.419597612555005 | erot = 0.433900487906577 | epot = -15.4710121354457 | etot = -14.6175140349841
-590000 ekin = 0.423852083806215 | erot = 0.418210489544372 | epot = -15.4595766083342 | etot = -14.6175140349836
-591000 ekin = 0.427186671517101 | erot = 0.402521929659454 | epot = -15.4472226361592 | etot = -14.6175140349826
-592000 ekin = 0.429506137373277 | erot = 0.386943005730419 | epot = -15.4339631780839 | etot = -14.6175140349802
-593000 ekin = 0.430723706116176 | erot = 0.371594936610879 | epot = -15.4198326777029 | etot = -14.6175140349759
-594000 ekin = 0.430768094953374 | erot = 0.356614269838323 | epot = -15.4048963997609 | etot = -14.6175140349692
-595000 ekin = 0.429589664829875 | erot = 0.342153609171697 | epot = -15.3892573089615 | etot = -14.61751403496
-596000 ekin = 0.427165296133174 | erot = 0.328380718542556 | epot = -15.3730600496239 | etot = -14.6175140349482
-597000 ekin = 0.423501658499685 | erot = 0.315475989403645 | epot = -15.3564916828373 | etot = -14.617514034934
-598000 ekin = 0.418636501255329 | erot = 0.303628359581922 | epot = -15.339778895755 | etot = -14.6175140349178
-599000 ekin = 0.412638207582293 | erot = 0.293029673723861 | epot = -15.3231819162063 | etot = -14.6175140349001
-600000 ekin = 0.405603414753543 | erot = 0.283867637226416 | epot = -15.3069850868619 | etot = -14.6175140348819
-601000 ekin = 0.397652939448511 | erot = 0.276317573361135 | epot = -15.2914845476735 | etot = -14.6175140348639
-602000 ekin = 0.388926339151605 | erot = 0.270533300128888 | epot = -15.2769736741277 | etot = -14.6175140348472
-603000 ekin = 0.379575547710993 | erot = 0.266637582798826 | epot = -15.2637271653425 | etot = -14.6175140348327
-604000 ekin = 0.369758112224389 | erot = 0.264712769809609 | epot = -15.2519849168554 | etot = -14.6175140348214
-605000 ekin = 0.359630614964524 | erot = 0.264792359550254 | epot = -15.2419370093288 | etot = -14.617514034814
-606000 ekin = 0.349342882571262 | erot = 0.266854337886864 | epot = -15.2337112552692 | etot = -14.617514034811
-607000 ekin = 0.339033558751527 | erot = 0.270817131627439 | epot = -15.2273647251917 | etot = -14.6175140348127
-608000 ekin = 0.328827538259385 | erot = 0.276538908097079 | epot = -15.2228804811754 | etot = -14.6175140348189
-609000 ekin = 0.318835621087638 | erot = 0.283820700144191 | epot = -15.2201703560608 | etot = -14.6175140348289
-610000 ekin = 0.309156542568334 | erot = 0.292413461055663 | epot = -15.2190840384659 | etot = -14.6175140348419
-611000 ekin = 0.299881272108232 | erot = 0.302028697869809 | epot = -15.2194240048346 | etot = -14.6175140348565
-612000 ekin = 0.291099167856286 | erot = 0.312351863789578 | epot = -15.2209650665173 | etot = -14.6175140348714
-613000 ekin = 0.282905257831661 | erot = 0.323057294042041 | epot = -15.2234765867588 | etot = -14.6175140348851
-614000 ekin = 0.275407632339961 | erot = 0.333823223652894 | epot = -15.2267448908891 | etot = -14.6175140348962
-615000 ekin = 0.26873372556729 | erot = 0.344345386320852 | epot = -15.2305931467921 | etot = -14.617514034904
-616000 ekin = 0.263034181136622 | erot = 0.354347879927032 | epot = -15.2348960959715 | etot = -14.6175140349079
-617000 ekin = 0.258483071857947 | erot = 0.363590372787281 | epot = -15.2395874795531 | etot = -14.6175140349079
-618000 ekin = 0.255273496413766 | erot = 0.371871254538862 | epot = -15.2446587858573 | etot = -14.6175140349047
-619000 ekin = 0.253608004174891 | erot = 0.37902692128738 | epot = -15.2501489603617 | etot = -14.6175140348994
-620000 ekin = 0.253683881422316 | erot = 0.384927934514025 | epot = -15.2561258508301 | etot = -14.6175140348938
-621000 ekin = 0.255674023710186 | erot = 0.38947322607256 | epot = -15.2626612846723 | etot = -14.6175140348895
-622000 ekin = 0.259704853368001 | erot = 0.392583779640456 | epot = -15.2698026678969 | etot = -14.6175140348885
-623000 ekin = 0.265833429999869 | erot = 0.394197274406528 | epot = -15.2775447392986 | etot = -14.6175140348922
-624000 ekin = 0.274026439188712 | erot = 0.39426503162541 | epot = -15.2858055057159 | etot = -14.6175140349018
-625000 ekin = 0.28414401573886 | erot = 0.392752285177006 | epot = -15.2944103358335 | etot = -14.6175140349177
-626000 ekin = 0.295931256226584 | erot = 0.389642344381237 | epot = -15.3030876355469 | etot = -14.6175140349391
-627000 ekin = 0.309019727830048 | erot = 0.38494467650503 | epot = -15.3114784392999 | etot = -14.6175140349648
-628000 ekin = 0.322940275279362 | erot = 0.378706350960167 | epot = -15.3191606612317 | etot = -14.6175140349922
-629000 ekin = 0.33714704369846 | erot = 0.371025698974889 | epot = -15.3256867776917 | etot = -14.6175140350184
-630000 ekin = 0.351051052995026 | erot = 0.362066500827023 | epot = -15.3306315888619 | etot = -14.6175140350398
-631000 ekin = 0.364060148818982 | erot = 0.352070586246042 | epot = -15.3336447701184 | etot = -14.6175140350534
-632000 ekin = 0.375621025661451 | erot = 0.341366514681197 | epot = -15.3345015753989 | etot = -14.6175140350562
-633000 ekin = 0.385258541224348 | erot = 0.330372092305628 | epot = -15.3331446685766 | etot = -14.6175140350467
-634000 ekin = 0.392607865616114 | erot = 0.319588956493675 | epot = -15.3297108571339 | etot = -14.6175140350242
-635000 ekin = 0.397436097277863 | erot = 0.309588318033291 | epot = -15.3245384503008 | etot = -14.6175140349896
-636000 ekin = 0.399651602684384 | erot = 0.300988094378239 | epot = -15.3181537320078 | etot = -14.6175140349452
-637000 ekin = 0.399301141332031 | erot = 0.294422893568743 | epot = -15.3112380697947 | etot = -14.6175140348939
-638000 ekin = 0.396556439146212 | erot = 0.290509369489303 | epot = -15.3045798434751 | etot = -14.6175140348396
-639000 ekin = 0.391692975512742 | erot = 0.289810143796987 | epot = -15.2990171540957 | etot = -14.617514034786
-640000 ekin = 0.385064212932884 | erot = 0.292799653113167 | epot = -15.2953779007829 | etot = -14.6175140347368
-641000 ekin = 0.377074355550043 | erot = 0.299834934662484 | epot = -15.2944233249075 | etot = -14.617514034695
-642000 ekin = 0.36815213396031 | erot = 0.311133625025692 | epot = -15.296799793649 | etot = -14.617514034663
-643000 ekin = 0.358727298273998 | erot = 0.326760494743229 | epot = -15.3030018276596 | etot = -14.6175140346424
-644000 ekin = 0.34921067024251 | erot = 0.346622862553685 | epot = -15.31334756743 | etot = -14.6175140346338
-645000 ekin = 0.339977915474048 | erot = 0.37047437627955 | epot = -15.3279663263911 | etot = -14.6175140346375
-646000 ekin = 0.331356734048622 | erot = 0.397926004728971 | epot = -15.3467967734305 | etot = -14.6175140346529
-647000 ekin = 0.323616951061544 | erot = 0.428462692621732 | epot = -15.3695936783625 | etot = -14.6175140346793
-648000 ekin = 0.316962984679468 | erot = 0.461463981263932 | epot = -15.395941000659 | etot = -14.6175140347156
-649000 ekin = 0.311528303721688 | erot = 0.496226945506027 | epot = -15.4252692839881 | etot = -14.6175140347604
-650000 ekin = 0.307371814502165 | erot = 0.531990113311448 | epot = -15.4568759626262 | etot = -14.6175140348126
-651000 ekin = 0.304476169211829 | erot = 0.567957247023059 | epot = -15.4899474511054 | etot = -14.6175140348705
-652000 ekin = 0.302748327843535 | erot = 0.60332035253876 | epot = -15.5235827153148 | etot = -14.6175140349325
-653000 ekin = 0.302022769690184 | erot = 0.637281675063402 | epot = -15.5568184797505 | etot = -14.6175140349969
-654000 ekin = 0.302067723594906 | erot = 0.669074745115681 | epot = -15.5886565037724 | etot = -14.6175140350619
-655000 ekin = 0.302594671775626 | erot = 0.697984728109799 | epot = -15.6180934350106 | etot = -14.6175140351251
-656000 ekin = 0.303271161274583 | erot = 0.723368330431512 | epot = -15.6441535268905 | etot = -14.6175140351844
-657000 ekin = 0.303736663271753 | erot = 0.744673311811916 | epot = -15.665924010321 | etot = -14.6175140352373
-658000 ekin = 0.303620889263351 | erot = 0.761457272709908 | epot = -15.6825921972546 | etot = -14.6175140352814
-659000 ekin = 0.302563666908925 | erot = 0.773404945480632 | epot = -15.6934826477037 | etot = -14.6175140353142
-660000 ekin = 0.300235395695972 | erot = 0.780343280385513 | epot = -15.6980927114155 | etot = -14.617514035334
-661000 ekin = 0.296355710532695 | erot = 0.782250083092907 | epot = -15.6961198289653 | etot = -14.6175140353397
-662000 ekin = 0.290710478297866 | erot = 0.779257959177568 | epot = -15.6874824728056 | etot = -14.6175140353302
-663000 ekin = 0.283165147464187 | erot = 0.771650651991695 | epot = -15.6723298347619 | etot = -14.6175140353061
-664000 ekin = 0.27367342717685 | erot = 0.759850562456021 | epot = -15.6510380249011 | etot = -14.6175140352683
-665000 ekin = 0.262280913452634 | erot = 0.744397727319339 | epot = -15.6241926759908 | etot = -14.6175140352189
-666000 ekin = 0.249123647022579 | erot = 0.725921231745118 | epot = -15.5925589139283 | etot = -14.6175140351606
-667000 ekin = 0.234422061210101 | erot = 0.705104954965606 | epot = -15.5570410512721 | etot = -14.6175140350964
-668000 ekin = 0.21847115836915 | erot = 0.682650243125486 | epot = -15.5186354365242 | etot = -14.6175140350295
-669000 ekin = 0.201627981911564 | erot = 0.659238455807376 | epot = -15.4783804726821 | etot = -14.6175140349631
-670000 ekin = 0.184297501938707 | erot = 0.635496303881828 | epot = -15.4373078407206 | etot = -14.6175140349
-671000 ekin = 0.166917915804601 | erot = 0.611966525749056 | epot = -15.3963984763962 | etot = -14.6175140348426
-672000 ekin = 0.14994612067378 | erot = 0.589085832362602 | epot = -15.3565459878289 | etot = -14.6175140347925
-673000 ekin = 0.133843801904186 | erot = 0.567171306813788 | epot = -15.3185291434687 | etot = -14.6175140347508
-674000 ekin = 0.11906426267423 | erot = 0.546415679822096 | epot = -15.2829939772144 | etot = -14.6175140347181
-675000 ekin = 0.106039855016816 | erot = 0.526891195483755 | epot = -15.250445085195 | etot = -14.6175140346944
-676000 ekin = 0.0951697078772152 | erot = 0.50856117567973 | epot = -15.2212449182362 | etot = -14.6175140346792
-677000 ekin = 0.0868074519861288 | erot = 0.491297978911212 | epot = -15.1956194655695 | etot = -14.6175140346721
-678000 ekin = 0.0812485969713333 | erot = 0.474905301100386 | epot = -15.1736679327439 | etot = -14.6175140346722
-679000 ekin = 0.0787177619801802 | erot = 0.459143233465912 | epot = -15.1553750301247 | etot = -14.6175140346786
-680000 ekin = 0.0793562024651087 | erot = 0.443753980650389 | epot = -15.1406242178062 | etot = -14.6175140346907
-681000 ekin = 0.0832104900793269 | erot = 0.428486254342735 | epot = -15.1292107791297 | etot = -14.6175140347077
-682000 ekin = 0.0902236865228919 | erot = 0.413116880934118 | epot = -15.1208546021858 | etot = -14.6175140347288
-683000 ekin = 0.100230543462796 | erot = 0.397468585265044 | epot = -15.115213163481 | etot = -14.6175140347532
-684000 ekin = 0.112958164259237 | erot = 0.381423459019101 | epot = -15.1118956580582 | etot = -14.6175140347798
-685000 ekin = 0.128033094046463 | erot = 0.364932120277628 | epot = -15.1104792491316 | etot = -14.6175140348076
-686000 ekin = 0.144995008361833 | erot = 0.348018922992772 | epot = -15.1105279661896 | etot = -14.617514034835
-687000 ekin = 0.163316207854889 | erot = 0.330783730220943 | epot = -15.1116139729365 | etot = -14.6175140348607
-688000 ekin = 0.182425234215544 | erot = 0.313400732953569 | epot = -15.1133400020522 | etot = -14.617514034883
-689000 ekin = 0.201732335852432 | erot = 0.296114640200949 | epot = -15.1153610109544 | etot = -14.617514034901
-690000 ekin = 0.220654383890869 | erot = 0.279234374239734 | epot = -15.1174027930442 | etot = -14.6175140349136
-691000 ekin = 0.238637189924115 | erot = 0.263124260135964 | epot = -15.1192754849805 | etot = -14.6175140349204
-692000 ekin = 0.255173895595901 | erot = 0.248192653896393 | epot = -15.1208805844139 | etot = -14.6175140349216
-693000 ekin = 0.269818995117429 | erot = 0.234878024007872 | epot = -15.1222110540427 | etot = -14.6175140349174
-694000 ekin = 0.282198402188447 | erot = 0.223632668705063 | epot = -15.1233451058023 | etot = -14.6175140349088
-695000 ekin = 0.292016609392549 | erot = 0.214904477347542 | epot = -15.1244351216368 | etot = -14.6175140348967
-696000 ekin = 0.299062308190453 | erot = 0.20911738294645 | epot = -15.1256937260189 | etot = -14.617514034882
-697000 ekin = 0.303213809971544 | erot = 0.206651361566997 | epot = -15.1273792064042 | etot = -14.6175140348657
-698000 ekin = 0.304445256191692 | erot = 0.207822979228434 | epot = -15.1297822702684 | etot = -14.6175140348483
-699000 ekin = 0.302833983904582 | erot = 0.212867544423939 | epot = -15.1332155631589 | etot = -14.6175140348303
-700000 ekin = 0.298568596343111 | erot = 0.221923881122147 | epot = -15.1380065122769 | etot = -14.6175140348117
-701000 ekin = 0.291956369738205 | erot = 0.235022588975841 | epot = -15.1444929935063 | etot = -14.6175140347923
-702000 ekin = 0.283427734153978 | erot = 0.252078414120717 | epot = -15.1530201830472 | etot = -14.6175140347725
-703000 ekin = 0.273534855577064 | erot = 0.272887068860867 | epot = -15.1639359591906 | etot = -14.6175140347527
-704000 ekin = 0.262941046164713 | erot = 0.297126498876207 | epot = -15.1775815797745 | etot = -14.6175140347336
-705000 ekin = 0.252398060444981 | erot = 0.324362359960446 | epot = -15.1942744551226 | etot = -14.6175140347171
-706000 ekin = 0.242709489752792 | erot = 0.354057349893809 | epot = -15.2142808743523 | etot = -14.6175140347057
-707000 ekin = 0.23468046525942 | erot = 0.385584073394808 | epot = -15.2377785733565 | etot = -14.6175140347022
-708000 ekin = 0.229056562326963 | erot = 0.418241319395649 | epot = -15.2648119164325 | etot = -14.6175140347099
-709000 ekin = 0.226457657534039 | erot = 0.451273895784603 | epot = -15.2952455880501 | etot = -14.6175140347315
-710000 ekin = 0.227314828596025 | erot = 0.483896330832019 | epot = -15.3287251941967 | etot = -14.6175140347686
-711000 ekin = 0.231819479497738 | erot = 0.515320742172354 | epot = -15.3646542564915 | etot = -14.6175140348214
-712000 ekin = 0.239893150549438 | erot = 0.544788749313879 | epot = -15.4021959347513 | etot = -14.617514034888
-713000 ekin = 0.251183758823603 | erot = 0.571606341189959 | epot = -15.4403041349781 | etot = -14.6175140349645
-714000 ekin = 0.265090036185668 | erot = 0.595179886373849 | epot = -15.4777839576047 | etot = -14.6175140350452
-715000 ekin = 0.28081130696852 | erot = 0.615050345045233 | epot = -15.5133756871375 | etot = -14.6175140351237
-716000 ekin = 0.297415784950189 | erot = 0.630922165704455 | epot = -15.5458519858483 | etot = -14.6175140351937
-717000 ekin = 0.313918116237523 | erot = 0.642683345317396 | epot = -15.5741154968043 | etot = -14.6175140352494
-718000 ekin = 0.329356373326552 | erot = 0.650413757300739 | epot = -15.5972841659139 | etot = -14.6175140352866
-719000 ekin = 0.342860093483745 | erot = 0.654380316354885 | epot = -15.6147544451418 | etot = -14.6175140353032
-720000 ekin = 0.353703497402202 | erot = 0.655019233384843 | epot = -15.6262367660857 | etot = -14.6175140352986
-721000 ekin = 0.361340844904886 | erot = 0.65290643149649 | epot = -15.6317613116759 | etot = -14.6175140352745
-722000 ekin = 0.365423978940517 | erot = 0.648719378781022 | epot = -15.6316573929551 | etot = -14.6175140352336
-723000 ekin = 0.365803989071178 | erot = 0.643193727890515 | epot = -15.6265117521415 | etot = -14.6175140351798
-724000 ekin = 0.362520178744139 | erot = 0.637078359573047 | epot = -15.6171125734343 | etot = -14.6175140351171
-725000 ekin = 0.355779938479173 | erot = 0.631092082280536 | epot = -15.6043860558098 | etot = -14.6175140350501
-726000 ekin = 0.345932952940639 | erot = 0.625884613514309 | epot = -15.5893316014374 | etot = -14.6175140349825
-727000 ekin = 0.333442641404524 | erot = 0.622003743386552 | epot = -15.5729604197091 | etot = -14.617514034918
-728000 ekin = 0.318857050496168 | erot = 0.619869891938089 | epot = -15.5562409772939 | etot = -14.6175140348596
-729000 ekin = 0.302780724956394 | erot = 0.619758691690499 | epot = -15.5400534514564 | etot = -14.6175140348095
-730000 ekin = 0.285848455040455 | erot = 0.621791770571174 | epot = -15.5251542603809 | etot = -14.6175140347692
-731000 ekin = 0.26870127220445 | erot = 0.625935552812111 | epot = -15.5121508597563 | etot = -14.6175140347397
-732000 ekin = 0.251964649663605 | erot = 0.632007594592718 | epot = -15.5014862789777 | etot = -14.6175140347214
-733000 ekin = 0.23622856949642 | erot = 0.639689689353724 | epot = -15.4934322935641 | etot = -14.617514034714
-734000 ekin = 0.22202896074664 | erot = 0.648546698715862 | epot = -15.4880896941799 | etot = -14.6175140347174
-735000 ekin = 0.209830023527923 | erot = 0.658049804518407 | epot = -15.4853938627768 | etot = -14.6175140347305
-736000 ekin = 0.200007166761325 | erot = 0.667602683400252 | epot = -15.4851238849144 | etot = -14.6175140347528
-737000 ekin = 0.192830719625369 | erot = 0.676569044421863 | epot = -15.4869137988308 | etot = -14.6175140347836
-738000 ekin = 0.188451200585979 | erot = 0.684300102138454 | epot = -15.4902653375465 | etot = -14.617514034822
-739000 ekin = 0.186887639937102 | erot = 0.690160900652221 | epot = -15.4945625754563 | etot = -14.617514034867
-740000 ekin = 0.188021068410999 | erot = 0.693554915035455 | epot = -15.4990900183636 | etot = -14.6175140349171
-741000 ekin = 0.191595568995565 | erot = 0.69394692273094 | epot = -15.5030565266968 | etot = -14.6175140349703
-742000 ekin = 0.197228843628675 | erot = 0.690884208638915 | epot = -15.5056270872918 | etot = -14.6175140350242
-743000 ekin = 0.204433503637947 | erot = 0.684016821527801 | epot = -15.5059643602412 | etot = -14.6175140350754
-744000 ekin = 0.212648433381768 | erot = 0.673116668202712 | epot = -15.503279136705 | etot = -14.6175140351205
-745000 ekin = 0.221277722248209 | erot = 0.658094727365056 | epot = -15.4968864847687 | etot = -14.6175140351555
-746000 ekin = 0.229733012317386 | erot = 0.639014583780922 | epot = -15.4862616312757 | etot = -14.6175140351773
-747000 ekin = 0.237474044144066 | erot = 0.616100096672262 | epot = -15.4710881760001 | etot = -14.6175140351838
-748000 ekin = 0.24404226676242 | erot = 0.589734872786629 | epot = -15.451291174723 | etot = -14.617514035174
-749000 ekin = 0.249083597952536 | erot = 0.56045151840253 | epot = -15.4270491515038 | etot = -14.6175140351487
-750000 ekin = 0.252358330146342 | erot = 0.528910066810434 | epot = -15.3987824320668 | etot = -14.61751403511
-751000 ekin = 0.253738423480739 | erot = 0.495866496253741 | epot = -15.3671189547961 | etot = -14.6175140350616
-752000 ekin = 0.253194394014706 | erot = 0.462133785332398 | epot = -15.3328422143544 | etot = -14.6175140350073
-753000 ekin = 0.250775308154742 | erot = 0.428539072349833 | epot = -15.2968284154563 | etot = -14.6175140349517
-754000 ekin = 0.246585878545906 | erot = 0.39588096457829 | epot = -15.2599808780228 | etot = -14.6175140348986
-755000 ekin = 0.240764398112206 | erot = 0.364890850085353 | epot = -15.2231692830488 | etot = -14.6175140348513
-756000 ekin = 0.233464471042429 | erot = 0.336201330030534 | epot = -15.1871798358847 | etot = -14.6175140348117
-757000 ekin = 0.224842467157488 | erot = 0.310323830730611 | epot = -15.1526803326693 | etot = -14.6175140347812
-758000 ekin = 0.215051562420665 | erot = 0.28763629395336 | epot = -15.1202018911339 | etot = -14.6175140347598
-759000 ekin = 0.204242275875669 | erot = 0.268380753510823 | epot = -15.0901370641329 | etot = -14.6175140347464
-760000 ekin = 0.192568636065047 | erot = 0.252669695564096 | epot = -15.0627523663687 | etot = -14.6175140347396
-761000 ekin = 0.180198520175642 | erot = 0.240499428913165 | epot = -15.0382119838259 | etot = -14.6175140347371
-762000 ekin = 0.167326299029133 | erot = 0.231768292969525 | epot = -15.0166086267356 | etot = -14.6175140347369
-763000 ekin = 0.154185685902082 | erot = 0.226297425418103 | epot = -14.9979971460569 | etot = -14.6175140347367
-764000 ekin = 0.141060632749181 | erot = 0.223852003350681 | epot = -14.9824266708346 | etot = -14.6175140347347
-765000 ekin = 0.12829225229713 | erot = 0.224161332820225 | epot = -14.9699676198472 | etot = -14.6175140347299
-766000 ekin = 0.116280064488657 | erot = 0.226936813025332 | epot = -14.9607309122353 | etot = -14.6175140347213
-767000 ekin = 0.105476340627603 | erot = 0.231887507272391 | epot = -14.9548778826093 | etot = -14.6175140347093
-768000 ekin = 0.0963728909465996 | erot = 0.238733641346968 | epot = -14.9526205669878 | etot = -14.6175140346942
-769000 ekin = 0.0894802427438036 | erot = 0.2472186554107 | epot = -14.9542129328318 | etot = -14.6175140346773
-770000 ekin = 0.08529973610986 | erot = 0.2571203536096 | epot = -14.9599341243793 | etot = -14.6175140346598
-771000 ekin = 0.0842896183574619 | erot = 0.268261228609979 | epot = -14.9700648816111 | etot = -14.6175140346437
-772000 ekin = 0.0868267987479274 | erot = 0.280517313420821 | epot = -14.9848581468 | etot = -14.6175140346312
-773000 ekin = 0.0931666172479489 | erot = 0.293824162660612 | epot = -15.0045048145333 | etot = -14.6175140346247
-774000 ekin = 0.10340384382629 | erot = 0.308178073397322 | epot = -15.0290959518504 | etot = -14.6175140346268
-775000 ekin = 0.117439110045037 | erot = 0.323630675217712 | epot = -15.0585838199026 | etot = -14.6175140346399
-776000 ekin = 0.134955835364906 | erot = 0.340275613675123 | epot = -15.092745483706 | etot = -14.617514034666
-777000 ekin = 0.155413263634573 | erot = 0.35822784274539 | epot = -15.1311551410861 | etot = -14.6175140347062
-778000 ekin = 0.178060391220184 | erot = 0.377596905888857 | epot = -15.173171331869 | etot = -14.6175140347599
-779000 ekin = 0.201973803863688 | erot = 0.398457850157365 | epot = -15.2179456888462 | etot = -14.6175140348252
-780000 ekin = 0.226119091212137 | erot = 0.420824480237588 | epot = -15.2644576063475 | etot = -14.6175140348978
-781000 ekin = 0.249431156624394 | erot = 0.44462958531423 | epot = -15.311574776911 | etot = -14.6175140349724
-782000 ekin = 0.270904470267411 | erot = 0.469715692367093 | epot = -15.3581341976773 | etot = -14.6175140350428
-783000 ekin = 0.28968127378142 | erot = 0.495837747640981 | epot = -15.4030330565254 | etot = -14.617514035103
-784000 ekin = 0.305125009984979 | erot = 0.522676532161812 | epot = -15.4453155772949 | etot = -14.6175140351481
-785000 ekin = 0.316868262921746 | erot = 0.549859353707455 | epot = -15.4842416518048 | etot = -14.6175140351756
-786000 ekin = 0.324828845887884 | erot = 0.576983310023367 | epot = -15.5193261910961 | etot = -14.6175140351849
-787000 ekin = 0.329193233878375 | erot = 0.603636505802115 | epot = -15.5503437748585 | etot = -14.617514035178
-788000 ekin = 0.330371864851512 | erot = 0.62941387556452 | epot = -15.5772997755748 | etot = -14.6175140351588
-789000 ekin = 0.328934711355232 | erot = 0.653926193133343 | epot = -15.6003749396208 | etot = -14.6175140351322
-790000 ekin = 0.325537319473875 | erot = 0.676802790007464 | epot = -15.6198541445849 | etot = -14.6175140351035
-791000 ekin = 0.32084726793388 | erot = 0.697689943212792 | epot = -15.6360512462243 | etot = -14.6175140350777
-792000 ekin = 0.315479253540088 | erot = 0.716247584425374 | epot = -15.6492408730235 | etot = -14.6175140350581
-793000 ekin = 0.309944490983019 | erot = 0.732146955923502 | epot = -15.6596054819539 | etot = -14.6175140350473
-794000 ekin = 0.304617480926299 | erot = 0.745071299200878 | epot = -15.6672028151732 | etot = -14.617514035046
-795000 ekin = 0.299720880977559 | erot = 0.754720862086029 | epot = -15.6719557781173 | etot = -14.6175140350537
-796000 ekin = 0.295327396181303 | erot = 0.76082265878866 | epot = -15.6736640900384 | etot = -14.6175140350684
-797000 ekin = 0.29137629685275 | erot = 0.763144639346192 | epot = -15.6720349712861 | etot = -14.6175140350872
-798000 ekin = 0.287701294704656 | erot = 0.761513269132569 | epot = -15.6667285989435 | etot = -14.6175140351063
-799000 ekin = 0.284065979572991 | erot = 0.755832991337627 | epot = -15.6574130060325 | etot = -14.6175140351218
-800000 ekin = 0.2802027906322 | erot = 0.746105645864821 | epot = -15.6438224716273 | etot = -14.6175140351303
-801000 ekin = 0.275851560112955 | erot = 0.732447665813925 | epot = -15.6258132610552 | etot = -14.6175140351283
-802000 ekin = 0.270794034433638 | erot = 0.715102809073011 | epot = -15.6034108786203 | etot = -14.6175140351136
-803000 ekin = 0.264881442636258 | erot = 0.694448356026044 | epot = -15.5768438337475 | etot = -14.6175140350852
-804000 ekin = 0.258053167890663 | erot = 0.670993199746617 | epot = -15.5465604026803 | etot = -14.617514035043
-805000 ekin = 0.250345604727835 | erot = 0.645366941436453 | epot = -15.5132265811527 | etot = -14.6175140349884
-806000 ekin = 0.241890533711289 | erot = 0.618299214643985 | epot = -15.477703783279 | etot = -14.6175140349237
-807000 ekin = 0.232905655206452 | erot = 0.590591287735814 | epot = -15.4410109777946 | etot = -14.6175140348523
-808000 ekin = 0.223678061732375 | erot = 0.563080896687659 | epot = -15.404272993198 | etot = -14.617514034778
-809000 ekin = 0.21454303522996 | erot = 0.536602758841135 | epot = -15.3686598287762 | etot = -14.6175140347051
-810000 ekin = 0.205860488312556 | erot = 0.511947500022913 | epot = -15.3353220229731 | etot = -14.6175140346377
-811000 ekin = 0.197991117805052 | erot = 0.489821758277054 | epot = -15.3053269106615 | etot = -14.6175140345794
-812000 ekin = 0.191273941670663 | erot = 0.470812030933229 | epot = -15.2796000071375 | etot = -14.6175140345336
-813000 ekin = 0.18600640436924 | erot = 0.45535445106164 | epot = -15.2588748899336 | etot = -14.6175140345027
-814000 ekin = 0.182427753711751 | erot = 0.443712201373144 | epot = -15.2436539895734 | etot = -14.6175140344885
-815000 ekin = 0.180705986334949 | erot = 0.435961774090769 | epot = -15.2341817949177 | etot = -14.6175140344919
-816000 ekin = 0.180928373605182 | erot = 0.431988814112557 | epot = -15.2304312222307 | etot = -14.6175140345129
-817000 ekin = 0.183095431234026 | erot = 0.431493858262996 | epot = -15.2321033240478 | etot = -14.6175140345508
-818000 ekin = 0.187118173911453 | erot = 0.434007895069015 | epot = -15.2386401035843 | etot = -14.6175140346039
-819000 ekin = 0.192818568053509 | erot = 0.438917286806428 | epot = -15.2492498895297 | etot = -14.6175140346697
-820000 ekin = 0.199933211815025 | erot = 0.445497181488113 | epot = -15.2629444280486 | etot = -14.6175140347454
-821000 ekin = 0.20812037408232 | erot = 0.452952069483673 | epot = -15.2785864783934 | etot = -14.6175140348274
-822000 ekin = 0.216970558498732 | erot = 0.460461605795622 | epot = -15.2949461992058 | etot = -14.6175140349114
-823000 ekin = 0.226020685629658 | erot = 0.467229260922841 | epot = -15.3107639815457 | etot = -14.6175140349932
-824000 ekin = 0.234771793852156 | erot = 0.472530858216735 | epot = -15.3248166871376 | etot = -14.6175140350687
-825000 ekin = 0.242709867662636 | erot = 0.475759712130497 | epot = -15.3359836149267 | etot = -14.6175140351335
-826000 ekin = 0.249329060858576 | erot = 0.476465014357267 | epot = -15.3433081104001 | etot = -14.6175140351843
-827000 ekin = 0.254156259486422 | erot = 0.474380409602728 | epot = -15.3460507043074 | etot = -14.6175140352182
-828000 ekin = 0.256775693171427 | erot = 0.469440383344433 | epot = -15.3437301117495 | etot = -14.6175140352336
-829000 ekin = 0.25685220121729 | erot = 0.46178309210189 | epot = -15.336149328549 | etot = -14.6175140352298
-830000 ekin = 0.254151805817293 | erot = 0.45173946704091 | epot = -15.3234053080654 | etot = -14.6175140352072
-831000 ekin = 0.248558416434232 | erot = 0.439809632306185 | epot = -15.3058820839078 | etot = -14.6175140351674
-832000 ekin = 0.240085737091458 | erot = 0.426628719075598 | epot = -15.2842284912796 | etot = -14.6175140351126
-833000 ekin = 0.228883712687993 | erot = 0.41292489062373 | epot = -15.2593226383575 | etot = -14.6175140350458
-834000 ekin = 0.21523908268204 | erot = 0.399472764055511 | epot = -15.232225881708 | etot = -14.6175140349705
-835000 ekin = 0.19956978729475 | erot = 0.38704544051902 | epot = -15.2041292627042 | etot = -14.6175140348904
-836000 ekin = 0.182413100763752 | erot = 0.376368114580287 | epot = -15.1762952501534 | etot = -14.6175140348094
-837000 ekin = 0.164407483062593 | erot = 0.368075825930974 | epot = -15.149997343725 | etot = -14.6175140347314
-838000 ekin = 0.146268295773265 | erot = 0.362677435797434 | epot = -15.1264597662307 | etot = -14.61751403466
-839000 ekin = 0.128757768426159 | erot = 0.360527421580297 | epot = -15.1067992246053 | etot = -14.6175140345988
-840000 ekin = 0.112649960717713 | erot = 0.361806618656372 | epot = -15.0919706139248 | etot = -14.6175140345507
-841000 ekin = 0.0986919456674347 | erot = 0.366512603929372 | epot = -15.0827185841153 | etot = -14.6175140345185
-842000 ekin = 0.0875630029231966 | erot = 0.374460003556287 | epot = -15.0795370409836 | etot = -14.6175140345041
-843000 ekin = 0.0798341847684494 | erot = 0.385290606533481 | epot = -15.0826388258105 | etot = -14.6175140345086
-844000 ekin = 0.0759310929906315 | erot = 0.3984927697305 | epot = -15.0919378972533 | etot = -14.6175140345322
-845000 ekin = 0.0761029610203411 | erot = 0.413429207169668 | epot = -15.1070462027641 | etot = -14.6175140345741
-846000 ekin = 0.0804010613291213 | erot = 0.429371869323703 | epot = -15.1272869652854 | etot = -14.6175140346325
-847000 ekin = 0.0886689809242991 | erot = 0.44554224199926 | epot = -15.151725257628 | etot = -14.6175140347044
-848000 ekin = 0.100546421460098 | erot = 0.461155038712865 | epot = -15.1792154949586 | etot = -14.6175140347856
-849000 ekin = 0.11548696001125 | erot = 0.4754629453529 | epot = -15.2084639402357 | etot = -14.6175140348715
-850000 ekin = 0.132788806696176 | erot = 0.487799837753922 | epot = -15.2381026794072 | etot = -14.6175140349571
-851000 ekin = 0.151636227786878 | erot = 0.497619785577613 | epot = -15.2667700484016 | etot = -14.6175140350371
-852000 ekin = 0.171148194576695 | erot = 0.50452924262839 | epot = -15.2931914723117 | etot = -14.6175140351066
-853000 ekin = 0.190430159396249 | erot = 0.50831015746194 | epot = -15.3162543520199 | etot = -14.6175140351617
-854000 ekin = 0.208624756900102 | erot = 0.508932337651427 | epot = -15.3350711297508 | etot = -14.6175140351993
-855000 ekin = 0.224957674812677 | erot = 0.506554231539623 | epot = -15.3490259415701 | etot = -14.6175140352178
-856000 ekin = 0.238775816539417 | erot = 0.501512259960098 | epot = -15.3578021117162 | etot = -14.6175140352166
-857000 ekin = 0.249575992234296 | erot = 0.494299801981519 | epot = -15.3613898294125 | etot = -14.6175140351967
-858000 ekin = 0.25702350207401 | erot = 0.485537766821524 | epot = -15.3600753040553 | etot = -14.6175140351598
-859000 ekin = 0.260960921285819 | erot = 0.475939247615288 | epot = -15.3544142040096 | etot = -14.6175140351085
-860000 ekin = 0.261408037072455 | erot = 0.466270984603919 | epot = -15.3451930567221 | etot = -14.6175140350458
-861000 ekin = 0.258554187538387 | erot = 0.457314264402285 | epot = -15.3333824869156 | etot = -14.6175140349749
-862000 ekin = 0.252744258033177 | erot = 0.449827506885211 | epot = -15.3200857998177 | etot = -14.6175140348993
-863000 ekin = 0.24445941779672 | erot = 0.444512141833 | epot = -15.3064855944522 | etot = -14.6175140348224
-864000 ekin = 0.234293368840396 | erot = 0.441983030938497 | epot = -15.2937904345264 | etot = -14.6175140347475
-865000 ekin = 0.222924696624307 | erot = 0.442744308393614 | epot = -15.2831830396955 | etot = -14.6175140346775
-866000 ekin = 0.211086026109529 | erot = 0.447169652379615 | epot = -15.2757697131049 | etot = -14.6175140346158
-867000 ekin = 0.199530465893234 | erot = 0.455487658922665 | epot = -15.2725321593806 | etot = -14.6175140345647
-868000 ekin = 0.188996288427726 | erot = 0.467771811642194 | epot = -15.274282134597 | etot = -14.6175140345271
-869000 ekin = 0.180171161859857 | erot = 0.483934855625369 | epot = -15.2816200519904 | etot = -14.6175140345052
-870000 ekin = 0.173657413869096 | erot = 0.503727420428206 | epot = -15.2948988687979 | etot = -14.6175140345006
-871000 ekin = 0.169940429082833 | erot = 0.526741193130623 | epot = -15.3141956567281 | etot = -14.6175140345146
-872000 ekin = 0.169362274179232 | erot = 0.552417088944611 | epot = -15.3392933976713 | etot = -14.6175140345475
-873000 ekin = 0.172102391202427 | erot = 0.580058846013093 | epot = -15.3696752718142 | etot = -14.6175140345987
-874000 ekin = 0.178167002902688 | erot = 0.608852557306719 | epot = -15.404533594876 | etot = -14.6175140346666
-875000 ekin = 0.187388233891592 | erot = 0.637892396629009 | epot = -15.4427946652693 | etot = -14.6175140347487
-876000 ekin = 0.199433181368184 | erot = 0.666212376944545 | epot = -15.4831595931543 | etot = -14.6175140348416
-877000 ekin = 0.213822249051427 | erot = 0.692823325237341 | epot = -15.5241596092295 | etot = -14.6175140349408
-878000 ekin = 0.229955728386756 | erot = 0.716754212644264 | epot = -15.5642239760726 | etot = -14.6175140350416
-879000 ekin = 0.24714610464567 | erot = 0.737095186134359 | epot = -15.601755325919 | etot = -14.617514035139
-880000 ekin = 0.26465379700288 | erot = 0.753040153405439 | epot = -15.6352079856366 | etot = -14.6175140352283
-881000 ekin = 0.281723784261826 | erot = 0.763926241590759 | epot = -15.6631640611576 | etot = -14.617514035305
-882000 ekin = 0.297620641607206 | erot = 0.769267373447322 | epot = -15.6844020504202 | etot = -14.6175140353657
-883000 ekin = 0.311659967166528 | erot = 0.768779581882121 | epot = -15.6979535844563 | etot = -14.6175140354077
-884000 ekin = 0.323234773768187 | erot = 0.762396270683934 | epot = -15.7031450798816 | etot = -14.6175140354295
-885000 ekin = 0.331836099625414 | erot = 0.750272396067172 | epot = -15.6996225311231 | etot = -14.6175140354306
-886000 ekin = 0.33706775156411 | erot = 0.732777385265372 | epot = -15.6873591722412 | etot = -14.6175140354117
-887000 ekin = 0.338655649766352 | erot = 0.710477420749861 | epot = -15.6666471058904 | etot = -14.6175140353742
-888000 ekin = 0.336452632420901 | erot = 0.6841084171557 | epot = -15.6380750848969 | etot = -14.6175140353203
-889000 ekin = 0.330439768515659 | erot = 0.654541548239618 | epot = -15.6024953520081 | etot = -14.6175140352528
-890000 ekin = 0.320725208484789 | erot = 0.622743520026649 | epot = -15.5609827636858 | etot = -14.6175140351743
-891000 ekin = 0.307541386208951 | erot = 0.589733936087058 | epot = -15.5147893573841 | etot = -14.6175140350881
-892000 ekin = 0.291240998129697 | erot = 0.556542080397536 | epot = -15.4652971135242 | etot = -14.6175140349969
-893000 ekin = 0.272291667891157 | erot = 0.524165278720401 | epot = -15.4139709815154 | etot = -14.6175140349038
-894000 ekin = 0.251268620703245 | erot = 0.493530718297354 | epot = -15.3623133738117 | etot = -14.6175140348111
-895000 ekin = 0.228844131843401 | erot = 0.465462234286291 | epot = -15.3118204008511 | etot = -14.6175140347214
-896000 ekin = 0.205772103521686 | erot = 0.440653137307012 | epot = -15.2639392754662 | etot = -14.6175140346375
-897000 ekin = 0.182866017802818 | erot = 0.41964569375824 | epot = -15.2200257461228 | etot = -14.6175140345617
-898000 ekin = 0.160968870008375 | erot = 0.402817425242945 | epot = -15.1813003297484 | etot = -14.6175140344971
-899000 ekin = 0.140914625128323 | erot = 0.390374024163074 | epot = -15.1488026837378 | etot = -14.6175140344464
-900000 ekin = 0.123482269337613 | erot = 0.382348451689397 | epot = -15.1233447554396 | etot = -14.6175140344126
-901000 ekin = 0.109345484385286 | erot = 0.378605737554656 | epot = -15.1054652563382 | etot = -14.6175140343982
-902000 ekin = 0.0990229789071331 | erot = 0.378853140166514 | epot = -15.0953901534789 | etot = -14.6175140344052
-903000 ekin = 0.0928360184568331 | erot = 0.382655585826067 | epot = -15.0930056387171 | etot = -14.6175140344342
-904000 ekin = 0.090880112388556 | erot = 0.389456554773916 | epot = -15.0978507016463 | etot = -14.6175140344839
-905000 ekin = 0.0930167096532645 | erot = 0.398604648850404 | epot = -15.1091353930552 | etot = -14.6175140345515
-906000 ekin = 0.0988880708470082 | erot = 0.409385812369539 | epot = -15.125787917849 | etot = -14.6175140346324
-907000 ekin = 0.107954659148151 | erot = 0.421060528764331 | epot = -15.1465292226329 | etot = -14.6175140347204
-908000 ekin = 0.119550305155103 | erot = 0.432904367174592 | epot = -15.1699687071382 | etot = -14.6175140348085
-909000 ekin = 0.132947118364974 | erot = 0.444249232158161 | epot = -15.1947103854133 | etot = -14.6175140348901
-910000 ekin = 0.147420543333974 | erot = 0.454521879656246 | epot = -15.2194564579498 | etot = -14.6175140349596
-911000 ekin = 0.1623055063097 | erot = 0.463275978358893 | epot = -15.2430955196813 | etot = -14.6175140350127
-912000 ekin = 0.177037050913212 | erot = 0.470214361754332 | epot = -15.2647654477151 | etot = -14.6175140350476
-913000 ekin = 0.191172462463397 | erot = 0.475199092565833 | epot = -15.2838855900934 | etot = -14.6175140350642
-914000 ekin = 0.204395616840769 | erot = 0.478248345047336 | epot = -15.3001579969523 | etot = -14.6175140350642
-915000 ekin = 0.216507238695221 | erot = 0.479520616571487 | epot = -15.3135418903175 | etot = -14.6175140350508
-916000 ekin = 0.22740635239901 | erot = 0.479288139235317 | epot = -15.3242085266619 | etot = -14.6175140350275
-917000 ekin = 0.237068358847904 | erot = 0.47790239272228 | epot = -15.3324847865685 | etot = -14.6175140349984
-918000 ekin = 0.245524170398601 | erot = 0.475755244751353 | epot = -15.3387934501169 | etot = -14.6175140349669
-919000 ekin = 0.252843202023208 | erot = 0.473239468154888 | epot = -15.3435967051145 | etot = -14.6175140349364
-920000 ekin = 0.259121284814425 | erot = 0.470712244289296 | epot = -15.3473475640128 | etot = -14.6175140349091
-921000 ekin = 0.264473144075726 | erot = 0.468464808091583 | epot = -15.350451987054 | etot = -14.6175140348867
-922000 ekin = 0.269028180853159 | erot = 0.466700668341345 | epot = -15.3532428840647 | etot = -14.6175140348702
-923000 ekin = 0.272927944744977 | erot = 0.465523908451933 | epot = -15.3559658880565 | etot = -14.6175140348596
-924000 ekin = 0.27632379382835 | erot = 0.464938026324847 | epot = -15.3587758550076 | etot = -14.6175140348544
-925000 ekin = 0.279373649322731 | erot = 0.464854721381053 | epot = -15.3617424055578 | etot = -14.617514034854
-926000 ekin = 0.282237300897359 | erot = 0.465111106681621 | epot = -15.364862442436 | etot = -14.6175140348571
-927000 ekin = 0.285070250341276 | erot = 0.465493135294172 | epot = -15.3680774204977 | etot = -14.6175140348622
-928000 ekin = 0.288016501944431 | erot = 0.465762600719218 | epot = -15.3712931375322 | etot = -14.6175140348686
-929000 ekin = 0.291201026098216 | erot = 0.465684740680258 | epot = -15.3743998016531 | etot = -14.6175140348746
-930000 ekin = 0.294722459179011 | erot = 0.46505426199062 | epot = -15.3772907560491 | etot = -14.6175140348795
-931000 ekin = 0.298646764015314 | erot = 0.46371724845426 | epot = -15.379878047352 | etot = -14.6175140348824
-932000 ekin = 0.30300230463981 | erot = 0.461587311534084 | epot = -15.3821036510569 | etot = -14.617514034883
-933000 ekin = 0.307776651095006 | erot = 0.458654945592231 | epot = -15.3839456315686 | etot = -14.6175140348814
-934000 ekin = 0.312915338272225 | erot = 0.454989722656003 | epot = -15.3854190958059 | etot = -14.6175140348777
-935000 ekin = 0.318322768321516 | erot = 0.450735625551274 | epot = -15.3865724287453 | etot = -14.6175140348725
-936000 ekin = 0.323865441581208 | erot = 0.446100385695376 | epot = -15.387479862143 | etot = -14.6175140348664
-937000 ekin = 0.329377658420725 | erot = 0.441340069470882 | epot = -15.3882317627517 | etot = -14.6175140348601
-938000 ekin = 0.334669609401316 | erot = 0.436740154638295 | epot = -15.3889237988937 | etot = -14.6175140348541
-939000 ekin = 0.339538182698404 | erot = 0.432595723627046 | epot = -15.3896479411745 | etot = -14.617514034849
-940000 ekin = 0.343779460434926 | erot = 0.429190561372464 | epot = -15.3904840566525 | etot = -14.6175140348451
-941000 ekin = 0.347202304173565 | erot = 0.426777065358581 | epot = -15.3914934043749 | etot = -14.6175140348428
-942000 ekin = 0.349642062607354 | erot = 0.425558062625005 | epot = -15.3927141600744 | etot = -14.617514034842
-943000 ekin = 0.350973206935252 | erot = 0.425671371650571 | epot = -15.3941586134289 | etot = -14.617514034843
-944000 ekin = 0.351119786154226 | erot = 0.427178062458784 | epot = -15.3958118834587 | etot = -14.6175140348457
-945000 ekin = 0.350062816508175 | erot = 0.430055404932934 | epot = -15.397632256291 | etot = -14.6175140348498
-946000 ekin = 0.347844068536132 | erot = 0.434195447788954 | epot = -15.3995535511804 | etot = -14.6175140348553
-947000 ekin = 0.344566017440973 | erot = 0.439410327983287 | epot = -15.4014903802857 | etot = -14.6175140348614
-948000 ekin = 0.340388212506886 | erot = 0.445444378275965 | epot = -15.4033466256503 | etot = -14.6175140348675
-949000 ekin = 0.335520427168089 | erot = 0.451992965713356 | epot = -15.405027427754 | etot = -14.6175140348726
-950000 ekin = 0.330213181195942 | erot = 0.458727107974317 | epot = -15.4064543240458 | etot = -14.6175140348755
-951000 ekin = 0.324745816556292 | erot = 0.465321341195928 | epot = -15.4075811926278 | etot = -14.6175140348756
-952000 ekin = 0.319412679962154 | erot = 0.471482169175981 | epot = -15.40840888401 | etot = -14.6175140348719
-953000 ekin = 0.314508037100295 | erot = 0.476974139325829 | epot = -15.4089962112904 | etot = -14.6175140348643
-954000 ekin = 0.310309685024622 | erot = 0.481639431416537 | epot = -15.4094631512943 | etot = -14.6175140348532
-955000 ekin = 0.307061947765635 | erot = 0.485408201612612 | epot = -15.4099841842179 | etot = -14.6175140348396
-956000 ekin = 0.304958921289484 | erot = 0.488297803840366 | epot = -15.4107707599553 | etot = -14.6175140348255
-957000 ekin = 0.304129209169354 | erot = 0.490400499131608 | epot = -15.4120437431141 | etot = -14.6175140348131
-958000 ekin = 0.304623714620758 | erot = 0.491860923620771 | epot = -15.4139986730463 | etot = -14.6175140348048
-959000 ekin = 0.306408207892448 | erot = 0.492846142548464 | epot = -15.4167683852437 | etot = -14.6175140348028
-960000 ekin = 0.309362278814217 | erot = 0.493512316197957 | epot = -15.4203886298212 | etot = -14.617514034809
-961000 ekin = 0.313285873785905 | erot = 0.493972653387197 | epot = -15.4247725619971 | etot = -14.617514034824
-962000 ekin = 0.317913924785389 | erot = 0.494271324762711 | epot = -15.4296992843955 | etot = -14.6175140348474
-963000 ekin = 0.322938673954078 | erot = 0.494367337737335 | epot = -15.434820046569 | etot = -14.6175140348776
-964000 ekin = 0.328038281532033 | erot = 0.494131108238473 | epot = -15.4396834246822 | etot = -14.6175140349117
-965000 ekin = 0.332909295684048 | erot = 0.493354750676282 | epot = -15.4437780813066 | etot = -14.6175140349462
-966000 ekin = 0.337299689763782 | erot = 0.491775167781756 | epot = -15.4465888925225 | etot = -14.6175140349769
-967000 ekin = 0.341038574327672 | erot = 0.489107134739068 | epot = -15.4476597440666 | etot = -14.6175140349999
-968000 ekin = 0.344058508087241 | erot = 0.485082040987962 | epot = -15.4466545840869 | etot = -14.6175140350117
-969000 ekin = 0.346406687227172 | erot = 0.479487053291733 | epot = -15.4434077755292 | etot = -14.6175140350103
-970000 ekin = 0.348242259951303 | erot = 0.472199376074833 | epot = -15.4379556710214 | etot = -14.6175140349953
-971000 ekin = 0.349818577908824 | erot = 0.46321104020724 | epot = -15.4305436530838 | etot = -14.6175140349678
-972000 ekin = 0.351451221504542 | erot = 0.452641107453832 | epot = -15.4216063638892 | etot = -14.6175140349308
-973000 ekin = 0.353474851841814 | erot = 0.440734047140308 | epot = -15.4117229338706 | etot = -14.6175140348885
-974000 ekin = 0.356193968986615 | erot = 0.427844962323066 | epot = -15.4015529661555 | etot = -14.6175140348458
-975000 ekin = 0.359834072252972 | erot = 0.41441397102154 | epot = -15.391762078082 | etot = -14.6175140348075
-976000 ekin = 0.364500158164539 | erot = 0.400933139115516 | epot = -15.3829473320579 | etot = -14.6175140347778
-977000 ekin = 0.370148756531585 | erot = 0.387909813696897 | epot = -15.3755726049882 | etot = -14.6175140347597
-978000 ekin = 0.376577842832097 | erot = 0.375830059083101 | epot = -15.3699219366698 | etot = -14.6175140347546
-979000 ekin = 0.383436289098875 | erot = 0.365125297247076 | epot = -15.3660756211083 | etot = -14.6175140347623
-980000 ekin = 0.39025154222181 | erot = 0.356144397460029 | epot = -15.3639099744636 | etot = -14.6175140347817
-981000 ekin = 0.396471539315466 | erot = 0.34913254719872 | epot = -15.3631181213242 | etot = -14.61751403481
-982000 ekin = 0.401514997591316 | erot = 0.344217435800717 | epot = -15.3632464682363 | etot = -14.6175140348443
-983000 ekin = 0.404823458769572 | erot = 0.341402706417443 | epot = -15.3637402000685 | etot = -14.6175140348815
-984000 ekin = 0.405908866684762 | erot = 0.340568324599231 | epot = -15.3639912262028 | etot = -14.6175140349188
-985000 ekin = 0.404391803059563 | erot = 0.341477444722043 | epot = -15.3633832827353 | etot = -14.6175140349537
-986000 ekin = 0.400027422799949 | erot = 0.343789434463128 | epot = -15.3613308922474 | etot = -14.6175140349843
-987000 ekin = 0.392718180743682 | erot = 0.347078806740175 | epot = -15.357311022493 | etot = -14.6175140350092
-988000 ekin = 0.38251423921323 | erot = 0.350859769148633 | epot = -15.3508880433891 | etot = -14.6175140350273
-989000 ekin = 0.36960372665301 | erot = 0.354615837190772 | epot = -15.3417335988814 | etot = -14.6175140350376
-990000 ekin = 0.354295674460579 | erot = 0.357833454089954 | epot = -15.3296431635899 | etot = -14.6175140350393
-991000 ekin = 0.336998529350858 | erot = 0.360037895319985 | epot = -15.3145504597026 | etot = -14.6175140350317
-992000 ekin = 0.318196763890059 | erot = 0.360829065192577 | epot = -15.2965398640969 | etot = -14.6175140350143
-993000 ekin = 0.298427479538372 | erot = 0.359914303090989 | epot = -15.2758558176161 | etot = -14.6175140349867
-994000 ekin = 0.278258203579959 | erot = 0.35713517096667 | epot = -15.2529074094957 | etot = -14.6175140349491
-995000 ekin = 0.25826647189504 | erot = 0.352485480213687 | epot = -15.2282659870109 | etot = -14.6175140349021
-996000 ekin = 0.239021351636035 | erot = 0.346118523028601 | epot = -15.2026539095118 | etot = -14.6175140348471
-997000 ekin = 0.221066818081189 | erot = 0.33834249244324 | epot = -15.1769233453105 | etot = -14.6175140347861
-998000 ekin = 0.204906835818305 | erot = 0.32960423350908 | epot = -15.1520251040489 | etot = -14.6175140347215
-999000 ekin = 0.190992053959206 | erot = 0.320462575794709 | epot = -15.1289686644102 | etot = -14.6175140346563
-1000000 ekin = 0.179708146665582 | erot = 0.311553394428723 | epot = -15.1087755756881 | etot = -14.6175140345938
- 1000000 0.013311715 -1.5443684 0.033490821 -1.4929067 -0.00013590491
-Loop time of 20.562 on 4 procs for 1000000 steps with 10 atoms
-
-Performance: 42019.279 tau/day, 48633.425 timesteps/s
-99.5% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.64919 | 7.8156 | 14.197 | 201.2 | 38.01
-Bond | 0.087187 | 0.29612 | 0.4961 | 30.3 | 1.44
-Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 1.7094 | 2.016 | 2.3707 | 16.8 | 9.80
-Output | 1.6928e-05 | 2.0683e-05 | 2.2888e-05 | 0.0 | 0.00
-Modify | 0.23071 | 0.97353 | 1.6748 | 60.0 | 4.73
-Other | | 9.461 | | | 46.01
-
-Nlocal: 2.5 ave 5 max 0 min
-Histogram: 1 0 1 0 0 0 0 0 1 1
-Nghost: 7.5 ave 10 max 5 min
-Histogram: 1 0 1 0 0 0 0 0 1 1
-Neighs: 18.5 ave 35 max 0 min
-Histogram: 1 0 1 0 0 0 0 0 1 1
-
-Total # of neighbors = 74
-Ave neighs/atom = 7.4
-Ave special neighs/atom = 3.6
-Neighbor list builds = 0
-Dangerous builds = 0
-
-#write_restart config.${number}.*
-Total wall time: 0:00:20
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.1
new file mode 100644
index 0000000000..2c09a4f99d
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.1
@@ -0,0 +1,178 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+variable number equal 1
+variable ofreq equal 1000
+variable efreq equal 1000
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex1
+ orthogonal box = (-20 -20 -20) to (20 20 20)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 10 atoms
+ reading velocities ...
+ 10 velocities
+ 10 ellipsoids
+ scanning bonds ...
+ 2 = max bonds/atom
+ reading bonds ...
+ 8 bonds
+ 2 = max # of 1-2 neighbors
+ 2 = max # of 1-3 neighbors
+ 2 = max # of 1-4 neighbors
+ 4 = max # of special neighbors
+
+set atom * mass 3.1575
+ 10 settings made for mass
+
+group all type 1 4
+10 atoms in group all
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna2/fene
+bond_coeff * 2.0 0.25 0.7564
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh
+pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
+pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793
+pair_coeff * * oxdna2/dh 0.1 1.0 0.815
+
+# NVE ensemble
+fix 1 all nve/dot
+#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
+#fix 1 all nve/asphere
+#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+#compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+#dump_modify out sort id
+#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le"
+
+run 10000
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 2.6274
+ ghost atom cutoff = 2.6274
+ binsize = 1.3137, bins = 31 31 31
+ 6 neighbor lists, perpetual/occasional/extra = 6 0 0
+ (1) pair oxdna2/excv, perpetual
+ attributes: half, newton off
+ pair build: half/bin/newtoff
+ stencil: half/bin/3d/newtoff
+ bin: standard
+ (2) pair oxdna2/stk, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+ (3) pair oxdna2/hbond, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+ (4) pair oxdna2/xstk, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+ (5) pair oxdna2/coaxstk, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+ (6) pair oxdna2/dh, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+Per MPI rank memory allocation (min/avg/max) = 3.023 | 3.023 | 3.023 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 0 -1.4712768 0.009525411 -1.4617514 -5.8922361e-05
+1000 ekin = 0.00113086229080528 | erot = 0.0043101016040658 | epot = -14.6229549982368 | etot = -14.617514034342
+2000 ekin = 0.0044853322434243 | erot = 0.0171407706505008 | epot = -14.6391401372615 | etot = -14.6175140343675
+3000 ekin = 0.00995035259649284 | erot = 0.0381961780846485 | epot = -14.6656605650904 | etot = -14.6175140344093
+4000 ekin = 0.0173418024862054 | erot = 0.0669935184860634 | epot = -14.7018493554381 | etot = -14.6175140344659
+5000 ekin = 0.0264109356286075 | erot = 0.102878288094517 | epot = -14.7468032582586 | etot = -14.6175140345355
+6000 ekin = 0.0368533113591442 | erot = 0.14504542056987 | epot = -14.7994127665447 | etot = -14.6175140346157
+7000 ekin = 0.0483200640564843 | erot = 0.19256586251551 | epot = -14.8583999612756 | etot = -14.6175140347036
+8000 ekin = 0.0604312317605998 | erot = 0.24441787013151 | epot = -14.9223631366883 | etot = -14.6175140347962
+9000 ekin = 0.0727907119671751 | erot = 0.299521949931843 | epot = -14.989826696789 | etot = -14.6175140348899
+10000 ekin = 0.0850022498875221 | erot = 0.356777997217908 | epot = -15.0592942820869 | etot = -14.6175140349815
+ 10000 0.006296463 -1.5144685 0.0085391004 -1.4974292 -0.00010794792
+Loop time of 0.149406 on 1 procs for 10000 steps with 10 atoms
+
+Performance: 57828.835 tau/day, 66931.522 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.11971 | 0.11971 | 0.11971 | 0.0 | 80.12
+Bond | 0.0051196 | 0.0051196 | 0.0051196 | 0.0 | 3.43
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.0013614 | 0.0013614 | 0.0013614 | 0.0 | 0.91
+Output | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.00
+Modify | 0.018941 | 0.018941 | 0.018941 | 0.0 | 12.68
+Other | | 0.004268 | | | 2.86
+
+Nlocal: 10 ave 10 max 10 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 45 ave 45 max 45 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 45
+Ave neighs/atom = 4.5
+Ave special neighs/atom = 3.6
+Neighbor list builds = 0
+Dangerous builds = 0
+
+#write_restart config.${number}.*
+Total wall time: 0:00:00
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.4
new file mode 100644
index 0000000000..a326248cdb
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.4
@@ -0,0 +1,178 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+variable number equal 1
+variable ofreq equal 1000
+variable efreq equal 1000
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex1
+ orthogonal box = (-20 -20 -20) to (20 20 20)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 10 atoms
+ reading velocities ...
+ 10 velocities
+ 10 ellipsoids
+ scanning bonds ...
+ 2 = max bonds/atom
+ reading bonds ...
+ 8 bonds
+ 2 = max # of 1-2 neighbors
+ 2 = max # of 1-3 neighbors
+ 2 = max # of 1-4 neighbors
+ 4 = max # of special neighbors
+
+set atom * mass 3.1575
+ 10 settings made for mass
+
+group all type 1 4
+10 atoms in group all
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna2/fene
+bond_coeff * 2.0 0.25 0.7564
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh
+pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
+pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793
+pair_coeff * * oxdna2/dh 0.1 1.0 0.815
+
+# NVE ensemble
+fix 1 all nve/dot
+#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
+#fix 1 all nve/asphere
+#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+#compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+#dump_modify out sort id
+#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le"
+
+run 10000
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 2.6274
+ ghost atom cutoff = 2.6274
+ binsize = 1.3137, bins = 31 31 31
+ 6 neighbor lists, perpetual/occasional/extra = 6 0 0
+ (1) pair oxdna2/excv, perpetual
+ attributes: half, newton off
+ pair build: half/bin/newtoff
+ stencil: half/bin/3d/newtoff
+ bin: standard
+ (2) pair oxdna2/stk, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+ (3) pair oxdna2/hbond, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+ (4) pair oxdna2/xstk, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+ (5) pair oxdna2/coaxstk, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+ (6) pair oxdna2/dh, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+Per MPI rank memory allocation (min/avg/max) = 7.652 | 7.834 | 8.016 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 0 -1.4712768 0.009525411 -1.4617514 -5.8922361e-05
+1000 ekin = 0.00113086229080478 | erot = 0.00431010160406708 | epot = -14.6229549982368 | etot = -14.617514034342
+2000 ekin = 0.00448533224342286 | erot = 0.0171407706505013 | epot = -14.6391401372615 | etot = -14.6175140343675
+3000 ekin = 0.0099503525964896 | erot = 0.0381961780846438 | epot = -14.6656605650904 | etot = -14.6175140344093
+4000 ekin = 0.0173418024861991 | erot = 0.0669935184860479 | epot = -14.7018493554381 | etot = -14.6175140344659
+5000 ekin = 0.0264109356285965 | erot = 0.102878288094482 | epot = -14.7468032582586 | etot = -14.6175140345355
+6000 ekin = 0.0368533113591268 | erot = 0.145045420569809 | epot = -14.7994127665446 | etot = -14.6175140346156
+7000 ekin = 0.0483200640564584 | erot = 0.192565862515413 | epot = -14.8583999612755 | etot = -14.6175140347036
+8000 ekin = 0.0604312317605635 | erot = 0.24441787013137 | epot = -14.9223631366881 | etot = -14.6175140347962
+9000 ekin = 0.072790711967127 | erot = 0.299521949931654 | epot = -14.9898266967887 | etot = -14.6175140348899
+10000 ekin = 0.0850022498874609 | erot = 0.356777997217666 | epot = -15.0592942820866 | etot = -14.6175140349815
+ 10000 0.006296463 -1.5144685 0.0085391004 -1.4974292 -0.00010794792
+Loop time of 0.14583 on 4 procs for 10000 steps with 10 atoms
+
+Performance: 59247.054 tau/day, 68572.979 timesteps/s
+97.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.0034175 | 0.055587 | 0.10059 | 17.9 | 38.12
+Bond | 0.00064635 | 0.002131 | 0.0035357 | 2.5 | 1.46
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.014538 | 0.014932 | 0.015271 | 0.2 | 10.24
+Output | 5.7459e-05 | 5.7697e-05 | 5.7936e-05 | 0.0 | 0.04
+Modify | 0.0012829 | 0.0063873 | 0.011321 | 5.2 | 4.38
+Other | | 0.06674 | | | 45.76
+
+Nlocal: 2.5 ave 5 max 0 min
+Histogram: 1 0 1 0 0 0 0 0 1 1
+Nghost: 7.5 ave 10 max 5 min
+Histogram: 1 0 1 0 0 0 0 0 1 1
+Neighs: 18.5 ave 35 max 0 min
+Histogram: 1 0 1 0 0 0 0 0 1 1
+
+Total # of neighbors = 74
+Ave neighs/atom = 7.4
+Ave special neighs/atom = 3.6
+Neighbor list builds = 0
+Dangerous builds = 0
+
+#write_restart config.${number}.*
+Total wall time: 0:00:00
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/input.duplex2 b/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2
similarity index 99%
rename from examples/USER/cgdna/examples/oxDNA2/duplex2/input.duplex2
rename to examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2
index 451fe62e3c..3d4393e09b 100644
--- a/examples/USER/cgdna/examples/oxDNA2/duplex2/input.duplex2
+++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2
@@ -73,6 +73,6 @@ fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${e
#dump_modify out sort id
#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le"
-run 1000000
+run 10000
#write_restart config.${number}.*
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.1
deleted file mode 100644
index 386fbd7579..0000000000
--- a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.1
+++ /dev/null
@@ -1,1167 +0,0 @@
-LAMMPS (24 Mar 2017)
-variable number equal 2
-variable ofreq equal 1000
-variable efreq equal 1000
-
-units lj
-
-dimension 3
-
-newton off
-
-boundary p p p
-
-atom_style hybrid bond ellipsoid
-atom_modify sort 0 1.0
-
-# Pair interactions require lists of neighbours to be calculated
-neighbor 1.0 bin
-neigh_modify every 1 delay 0 check yes
-
-read_data data.duplex2
- orthogonal box = (-20 -20 -20) to (20 20 20)
- 1 by 1 by 1 MPI processor grid
- reading atoms ...
- 16 atoms
- reading velocities ...
- 16 velocities
- 16 ellipsoids
- scanning bonds ...
- 2 = max bonds/atom
- reading bonds ...
- 13 bonds
- 2 = max # of 1-2 neighbors
- 2 = max # of 1-3 neighbors
- 4 = max # of 1-4 neighbors
- 6 = max # of special neighbors
-
-set atom * mass 3.1575
- 16 settings made for mass
-
-group all type 1 4
-16 atoms in group all
-
-# oxDNA bond interactions - FENE backbone
-bond_style oxdna2/fene
-bond_coeff * 2.0 0.25 0.7564
-
-# oxDNA pair interactions
-pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh
-pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
-pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
-pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
-pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793
-pair_coeff * * oxdna2/dh 0.1 1.0 0.815
-
-# NVE ensemble
-#fix 1 all nve/dot
-fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
-#fix 1 all nve/asphere
-#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10
-
-timestep 1e-5
-
-#comm_style tiled
-#fix 3 all balance 10000 1.1 rcb
-
-#compute mol all chunk/atom molecule
-#compute mychunk all vcm/chunk mol
-#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
-
-#dump pos all xyz ${ofreq} traj.${number}.xyz
-
-#compute quat all property/atom quatw quati quatj quatk
-#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
-#dump_modify quat sort id
-#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le"
-
-compute erot all erotate/asphere
-compute ekin all ke
-compute epot all pe
-variable erot equal c_erot
-variable ekin equal c_ekin
-variable epot equal c_epot
-variable etot equal c_erot+c_ekin+c_epot
-fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-
-#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
-#dump_modify out sort id
-#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le"
-
-run 1000000
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2.6274
- ghost atom cutoff = 2.6274
- binsize = 1.3137, bins = 31 31 31
- 6 neighbor lists, perpetual/occasional/extra = 6 0 0
- (1) pair oxdna2/excv, perpetual
- attributes: half, newton off
- pair build: half/bin/newtoff
- stencil: half/bin/3d/newtoff
- bin: standard
- (2) pair oxdna2/stk, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
- (3) pair oxdna2/hbond, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
- (4) pair oxdna2/xstk, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
- (5) pair oxdna2/coaxstk, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
- (6) pair oxdna2/dh, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
-Per MPI rank memory allocation (min/avg/max) = 3.025 | 3.025 | 3.025 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 0 -1.5358787 0.0096742456 -1.5262045 -7.9568629e-05
-1000 ekin = 1.54282272464468 | erot = 1.71757897250772 | epot = -24.4403527731341 | etot = -21.1799510759817
-2000 ekin = 1.86109566690716 | erot = 1.93804145796026 | epot = -24.3759816748265 | etot = -20.5768445499591
-3000 ekin = 2.68769182431188 | erot = 2.14559269500086 | epot = -24.2916556822451 | etot = -19.4583711629324
-4000 ekin = 2.04710303757243 | erot = 1.48774072590987 | epot = -24.190371461807 | etot = -20.6555276983247
-5000 ekin = 1.77654023802719 | erot = 2.53418650522101 | epot = -24.1246365663843 | etot = -19.8139098231361
-6000 ekin = 3.12253137872527 | erot = 2.04028266818831 | epot = -24.0491248750916 | etot = -18.8863108281781
-7000 ekin = 3.22418765752177 | erot = 2.72037570174022 | epot = -23.9458569915548 | etot = -18.0012936322928
-8000 ekin = 2.83204202112963 | erot = 2.67060276413776 | epot = -23.9211291529766 | etot = -18.4184843677092
-9000 ekin = 2.69585642754481 | erot = 2.59559820250212 | epot = -23.8340823338302 | etot = -18.5426277037833
-10000 ekin = 2.66058119525512 | erot = 1.95965933336077 | epot = -23.7132443170725 | etot = -19.0930037884567
-11000 ekin = 2.34346978235591 | erot = 2.0608750207871 | epot = -23.5779637301072 | etot = -19.1736189269642
-12000 ekin = 2.71430148816282 | erot = 2.08352509995717 | epot = -23.4639027443831 | etot = -18.6660761562631
-13000 ekin = 2.61978682102879 | erot = 2.37135270083347 | epot = -23.3602247027812 | etot = -18.3690851809189
-14000 ekin = 3.07648218347461 | erot = 2.513719767243 | epot = -23.2345584968309 | etot = -17.6443565461133
-15000 ekin = 2.98155804409324 | erot = 1.87766202539412 | epot = -23.0833749664029 | etot = -18.2241548969156
-16000 ekin = 2.18215330648447 | erot = 2.12621179836828 | epot = -22.9601160092383 | etot = -18.6517509043856
-17000 ekin = 1.85636180329758 | erot = 2.31208745603367 | epot = -22.8022922969143 | etot = -18.633843037583
-18000 ekin = 2.26768559168017 | erot = 1.2389450409061 | epot = -22.668242963885 | etot = -19.1616123312987
-19000 ekin = 2.41605854545852 | erot = 2.44791952321404 | epot = -22.5387095337131 | etot = -17.6747314650405
-20000 ekin = 2.51175765558337 | erot = 2.15047735899709 | epot = -22.3909493829452 | etot = -17.7287143683647
-21000 ekin = 2.9915110961596 | erot = 2.41132105778464 | epot = -22.5047205397251 | etot = -17.1018883857809
-22000 ekin = 3.06067007914886 | erot = 1.83986675392832 | epot = -22.6049739626141 | etot = -17.7044371295369
-23000 ekin = 2.66061083480474 | erot = 2.22251362834379 | epot = -22.5979829967718 | etot = -17.7148585336233
-24000 ekin = 2.65745533322327 | erot = 2.79344397300952 | epot = -22.5688422615674 | etot = -17.1179429553346
-25000 ekin = 2.30064465907917 | erot = 2.20975367009042 | epot = -22.5633453862602 | etot = -18.0529470570906
-26000 ekin = 1.6282588103248 | erot = 2.51914272742421 | epot = -22.6015006270016 | etot = -18.4540990892526
-27000 ekin = 1.76021840072103 | erot = 3.70719293889859 | epot = -22.6409357152274 | etot = -17.1735243756077
-28000 ekin = 2.28064774169505 | erot = 2.34192414128161 | epot = -22.7124772012735 | etot = -18.0899053182968
-29000 ekin = 2.05883865245349 | erot = 1.85387249117169 | epot = -22.7242388348361 | etot = -18.811527691211
-30000 ekin = 2.41090888362676 | erot = 1.86304539977924 | epot = -22.6876650006964 | etot = -18.4137107172904
-31000 ekin = 2.76955959719985 | erot = 2.74117025737249 | epot = -22.6962463526981 | etot = -17.1855164981257
-32000 ekin = 2.08562644954365 | erot = 2.81609166367558 | epot = -22.7309387973059 | etot = -17.8292206840867
-33000 ekin = 2.08306771838837 | erot = 3.6412168312574 | epot = -22.671701882331 | etot = -16.9474173326852
-34000 ekin = 2.32648544880974 | erot = 3.09480128654123 | epot = -22.5637155764017 | etot = -17.1424288410507
-35000 ekin = 2.32492461599899 | erot = 2.02549181832456 | epot = -22.4811871522455 | etot = -18.1307707179219
-36000 ekin = 1.9160219633488 | erot = 1.97655634076097 | epot = -22.3849871062612 | etot = -18.4924088021514
-37000 ekin = 1.57338784336504 | erot = 2.62872199467344 | epot = -22.3528406869297 | etot = -18.1507308488912
-38000 ekin = 2.21547906806797 | erot = 2.89630123965964 | epot = -22.3056616105138 | etot = -17.1938813027862
-39000 ekin = 2.55049061085212 | erot = 2.46486573403212 | epot = -22.2602280028032 | etot = -17.244871657919
-40000 ekin = 2.25628181110086 | erot = 1.87515483835113 | epot = -22.2878959489406 | etot = -18.1564592994886
-41000 ekin = 2.46478791133629 | erot = 2.50742704532316 | epot = -22.3614598606398 | etot = -17.3892449039804
-42000 ekin = 2.69217693496336 | erot = 2.04021031621289 | epot = -22.3505245167544 | etot = -17.6181372655782
-43000 ekin = 2.40211339309477 | erot = 1.6668978842528 | epot = -22.353509525279 | etot = -18.2844982479314
-44000 ekin = 2.30891568897327 | erot = 2.40213237626172 | epot = -22.3871831090405 | etot = -17.6761350438055
-45000 ekin = 1.83275065976638 | erot = 2.26068140262528 | epot = -22.4994702091406 | etot = -18.406038146749
-46000 ekin = 1.97585087518641 | erot = 3.0186371421683 | epot = -22.4902643909032 | etot = -17.4957763735485
-47000 ekin = 1.30702141485601 | erot = 1.99592830992523 | epot = -22.4679405795691 | etot = -19.1649908547879
-48000 ekin = 2.58893650014613 | erot = 1.90050780837457 | epot = -22.5072015009757 | etot = -18.017757192455
-49000 ekin = 2.30293607053961 | erot = 2.71885537559561 | epot = -22.5026363414396 | etot = -17.4808448953044
-50000 ekin = 2.47053682632632 | erot = 3.4216531112208 | epot = -22.415032340787 | etot = -16.5228424032399
-51000 ekin = 2.70972992123879 | erot = 1.4301791663753 | epot = -22.3056750708571 | etot = -18.165765983243
-52000 ekin = 3.01390456844682 | erot = 1.97787470370191 | epot = -22.2827481318966 | etot = -17.2909688597479
-53000 ekin = 2.43796472406694 | erot = 4.25598325759163 | epot = -22.2611961774508 | etot = -15.5672481957922
-54000 ekin = 2.47286167616923 | erot = 2.3677730007818 | epot = -22.243519577301 | etot = -17.40288490035
-55000 ekin = 2.25994505035907 | erot = 1.91872181759988 | epot = -22.2996523252175 | etot = -18.1209854572585
-56000 ekin = 2.3461223108806 | erot = 2.20461695689782 | epot = -22.370356062429 | etot = -17.8196167946505
-57000 ekin = 2.51587877543148 | erot = 2.87451767129977 | epot = -22.4723343857415 | etot = -17.0819379390103
-58000 ekin = 2.49925674722554 | erot = 2.80569508565646 | epot = -22.5303780310556 | etot = -17.2254261981736
-59000 ekin = 2.75080755995156 | erot = 2.17181245800364 | epot = -22.5861118023788 | etot = -17.6634917844236
-60000 ekin = 3.2849676836621 | erot = 1.98487748777051 | epot = -22.5789662701264 | etot = -17.3091210986938
-61000 ekin = 2.4147550327795 | erot = 1.80972454908232 | epot = -22.5207352876114 | etot = -18.2962557057495
-62000 ekin = 2.82665653061546 | erot = 1.68517769072779 | epot = -22.4078181490349 | etot = -17.8959839276917
-63000 ekin = 3.70002607874218 | erot = 1.92704686824234 | epot = -22.2626867402007 | etot = -16.6356137932161
-64000 ekin = 3.61736288982706 | erot = 3.03600982585025 | epot = -22.2659045523542 | etot = -15.6125318366769
-65000 ekin = 3.40363639902008 | erot = 3.89044870099903 | epot = -22.2274777177663 | etot = -14.9333926177472
-66000 ekin = 2.94418257190202 | erot = 2.45963190668857 | epot = -22.1363667635561 | etot = -16.7325522849655
-67000 ekin = 2.60477940218663 | erot = 2.10479080523513 | epot = -22.038362895265 | etot = -17.3287926878432
-68000 ekin = 2.57158327795866 | erot = 2.46431755410219 | epot = -22.0244560205645 | etot = -16.9885551885036
-69000 ekin = 2.43845102321476 | erot = 2.85996177461682 | epot = -22.0620804569545 | etot = -16.7636676591229
-70000 ekin = 3.08348233524936 | erot = 2.49640850205841 | epot = -22.1433186271748 | etot = -16.563427789867
-71000 ekin = 2.5576093427884 | erot = 2.50957641127969 | epot = -22.2697187660694 | etot = -17.2025330120013
-72000 ekin = 1.7831483145096 | erot = 2.52806261120156 | epot = -22.3815818044114 | etot = -18.0703708787002
-73000 ekin = 1.86053585113659 | erot = 2.3350857968737 | epot = -22.4387359493251 | etot = -18.2431143013148
-74000 ekin = 3.14016175467449 | erot = 2.13186507521504 | epot = -22.447062887188 | etot = -17.1750360572984
-75000 ekin = 2.60368665360454 | erot = 2.18680067560206 | epot = -22.4438479629936 | etot = -17.653360633787
-76000 ekin = 1.9633244939079 | erot = 1.96057322365503 | epot = -22.4704022140376 | etot = -18.5465044964747
-77000 ekin = 2.09841107775422 | erot = 2.1471460143176 | epot = -22.4970899098551 | etot = -18.2515328177832
-78000 ekin = 2.49484391610508 | erot = 2.50538853212234 | epot = -22.4472882748805 | etot = -17.4470558266531
-79000 ekin = 3.10058476014063 | erot = 2.47637061915656 | epot = -22.3558276087081 | etot = -16.7788722294109
-80000 ekin = 2.52610159631253 | erot = 1.89085194000216 | epot = -22.2951000287249 | etot = -17.8781464924102
-81000 ekin = 2.34286765202483 | erot = 2.2376810918426 | epot = -22.2933034850974 | etot = -17.71275474123
-82000 ekin = 1.55517061572748 | erot = 2.02195112736337 | epot = -22.2470532436032 | etot = -18.6699315005123
-83000 ekin = 2.27421747802727 | erot = 3.34135950792192 | epot = -22.2406089881454 | etot = -16.6250320021963
-84000 ekin = 2.91603956429582 | erot = 2.09861057599124 | epot = -22.2305865946953 | etot = -17.2159364544083
-85000 ekin = 3.17172070756641 | erot = 2.91883241347319 | epot = -22.2381339647476 | etot = -16.147580843708
-86000 ekin = 3.48918734688943 | erot = 2.79711547316344 | epot = -22.2890012778608 | etot = -16.0026984578079
-87000 ekin = 3.648834525211 | erot = 2.30637362835037 | epot = -22.2817018896603 | etot = -16.3264937360989
-88000 ekin = 3.16156585935194 | erot = 2.24503314085539 | epot = -22.2225172277202 | etot = -16.8159182275129
-89000 ekin = 3.32092350591891 | erot = 1.79966969251215 | epot = -22.1549711261911 | etot = -17.03437792776
-90000 ekin = 2.41383485147934 | erot = 2.22694238351369 | epot = -21.9352492588881 | etot = -17.294472023895
-91000 ekin = 1.87769980964557 | erot = 2.50898156232204 | epot = -21.766796868726 | etot = -17.3801154967584
-92000 ekin = 2.06420930396832 | erot = 2.23853979300919 | epot = -21.6902828653619 | etot = -17.3875337683844
-93000 ekin = 1.94960374605101 | erot = 3.00245663654886 | epot = -21.6771969695753 | etot = -16.7251365869754
-94000 ekin = 2.07633340602167 | erot = 3.38669471112637 | epot = -21.7794316475531 | etot = -16.3164035304051
-95000 ekin = 2.09307446139111 | erot = 2.0811295310408 | epot = -21.9165143849258 | etot = -17.7423103924939
-96000 ekin = 2.66782345206074 | erot = 1.87453507536254 | epot = -21.9748225431664 | etot = -17.4324640157432
-97000 ekin = 1.93962158410337 | erot = 2.81228342262069 | epot = -22.0301811391172 | etot = -17.2782761323932
-98000 ekin = 1.98651083318125 | erot = 2.05358325550364 | epot = -22.1050988415859 | etot = -18.065004752901
-99000 ekin = 2.50729461715162 | erot = 3.55227490812968 | epot = -22.2148658268239 | etot = -16.1552963015426
-100000 ekin = 1.87954195221303 | erot = 2.38994009743578 | epot = -22.3826768493088 | etot = -18.11319479966
-101000 ekin = 1.66917867676911 | erot = 3.61296864361924 | epot = -22.4122779848186 | etot = -17.1301306644303
-102000 ekin = 1.63707836649616 | erot = 3.33958463197985 | epot = -22.3664797586262 | etot = -17.3898167601502
-103000 ekin = 2.00216132457488 | erot = 2.34409134088738 | epot = -22.338100531932 | etot = -17.9918478664698
-104000 ekin = 2.03704734920245 | erot = 2.74903331701925 | epot = -22.3478074938274 | etot = -17.5617268276057
-105000 ekin = 1.85601249652044 | erot = 2.00020228548217 | epot = -22.2937670136133 | etot = -18.4375522316107
-106000 ekin = 1.70582694215149 | erot = 1.90992656339968 | epot = -22.3252996603125 | etot = -18.7095461547614
-107000 ekin = 2.61183521416777 | erot = 1.56756438600251 | epot = -22.3815585845482 | etot = -18.2021589843779
-108000 ekin = 2.13345133147477 | erot = 2.1967764492834 | epot = -22.2873637709221 | etot = -17.9571359901639
-109000 ekin = 2.23517703897427 | erot = 2.12289589403282 | epot = -22.1519605830327 | etot = -17.7938876500256
-110000 ekin = 1.66340581480182 | erot = 2.52573727214601 | epot = -22.1681066766204 | etot = -17.9789635896725
-111000 ekin = 2.28529122032929 | erot = 2.24044883756493 | epot = -22.1711980210611 | etot = -17.6454579631669
-112000 ekin = 2.60405127944181 | erot = 2.43646974545776 | epot = -22.1582164438795 | etot = -17.11769541898
-113000 ekin = 2.40208651796091 | erot = 3.06270264515793 | epot = -22.1587051510952 | etot = -16.6939159879764
-114000 ekin = 2.34302229470158 | erot = 2.30426477746864 | epot = -22.1439772736805 | etot = -17.4966902015103
-115000 ekin = 1.69616053999229 | erot = 3.11049212247371 | epot = -22.1736739038021 | etot = -17.3670212413361
-116000 ekin = 1.51961045217859 | erot = 2.22203808801726 | epot = -22.2355447345615 | etot = -18.4938961943657
-117000 ekin = 1.69355164638512 | erot = 2.33913072714747 | epot = -22.2671845473364 | etot = -18.2345021738038
-118000 ekin = 2.1960991163694 | erot = 2.33815079858085 | epot = -22.2453229868293 | etot = -17.7110730718791
-119000 ekin = 2.55982892523823 | erot = 2.47378749563683 | epot = -22.2824155531543 | etot = -17.2487991322793
-120000 ekin = 1.76091001620491 | erot = 2.1741296357231 | epot = -22.2369948282136 | etot = -18.3019551762855
-121000 ekin = 2.80671234452976 | erot = 2.30128219469303 | epot = -22.2260257995407 | etot = -17.1180312603179
-122000 ekin = 3.23136903340218 | erot = 3.30036165167127 | epot = -22.2515019863338 | etot = -15.7197713012603
-123000 ekin = 2.8561114897291 | erot = 3.24294818442618 | epot = -22.2018342366988 | etot = -16.1027745625435
-124000 ekin = 2.14842162472016 | erot = 2.7693802805091 | epot = -22.0303368839078 | etot = -17.1125349786785
-125000 ekin = 1.83317468651689 | erot = 1.37271219749613 | epot = -21.8885764971633 | etot = -18.6826896131502
-126000 ekin = 2.45181092117661 | erot = 3.08753876167365 | epot = -21.8912653158441 | etot = -16.3519156329938
-127000 ekin = 2.39800706812202 | erot = 2.35255982488708 | epot = -21.8786845575463 | etot = -17.1281176645372
-128000 ekin = 2.72073389273301 | erot = 1.81206134758344 | epot = -21.8246886433981 | etot = -17.2918934030816
-129000 ekin = 2.76648233159587 | erot = 2.90133130407443 | epot = -21.9103698595755 | etot = -16.2425562239052
-130000 ekin = 3.26919771496399 | erot = 2.56804213542044 | epot = -22.0468205769693 | etot = -16.2095807265849
-131000 ekin = 2.65797021501453 | erot = 2.51912811588696 | epot = -22.1046945041584 | etot = -16.9275961732569
-132000 ekin = 2.60615175826329 | erot = 3.39821871959342 | epot = -22.1393658191679 | etot = -16.1349953413112
-133000 ekin = 2.01702653257964 | erot = 2.88164356754679 | epot = -22.1083395633022 | etot = -17.2096694631758
-134000 ekin = 1.62732528940444 | erot = 1.66916296573806 | epot = -22.0617984863721 | etot = -18.7653102312296
-135000 ekin = 2.44472224525446 | erot = 2.12100291286044 | epot = -22.0290071826116 | etot = -17.4632820244967
-136000 ekin = 2.29361895961086 | erot = 3.04813516280966 | epot = -21.9240579822781 | etot = -16.5823038598575
-137000 ekin = 2.71943103843212 | erot = 2.46250134466529 | epot = -21.759346222065 | etot = -16.5774138389676
-138000 ekin = 3.29026615453928 | erot = 1.74005246857097 | epot = -21.7424803627639 | etot = -16.7121617396537
-139000 ekin = 2.76078280183931 | erot = 1.72093988964439 | epot = -21.8915740702781 | etot = -17.4098513787944
-140000 ekin = 2.72717929836212 | erot = 2.46093572161851 | epot = -21.9730696792527 | etot = -16.784954659272
-141000 ekin = 2.79178566984556 | erot = 2.45152416051809 | epot = -21.9760531770405 | etot = -16.7327433466769
-142000 ekin = 3.51808959230238 | erot = 3.47662361887462 | epot = -21.9144706671159 | etot = -14.9197574559389
-143000 ekin = 2.56674276565954 | erot = 2.02320192154355 | epot = -21.887847774869 | etot = -17.2979030876659
-144000 ekin = 3.71876753045239 | erot = 3.03518010984555 | epot = -21.8693810552709 | etot = -15.115433414973
-145000 ekin = 3.61067898932004 | erot = 2.70461629179152 | epot = -21.7768865247848 | etot = -15.4615912436733
-146000 ekin = 3.85672431702576 | erot = 2.48360222237068 | epot = -21.7383083831155 | etot = -15.3979818437191
-147000 ekin = 3.26264642879795 | erot = 2.07790943830875 | epot = -21.612808589745 | etot = -16.2722527226383
-148000 ekin = 2.49411629896921 | erot = 1.64570933977901 | epot = -21.3601881264357 | etot = -17.2203624876875
-149000 ekin = 2.73353556199719 | erot = 2.27529903215971 | epot = -21.180923940444 | etot = -16.1720893462871
-150000 ekin = 2.6282457385967 | erot = 2.90058901460194 | epot = -21.0864924194498 | etot = -15.5576576662512
-151000 ekin = 2.07954165316093 | erot = 2.1164125590575 | epot = -20.9951076802445 | etot = -16.7991534680261
-152000 ekin = 2.41868973763601 | erot = 2.60413735099777 | epot = -20.8520585412647 | etot = -15.8292314526309
-153000 ekin = 2.12569822788918 | erot = 2.25674944787518 | epot = -20.8874716791535 | etot = -16.5050240033891
-154000 ekin = 2.34486280100484 | erot = 2.61050919353092 | epot = -20.9924730886396 | etot = -16.0371010941038
-155000 ekin = 2.06912274657395 | erot = 3.0299583491991 | epot = -21.0207700832301 | etot = -15.921688987457
-156000 ekin = 2.03235057930374 | erot = 3.18386486882217 | epot = -20.8574059636368 | etot = -15.6411905155109
-157000 ekin = 2.3579061324469 | erot = 1.91132393217369 | epot = -20.8256173876826 | etot = -16.556387323062
-158000 ekin = 2.17332819176356 | erot = 2.47832446500284 | epot = -20.9206749462161 | etot = -16.2690222894497
-159000 ekin = 2.87139796431922 | erot = 2.29125458595932 | epot = -21.0425793637301 | etot = -15.8799268134516
-160000 ekin = 2.19495281512895 | erot = 2.37206762182712 | epot = -21.12868212155 | etot = -16.5616616845939
-161000 ekin = 2.13209841436583 | erot = 2.44149028746738 | epot = -21.2267263358883 | etot = -16.6531376340551
-162000 ekin = 1.75046056470489 | erot = 2.66847316377717 | epot = -21.2792984888785 | etot = -16.8603647603965
-163000 ekin = 2.22203312194875 | erot = 2.03600602857084 | epot = -21.4244626156303 | etot = -17.1664234651107
-164000 ekin = 2.74926161019501 | erot = 1.42936965542836 | epot = -21.5631783920293 | etot = -17.384547126406
-165000 ekin = 2.66465183950737 | erot = 2.28908630196103 | epot = -21.572272285795 | etot = -16.6185341443266
-166000 ekin = 3.29267065001881 | erot = 2.38564084157004 | epot = -21.5039232020267 | etot = -15.8256117104378
-167000 ekin = 3.03664818915841 | erot = 2.03669674074452 | epot = -21.5747204885882 | etot = -16.5013755586853
-168000 ekin = 3.16556842965113 | erot = 1.85206282714724 | epot = -21.6223493129218 | etot = -16.6047180561234
-169000 ekin = 2.24511985727904 | erot = 2.66889068764969 | epot = -21.5368970033532 | etot = -16.6228864584245
-170000 ekin = 2.43734116474603 | erot = 2.49716986363814 | epot = -21.3912465276853 | etot = -16.4567354993011
-171000 ekin = 1.90620260936893 | erot = 2.39687883544744 | epot = -21.3008997539566 | etot = -16.9978183091402
-172000 ekin = 2.87444998880216 | erot = 3.21713663160875 | epot = -21.2616188758685 | etot = -15.1700322554576
-173000 ekin = 2.74942738368889 | erot = 2.14120450530294 | epot = -21.2850360200821 | etot = -16.3944041310903
-174000 ekin = 2.4529377396394 | erot = 2.23261644076142 | epot = -21.3299047479428 | etot = -16.644350567542
-175000 ekin = 2.84864650053625 | erot = 2.37733794803682 | epot = -21.2943230039461 | etot = -16.068338555373
-176000 ekin = 2.13647755199109 | erot = 1.89602819204849 | epot = -21.3605335602015 | etot = -17.3280278161619
-177000 ekin = 2.57740970525463 | erot = 2.74252419383388 | epot = -21.3306809364134 | etot = -16.0107470373249
-178000 ekin = 1.83680522170069 | erot = 2.5856914127028 | epot = -21.2632846497336 | etot = -16.8407880153301
-179000 ekin = 2.51484018139121 | erot = 2.38459479892641 | epot = -21.325303559771 | etot = -16.4258685794534
-180000 ekin = 1.88523508330591 | erot = 2.46381998482447 | epot = -21.4811020579528 | etot = -17.1320469898224
-181000 ekin = 1.75689043588625 | erot = 3.04324017089631 | epot = -21.474228259015 | etot = -16.6740976522324
-182000 ekin = 1.56534231241504 | erot = 2.04864866727399 | epot = -21.4129540971941 | etot = -17.798963117505
-183000 ekin = 2.00287899563344 | erot = 2.82515065812734 | epot = -21.49258719815 | etot = -16.6645575443892
-184000 ekin = 2.68544625765532 | erot = 2.43626281495748 | epot = -21.6103862218356 | etot = -16.4886771492228
-185000 ekin = 2.99891111533195 | erot = 3.19602779235331 | epot = -21.6822175762628 | etot = -15.4872786685775
-186000 ekin = 3.18195376963592 | erot = 2.43765957688182 | epot = -21.7117512273523 | etot = -16.0921378808346
-187000 ekin = 2.64722090162018 | erot = 3.43145857630564 | epot = -21.6694156065006 | etot = -15.5907361285748
-188000 ekin = 2.8593721905413 | erot = 3.05764002667605 | epot = -21.6129263142805 | etot = -15.6959140970631
-189000 ekin = 2.64258352431382 | erot = 1.81957536948003 | epot = -21.5503774009301 | etot = -17.0882185071363
-190000 ekin = 2.2190608435254 | erot = 1.84740673329965 | epot = -21.5105703637082 | etot = -17.4441027868831
-191000 ekin = 2.27442549063464 | erot = 2.06581774328105 | epot = -21.4485511972947 | etot = -17.108307963379
-192000 ekin = 2.27419285809427 | erot = 3.10822480468651 | epot = -21.4844439428341 | etot = -16.1020262800533
-193000 ekin = 1.95256612457884 | erot = 1.88944690058107 | epot = -21.4719648319093 | etot = -17.6299518067494
-194000 ekin = 2.46290863552507 | erot = 2.02714246570739 | epot = -21.3483686370757 | etot = -16.8583175358433
-195000 ekin = 3.12615833704228 | erot = 2.09882827884293 | epot = -21.2854694780647 | etot = -16.0604828621794
-196000 ekin = 2.70126861243405 | erot = 2.51307250710585 | epot = -21.2052184052664 | etot = -15.9908772857265
-197000 ekin = 2.55113347479427 | erot = 2.07490331769114 | epot = -21.0379488001649 | etot = -16.4119120076795
-198000 ekin = 2.7091171175815 | erot = 1.79542986755821 | epot = -21.0311079948236 | etot = -16.5265610096839
-199000 ekin = 2.57086088527333 | erot = 2.33194065149168 | epot = -21.0448935828999 | etot = -16.1420920461349
-200000 ekin = 2.89149033048946 | erot = 1.42165157230865 | epot = -21.03770919399 | etot = -16.7245672911919
-201000 ekin = 2.68304721320748 | erot = 1.55647352804279 | epot = -21.0368254418007 | etot = -16.7973047005504
-202000 ekin = 2.2656487707054 | erot = 2.24246330836477 | epot = -20.9783437689148 | etot = -16.4702316898446
-203000 ekin = 2.11263799464235 | erot = 2.0311722239375 | epot = -20.9045528293636 | etot = -16.7607426107837
-204000 ekin = 2.10289033168206 | erot = 1.89431766090034 | epot = -20.917707897003 | etot = -16.9204999044206
-205000 ekin = 1.32594040742044 | erot = 2.12787440210413 | epot = -20.9650467335179 | etot = -17.5112319239933
-206000 ekin = 1.37942510627947 | erot = 2.255876437166 | epot = -20.9344799697865 | etot = -17.299178426341
-207000 ekin = 1.89707208497052 | erot = 1.80792832329628 | epot = -21.0372131039119 | etot = -17.3322126956451
-208000 ekin = 1.82394216235567 | erot = 3.24636401083921 | epot = -21.2905133091558 | etot = -16.2202071359609
-209000 ekin = 2.80235035495642 | erot = 2.34817422826193 | epot = -21.4119988544966 | etot = -16.2614742712782
-210000 ekin = 3.17268831077415 | erot = 3.11920168004874 | epot = -21.4880486169942 | etot = -15.1961586261713
-211000 ekin = 2.46911290485391 | erot = 2.09583435351186 | epot = -21.6131156278285 | etot = -17.0481683694628
-212000 ekin = 2.36983963899524 | erot = 1.93490727968814 | epot = -21.6916906588951 | etot = -17.3869437402117
-213000 ekin = 1.90089387455099 | erot = 2.5187405361218 | epot = -21.7688631446424 | etot = -17.3492287339696
-214000 ekin = 1.97453946438608 | erot = 2.49804990679736 | epot = -21.7968032544022 | etot = -17.3242138832188
-215000 ekin = 1.97170537707849 | erot = 3.1720109210939 | epot = -21.7980499435109 | etot = -16.6543336453385
-216000 ekin = 1.89064429395263 | erot = 1.88113651267029 | epot = -21.7625464985643 | etot = -17.9907656919414
-217000 ekin = 2.0626433286583 | erot = 1.95286476791462 | epot = -21.8181895344454 | etot = -17.8026814378725
-218000 ekin = 2.31967181974704 | erot = 1.6896622434335 | epot = -21.7699992955268 | etot = -17.7606652323462
-219000 ekin = 2.46739391618502 | erot = 2.20775453602831 | epot = -21.776978875084 | etot = -17.1018304228706
-220000 ekin = 1.73785505731585 | erot = 3.0372433480804 | epot = -21.7321393101048 | etot = -16.9570409047086
-221000 ekin = 1.778697043089 | erot = 2.7846909329313 | epot = -21.7425830987872 | etot = -17.1791951227669
-222000 ekin = 2.62634865011186 | erot = 2.86077326472522 | epot = -21.7007933593054 | etot = -16.2136714444683
-223000 ekin = 3.04431297723215 | erot = 1.94008328047868 | epot = -21.7188465939138 | etot = -16.734450336203
-224000 ekin = 2.71939424183677 | erot = 2.42480251627533 | epot = -21.6866518782312 | etot = -16.5424551201191
-225000 ekin = 2.02593449761365 | erot = 3.37613250979673 | epot = -21.6919775986917 | etot = -16.2899105912813
-226000 ekin = 2.36496088602628 | erot = 2.39060577783945 | epot = -21.7612411053054 | etot = -17.0056744414397
-227000 ekin = 2.73527371921374 | erot = 2.63040468048003 | epot = -21.8235720454426 | etot = -16.4578936457488
-228000 ekin = 2.09009153610323 | erot = 2.26861924367323 | epot = -21.8859446312141 | etot = -17.5272338514377
-229000 ekin = 1.80131280326501 | erot = 1.7963110804324 | epot = -21.9677974652423 | etot = -18.3701735815449
-230000 ekin = 2.77436270232913 | erot = 2.22792046726092 | epot = -21.9902739646399 | etot = -16.9879907950498
-231000 ekin = 3.15789416871844 | erot = 2.77494856675301 | epot = -21.9771750398138 | etot = -16.0443323043424
-232000 ekin = 1.86920525086143 | erot = 1.70617009970185 | epot = -22.0127465263534 | etot = -18.4373711757901
-233000 ekin = 1.75915660001321 | erot = 1.56505378532405 | epot = -21.9936912811375 | etot = -18.6694808958002
-234000 ekin = 2.33631680564953 | erot = 2.05523369254154 | epot = -21.9151391633044 | etot = -17.5235886651133
-235000 ekin = 1.95729755108493 | erot = 2.52297007842176 | epot = -21.8622583087295 | etot = -17.3819906792228
-236000 ekin = 2.26174488772854 | erot = 1.90926942275389 | epot = -21.8776848863915 | etot = -17.7066705759091
-237000 ekin = 2.48859859508474 | erot = 2.6489237604941 | epot = -21.9479801146397 | etot = -16.8104577590608
-238000 ekin = 2.21074117955686 | erot = 2.74245988956904 | epot = -22.0027094279364 | etot = -17.0495083588105
-239000 ekin = 2.72897236706913 | erot = 2.49153579775713 | epot = -22.0211522435864 | etot = -16.8006440787602
-240000 ekin = 3.10410575629688 | erot = 2.19185039149975 | epot = -21.9285399490843 | etot = -16.6325838012877
-241000 ekin = 3.04659381738443 | erot = 2.65407823399251 | epot = -21.8553999209703 | etot = -16.1547278695933
-242000 ekin = 2.22634814860329 | erot = 2.33710119371497 | epot = -21.778295180705 | etot = -17.2148458383868
-243000 ekin = 1.53739989500925 | erot = 2.804422651144 | epot = -21.7210994015014 | etot = -17.3792768553481
-244000 ekin = 1.91594160283678 | erot = 2.43897673315061 | epot = -21.6239948430905 | etot = -17.2690765071031
-245000 ekin = 1.9573212108497 | erot = 2.60792757585164 | epot = -21.4969890421964 | etot = -16.931740255495
-246000 ekin = 2.07155268659352 | erot = 2.40712847472271 | epot = -21.4555802858827 | etot = -16.9768991245664
-247000 ekin = 1.55687592357629 | erot = 2.27937051296287 | epot = -21.415801560854 | etot = -17.5795551243148
-248000 ekin = 1.83815644169539 | erot = 2.56757546633135 | epot = -21.4396063392852 | etot = -17.0338744312585
-249000 ekin = 1.79880701831597 | erot = 2.0439839568354 | epot = -21.5116552123395 | etot = -17.6688642371882
-250000 ekin = 1.6819474109243 | erot = 3.39458382990459 | epot = -21.5432862054069 | etot = -16.466754964578
-251000 ekin = 2.13148829031636 | erot = 3.25959517865089 | epot = -21.5335137503413 | etot = -16.142430281374
-252000 ekin = 2.05395839402013 | erot = 2.53819950912971 | epot = -21.5603119938518 | etot = -16.9681540907019
-253000 ekin = 1.65837982841157 | erot = 3.21084156386521 | epot = -21.5856483774528 | etot = -16.716426985176
-254000 ekin = 2.32607189562296 | erot = 3.10904441141191 | epot = -21.5835562113995 | etot = -16.1484399043647
-255000 ekin = 2.50516183463011 | erot = 2.76806754476897 | epot = -21.5622650070292 | etot = -16.2890356276301
-256000 ekin = 1.97348594928106 | erot = 2.62554900973971 | epot = -21.5549569513865 | etot = -16.9559219923657
-257000 ekin = 2.23010268129159 | erot = 3.26394503338319 | epot = -21.5756937773404 | etot = -16.0816460626656
-258000 ekin = 2.0447966409083 | erot = 1.84671550533958 | epot = -21.6926265414806 | etot = -17.8011143952327
-259000 ekin = 2.87403716266236 | erot = 2.7890686554313 | epot = -21.799948240906 | etot = -16.1368424228124
-260000 ekin = 2.90780294403218 | erot = 2.19263097772001 | epot = -21.8560884935551 | etot = -16.7556545718029
-261000 ekin = 2.76828016335186 | erot = 2.34066383431491 | epot = -21.904753347489 | etot = -16.7958093498223
-262000 ekin = 3.52268021990509 | erot = 1.77075610541266 | epot = -21.923252751046 | etot = -16.6298164257282
-263000 ekin = 3.08420493567484 | erot = 2.42539400967894 | epot = -21.8573813915989 | etot = -16.3477824462451
-264000 ekin = 2.24745015945595 | erot = 2.03541588430139 | epot = -21.8692313889178 | etot = -17.5863653451605
-265000 ekin = 1.92522220276231 | erot = 2.5003676829468 | epot = -21.7418152763709 | etot = -17.3162253906618
-266000 ekin = 2.39641107663208 | erot = 3.25288398956727 | epot = -21.6961161037834 | etot = -16.046821037584
-267000 ekin = 1.71111784450077 | erot = 2.23671058890166 | epot = -21.6618183077995 | etot = -17.7139898743971
-268000 ekin = 2.10089423119538 | erot = 3.22434301936133 | epot = -21.6199098144813 | etot = -16.2946725639246
-269000 ekin = 1.9625053447265 | erot = 2.78709438989466 | epot = -21.512378343547 | etot = -16.7627786089258
-270000 ekin = 2.11347862898579 | erot = 2.66955708081142 | epot = -21.4131997021519 | etot = -16.6301639923547
-271000 ekin = 2.18755627878071 | erot = 3.10635949745237 | epot = -21.231195119641 | etot = -15.9372793434079
-272000 ekin = 2.53142755489725 | erot = 2.28018838604503 | epot = -21.0716416692008 | etot = -16.2600257282585
-273000 ekin = 1.9364743445402 | erot = 1.99261296885892 | epot = -21.007557675667 | etot = -17.0784703622679
-274000 ekin = 1.91013630831847 | erot = 2.2120127665723 | epot = -21.0477834541013 | etot = -16.9256343792105
-275000 ekin = 1.79273258693701 | erot = 3.10050032804429 | epot = -21.0858519409205 | etot = -16.1926190259392
-276000 ekin = 3.35719138398128 | erot = 2.41111345420191 | epot = -21.0304226706007 | etot = -15.2621178324176
-277000 ekin = 2.41774397151369 | erot = 1.50719443697989 | epot = -20.9759671563228 | etot = -17.0510287478292
-278000 ekin = 2.53951758510302 | erot = 2.14756601555722 | epot = -20.9653070148297 | etot = -16.2782234141694
-279000 ekin = 1.90856122527452 | erot = 2.38982437581387 | epot = -20.9745429336076 | etot = -16.6761573325192
-280000 ekin = 2.37131544290542 | erot = 3.59489996493466 | epot = -20.85613421052 | etot = -14.8899188026799
-281000 ekin = 1.76889591811704 | erot = 1.7951894912658 | epot = -20.9289254822807 | etot = -17.3648400728979
-282000 ekin = 2.27070827347114 | erot = 3.05009551199377 | epot = -20.8916515658568 | etot = -15.5708477803919
-283000 ekin = 2.18685960365006 | erot = 2.20812220616949 | epot = -20.8474969045899 | etot = -16.4525150947704
-284000 ekin = 1.91940159973892 | erot = 2.20890146173499 | epot = -20.8751887573221 | etot = -16.7468856958482
-285000 ekin = 3.15509933694634 | erot = 1.80738796351619 | epot = -21.0554892608396 | etot = -16.0930019603771
-286000 ekin = 3.87415003559708 | erot = 1.83530883692693 | epot = -21.2366462656484 | etot = -15.5271873931244
-287000 ekin = 3.65191681280166 | erot = 2.913547855761 | epot = -21.3085830740657 | etot = -14.7431184055031
-288000 ekin = 3.25566521528532 | erot = 1.61409275051713 | epot = -21.3016538192157 | etot = -16.4318958534132
-289000 ekin = 2.57277357969492 | erot = 2.7865509468974 | epot = -21.2753452951968 | etot = -15.9160207686044
-290000 ekin = 2.70842209282674 | erot = 2.41918512811132 | epot = -21.2877903800065 | etot = -16.1601831590685
-291000 ekin = 2.06014704473036 | erot = 2.36104758138505 | epot = -21.2845199368975 | etot = -16.8633253107821
-292000 ekin = 2.28556270655109 | erot = 2.04929815389926 | epot = -21.3435089189608 | etot = -17.0086480585104
-293000 ekin = 2.24999256733429 | erot = 2.35234276421049 | epot = -21.4532864362272 | etot = -16.8509511046824
-294000 ekin = 2.93128079968628 | erot = 2.88901294012339 | epot = -21.5344832077337 | etot = -15.7141894679241
-295000 ekin = 2.66786158124138 | erot = 2.29144551421467 | epot = -21.6972562684637 | etot = -16.7379491730076
-296000 ekin = 2.20703931624838 | erot = 2.91798090137806 | epot = -21.7499994740518 | etot = -16.6249792564254
-297000 ekin = 2.17711857895463 | erot = 3.3139407196584 | epot = -21.7438418246471 | etot = -16.2527825260341
-298000 ekin = 2.91263821701566 | erot = 2.35687557807243 | epot = -21.7003108484957 | etot = -16.4307970534076
-299000 ekin = 3.16765240032233 | erot = 2.23927360570976 | epot = -21.8111744518828 | etot = -16.4042484458507
-300000 ekin = 3.29571242152463 | erot = 1.38932168050636 | epot = -21.8854995787115 | etot = -17.2004654766805
-301000 ekin = 2.38336849338668 | erot = 3.30873138065989 | epot = -21.9040100279112 | etot = -16.2119101538647
-302000 ekin = 2.92546415072637 | erot = 3.247691767578 | epot = -21.8700812142841 | etot = -15.6969252959798
-303000 ekin = 2.4103373416559 | erot = 2.62018947425678 | epot = -21.8591741279587 | etot = -16.828647312046
-304000 ekin = 2.22974120288231 | erot = 2.69525972032883 | epot = -21.7977946057185 | etot = -16.8727936825074
-305000 ekin = 2.37900884029014 | erot = 2.39016080950149 | epot = -21.7722637572341 | etot = -17.0030941074424
-306000 ekin = 1.9446171443063 | erot = 2.89927908625624 | epot = -21.772518921465 | etot = -16.9286226909024
-307000 ekin = 2.51296678773709 | erot = 2.07871985749639 | epot = -21.7145354205816 | etot = -17.1228487753482
-308000 ekin = 2.81300442192371 | erot = 2.63068774502107 | epot = -21.7059595575782 | etot = -16.2622673906334
-309000 ekin = 2.33295752921531 | erot = 2.12114847477695 | epot = -21.6789859227475 | etot = -17.2248799187552
-310000 ekin = 2.52283407385729 | erot = 3.21577684610766 | epot = -21.6977338722704 | etot = -15.9591229523054
-311000 ekin = 2.34905401714491 | erot = 3.03961744974846 | epot = -21.7112095513776 | etot = -16.3225380844842
-312000 ekin = 1.82668239636477 | erot = 3.25882975871633 | epot = -21.5839087054203 | etot = -16.4983965503392
-313000 ekin = 1.63596397844578 | erot = 2.08106491982899 | epot = -21.6088054377576 | etot = -17.8917765394829
-314000 ekin = 2.27268061655198 | erot = 2.56861774872119 | epot = -21.622333325343 | etot = -16.7810349600698
-315000 ekin = 2.53123691731374 | erot = 2.1324731770604 | epot = -21.7018350864597 | etot = -17.0381249920856
-316000 ekin = 1.99511026234591 | erot = 1.80085053236165 | epot = -21.7165753862862 | etot = -17.9206145915787
-317000 ekin = 2.11342130166581 | erot = 2.00931752224566 | epot = -21.7049091699378 | etot = -17.5821703460263
-318000 ekin = 2.29657040201996 | erot = 1.9218952520588 | epot = -21.6732020643863 | etot = -17.4547364103076
-319000 ekin = 1.98100978177984 | erot = 1.68241530251755 | epot = -21.5700337503682 | etot = -17.9066086660708
-320000 ekin = 2.46277902525288 | erot = 3.0707129249839 | epot = -21.5118277867106 | etot = -15.9783358364738
-321000 ekin = 1.8533722862421 | erot = 2.67441728470359 | epot = -21.5413634192757 | etot = -17.01357384833
-322000 ekin = 1.94543884879318 | erot = 3.3613066315754 | epot = -21.4649757180038 | etot = -16.1582302376352
-323000 ekin = 1.92582236335168 | erot = 2.08582462630249 | epot = -21.5020070864549 | etot = -17.4903600968007
-324000 ekin = 2.21385975174577 | erot = 2.45972054558752 | epot = -21.6040339423077 | etot = -16.9304536449744
-325000 ekin = 2.71973574551436 | erot = 2.37172075216282 | epot = -21.7154750081878 | etot = -16.6240185105106
-326000 ekin = 1.88834012476607 | erot = 1.92160793718507 | epot = -21.7697066104337 | etot = -17.9597585484825
-327000 ekin = 3.03100650626309 | erot = 1.66914039489952 | epot = -21.8474776692767 | etot = -17.1473307681141
-328000 ekin = 2.74123304387623 | erot = 1.9170666048058 | epot = -21.8856206551572 | etot = -17.2273210064752
-329000 ekin = 2.94158338898171 | erot = 3.13997083102765 | epot = -21.9406516192959 | etot = -15.8590973992865
-330000 ekin = 2.91669398329971 | erot = 2.01301123001111 | epot = -21.9369752911326 | etot = -17.0072700778218
-331000 ekin = 2.28417665381006 | erot = 2.04960167200569 | epot = -21.927160006304 | etot = -17.5933816804883
-332000 ekin = 2.4148148688836 | erot = 3.18178691603942 | epot = -21.9797962539673 | etot = -16.3831944690443
-333000 ekin = 2.45630818257634 | erot = 2.70954264697347 | epot = -22.0834375892948 | etot = -16.917586759745
-334000 ekin = 2.37347521855933 | erot = 2.99534828037212 | epot = -22.119902754337 | etot = -16.7510792554055
-335000 ekin = 2.11274250313861 | erot = 3.56585847378427 | epot = -22.1620352555629 | etot = -16.48343427864
-336000 ekin = 2.63429420241716 | erot = 2.12841745309053 | epot = -22.1384285356293 | etot = -17.3757168801216
-337000 ekin = 2.74014146566976 | erot = 2.73588205536329 | epot = -22.1194416289215 | etot = -16.6434181078884
-338000 ekin = 1.84480508690214 | erot = 2.23455733552335 | epot = -22.1965093971539 | etot = -18.1171469747284
-339000 ekin = 1.56183988387053 | erot = 2.489100411134 | epot = -22.2396203002948 | etot = -18.1886800052903
-340000 ekin = 1.46409027371678 | erot = 4.0512372950447 | epot = -22.1584645354502 | etot = -16.6431369666887
-341000 ekin = 1.68589245970878 | erot = 2.79353148184118 | epot = -22.1393063295445 | etot = -17.6598823879945
-342000 ekin = 1.9632055547669 | erot = 2.74455536956775 | epot = -22.2008946996018 | etot = -17.4931337752671
-343000 ekin = 2.66782090058793 | erot = 3.18156117072004 | epot = -22.2922370675599 | etot = -16.4428549962519
-344000 ekin = 1.78878469299216 | erot = 2.18063379585249 | epot = -22.3229742728833 | etot = -18.3535557840387
-345000 ekin = 1.540972096623 | erot = 1.85836807653953 | epot = -22.3669594635967 | etot = -18.9676192904341
-346000 ekin = 1.69306131915114 | erot = 1.80797582028411 | epot = -22.3312791976866 | etot = -18.8302420582514
-347000 ekin = 1.37617258934979 | erot = 2.61616357123582 | epot = -22.3534264320593 | etot = -18.3610902714737
-348000 ekin = 2.13829045790164 | erot = 2.85908731375532 | epot = -22.3464198630052 | etot = -17.3490420913483
-349000 ekin = 1.82945196641201 | erot = 1.97678849263654 | epot = -22.3619223728943 | etot = -18.5556819138458
-350000 ekin = 1.78944470920989 | erot = 2.50950790539659 | epot = -22.3467767277336 | etot = -18.0478241131271
-351000 ekin = 1.68749587286921 | erot = 2.81742906170281 | epot = -22.4171372510498 | etot = -17.9122123164778
-352000 ekin = 2.77021178817643 | erot = 2.15256178979697 | epot = -22.5877268787862 | etot = -17.6649533008128
-353000 ekin = 3.5651579503159 | erot = 1.46627940614144 | epot = -22.6396840781933 | etot = -17.608246721736
-354000 ekin = 3.44763260550689 | erot = 2.25092776011915 | epot = -22.5553143373262 | etot = -16.8567539717001
-355000 ekin = 2.03402845200418 | erot = 2.90906782343746 | epot = -22.5137132330461 | etot = -17.5706169576044
-356000 ekin = 2.10644486273696 | erot = 3.31938387624324 | epot = -22.5442634045104 | etot = -17.1184346655302
-357000 ekin = 2.76535001946383 | erot = 2.50873330135166 | epot = -22.52215971412 | etot = -17.2480763933045
-358000 ekin = 2.53751054023787 | erot = 2.26477084741189 | epot = -22.5103746530379 | etot = -17.7080932653881
-359000 ekin = 3.23570364771486 | erot = 2.52813698122051 | epot = -22.6019986378314 | etot = -16.838158008896
-360000 ekin = 2.59175576606819 | erot = 1.97223576668381 | epot = -22.6470028729806 | etot = -18.0830113402286
-361000 ekin = 2.61182361704566 | erot = 2.50385714239847 | epot = -22.6927829246934 | etot = -17.5771021652493
-362000 ekin = 2.38475515872101 | erot = 3.84233912950958 | epot = -22.6454854809905 | etot = -16.4183911927599
-363000 ekin = 2.88487115582968 | erot = 1.98709532428838 | epot = -22.5316518293815 | etot = -17.6596853492635
-364000 ekin = 2.24456282663807 | erot = 1.87857741688963 | epot = -22.4065988337859 | etot = -18.2834585902582
-365000 ekin = 2.04295690198209 | erot = 2.81008642631349 | epot = -22.2314366274422 | etot = -17.3783932991466
-366000 ekin = 2.266544192376 | erot = 1.95642386899595 | epot = -22.1933765521819 | etot = -17.97040849081
-367000 ekin = 2.81580114465084 | erot = 2.51878026336671 | epot = -22.2503978612043 | etot = -16.9158164531867
-368000 ekin = 2.81616947616975 | erot = 2.18673959088794 | epot = -22.3700662776457 | etot = -17.367157210588
-369000 ekin = 2.31685128708704 | erot = 2.8485166214536 | epot = -22.4347113127671 | etot = -17.2693434042264
-370000 ekin = 2.66633369096824 | erot = 2.10373843245294 | epot = -22.5097473869516 | etot = -17.7396752635304
-371000 ekin = 2.19554700980946 | erot = 3.61136788339347 | epot = -22.5751109079912 | etot = -16.7681960147883
-372000 ekin = 1.77355024694411 | erot = 3.42422008956619 | epot = -22.6682235461143 | etot = -17.470453209604
-373000 ekin = 2.14882393689494 | erot = 2.79102164241389 | epot = -22.7183823639386 | etot = -17.7785367846297
-374000 ekin = 2.69471790401649 | erot = 3.57888941010137 | epot = -22.8644350080836 | etot = -16.5908276939657
-375000 ekin = 2.40588229328688 | erot = 2.98559431132055 | epot = -22.9231560989464 | etot = -17.5316794943389
-376000 ekin = 3.36525975858234 | erot = 3.24749522030667 | epot = -22.9448546765658 | etot = -16.3320996976767
-377000 ekin = 3.1898535090454 | erot = 2.65440981370779 | epot = -22.8890189773608 | etot = -17.0447556546076
-378000 ekin = 1.54661929765086 | erot = 2.66304115784623 | epot = -22.8894135140088 | etot = -18.6797530585117
-379000 ekin = 1.93848939303329 | erot = 2.54534330055222 | epot = -22.9081180555037 | etot = -18.4242853619182
-380000 ekin = 2.66258042260528 | erot = 2.88895789126712 | epot = -22.9376621442708 | etot = -17.3861238303984
-381000 ekin = 2.95374671041029 | erot = 2.1769850563328 | epot = -22.9816080577256 | etot = -17.8508762909825
-382000 ekin = 2.58850292280408 | erot = 2.01885613358327 | epot = -22.9279053853416 | etot = -18.3205463289542
-383000 ekin = 2.01542491830335 | erot = 2.50444856286716 | epot = -22.9509700194999 | etot = -18.4310965383294
-384000 ekin = 2.10088918623931 | erot = 2.19861971638621 | epot = -22.9637245689725 | etot = -18.664215666347
-385000 ekin = 1.91381637067085 | erot = 1.63023926713733 | epot = -22.9798616984434 | etot = -19.4358060606352
-386000 ekin = 1.55997375471681 | erot = 1.35864886272388 | epot = -23.026401230456 | etot = -20.1077786130153
-387000 ekin = 2.21265030198491 | erot = 1.7501227932087 | epot = -23.0266356759123 | etot = -19.0638625807187
-388000 ekin = 1.98732621523102 | erot = 1.96003045102707 | epot = -22.9343684877508 | etot = -18.9870118214927
-389000 ekin = 2.5418388293764 | erot = 2.33933777400626 | epot = -22.9288764120935 | etot = -18.0476998087109
-390000 ekin = 2.07840415144685 | erot = 1.88714080084969 | epot = -22.8368099519711 | etot = -18.8712649996745
-391000 ekin = 1.85201287716429 | erot = 2.41309749069991 | epot = -22.8035614550317 | etot = -18.5384510871675
-392000 ekin = 2.19897450334475 | erot = 2.90002030847564 | epot = -22.8026053664846 | etot = -17.7036105546642
-393000 ekin = 2.15250422129825 | erot = 3.1954140871906 | epot = -22.8935871868038 | etot = -17.5456688783149
-394000 ekin = 1.99220043003136 | erot = 2.14720550675182 | epot = -22.8839525821639 | etot = -18.7445466453807
-395000 ekin = 2.03384825587122 | erot = 2.5026704188622 | epot = -22.9355340107645 | etot = -18.3990153360311
-396000 ekin = 2.14388612805494 | erot = 1.95887569078926 | epot = -23.0314147787906 | etot = -18.9286529599464
-397000 ekin = 2.39817268086959 | erot = 1.65198489715495 | epot = -23.1381610188687 | etot = -19.0880034408442
-398000 ekin = 3.5848529329223 | erot = 2.5137795193631 | epot = -23.2493671328086 | etot = -17.1507346805232
-399000 ekin = 2.65690410152896 | erot = 1.78815540583896 | epot = -23.3551071826471 | etot = -18.9100476752792
-400000 ekin = 2.5116972230557 | erot = 2.10904464709597 | epot = -23.4242760069967 | etot = -18.803534136845
-401000 ekin = 2.05111703519218 | erot = 2.15375363886755 | epot = -23.4796569613041 | etot = -19.2747862872443
-402000 ekin = 2.43372934314587 | erot = 2.11260100954187 | epot = -23.4682554876931 | etot = -18.9219251350053
-403000 ekin = 2.53598880596584 | erot = 2.81278076880176 | epot = -23.5378775828587 | etot = -18.1891080080911
-404000 ekin = 2.18194702425602 | erot = 2.63711249102604 | epot = -23.6244518702206 | etot = -18.8053923549385
-405000 ekin = 2.45121967393562 | erot = 2.40500763090291 | epot = -23.6357713162683 | etot = -18.7795440114298
-406000 ekin = 2.21958671378093 | erot = 2.24922226746756 | epot = -23.6553601287 | etot = -19.1865511474515
-407000 ekin = 1.98564574231222 | erot = 2.77863717556005 | epot = -23.5607032705187 | etot = -18.7964203526464
-408000 ekin = 2.57646591315375 | erot = 2.58095218000659 | epot = -23.4398366413677 | etot = -18.2824185482073
-409000 ekin = 2.36945583486912 | erot = 2.25935935813466 | epot = -23.3294611001761 | etot = -18.7006459071724
-410000 ekin = 2.02254604345491 | erot = 1.96483214055515 | epot = -23.3122760741247 | etot = -19.3248978901146
-411000 ekin = 1.87895167522371 | erot = 2.65152784802951 | epot = -23.2919254735047 | etot = -18.7614459502515
-412000 ekin = 1.99369299492691 | erot = 2.68971636909523 | epot = -23.2559513781021 | etot = -18.57254201408
-413000 ekin = 2.38900558877156 | erot = 2.64564764432049 | epot = -23.2013938450539 | etot = -18.1667406119618
-414000 ekin = 2.42764300748033 | erot = 1.75174590229272 | epot = -23.1266922276306 | etot = -18.9473033178576
-415000 ekin = 2.76414124953308 | erot = 2.44215852210494 | epot = -23.1817305186064 | etot = -17.9754307469683
-416000 ekin = 2.08280868301927 | erot = 2.76578542751831 | epot = -23.1905832299196 | etot = -18.341989119382
-417000 ekin = 1.99968890800012 | erot = 1.95787693284286 | epot = -23.194417716001 | etot = -19.236851875158
-418000 ekin = 2.38298881868294 | erot = 2.55898711987873 | epot = -23.1586352965619 | etot = -18.2166593580002
-419000 ekin = 2.9839633883085 | erot = 2.57065203496089 | epot = -23.0544780894577 | etot = -17.4998626661883
-420000 ekin = 2.60178854557762 | erot = 2.46052060802045 | epot = -22.9622762729971 | etot = -17.899967119399
-421000 ekin = 2.51720276737396 | erot = 1.77804167911051 | epot = -22.9515897224038 | etot = -18.6563452759193
-422000 ekin = 2.7320348139792 | erot = 1.67298118116889 | epot = -22.9404137463627 | etot = -18.5353977512146
-423000 ekin = 2.13282380031375 | erot = 2.54987675813572 | epot = -22.8157706530705 | etot = -18.133070094621
-424000 ekin = 1.90610672595356 | erot = 2.31894231724673 | epot = -22.7787002443962 | etot = -18.553651201196
-425000 ekin = 2.37366400687573 | erot = 1.95578603620107 | epot = -22.7873996262579 | etot = -18.4579495831811
-426000 ekin = 2.23502410344739 | erot = 2.60951465135819 | epot = -22.8069525247999 | etot = -17.9624137699943
-427000 ekin = 1.88572309905852 | erot = 2.12675775194484 | epot = -22.973782602072 | etot = -18.9613017510686
-428000 ekin = 1.93180562731872 | erot = 2.45432362930894 | epot = -23.1062681387344 | etot = -18.7201388821067
-429000 ekin = 1.72618205037519 | erot = 2.1638575670951 | epot = -23.1203764425356 | etot = -19.2303368250654
-430000 ekin = 2.31236502680075 | erot = 2.14057167953237 | epot = -23.127316365141 | etot = -18.6743796588079
-431000 ekin = 2.45859340033276 | erot = 2.41557475448707 | epot = -23.137683007962 | etot = -18.2635148531422
-432000 ekin = 2.80043339920945 | erot = 2.19140888866301 | epot = -23.1459051340744 | etot = -18.1540628462019
-433000 ekin = 2.2038223816989 | erot = 1.62239062651454 | epot = -23.1902054552061 | etot = -19.3639924469927
-434000 ekin = 2.59117398719482 | erot = 2.35262979682601 | epot = -23.2174180769097 | etot = -18.2736142928889
-435000 ekin = 2.29283868462832 | erot = 2.54026007379789 | epot = -23.1968654207439 | etot = -18.3637666623176
-436000 ekin = 2.43256920688117 | erot = 2.74968424233253 | epot = -23.2466230085986 | etot = -18.0643695593849
-437000 ekin = 1.64425125112848 | erot = 3.23329270267647 | epot = -23.2380191669749 | etot = -18.3604752131699
-438000 ekin = 1.56124620606823 | erot = 2.60252333491232 | epot = -23.1341667906033 | etot = -18.9703972496228
-439000 ekin = 2.30501653948793 | erot = 1.93890022921162 | epot = -23.14170715719 | etot = -18.8977903884904
-440000 ekin = 2.52023257151789 | erot = 3.04669715760005 | epot = -23.2021590525686 | etot = -17.6352293234507
-441000 ekin = 2.79903748157629 | erot = 2.54578114158762 | epot = -23.1760357267403 | etot = -17.8312171035764
-442000 ekin = 2.93503932875119 | erot = 2.87674150367343 | epot = -23.1192988997858 | etot = -17.3075180673612
-443000 ekin = 1.96853850230447 | erot = 1.76444304280728 | epot = -23.0474504745021 | etot = -19.3144689293904
-444000 ekin = 2.00740903163919 | erot = 2.25338146232896 | epot = -22.9768126386128 | etot = -18.7160221446446
-445000 ekin = 2.22543241532629 | erot = 2.06325853122729 | epot = -22.8128736901554 | etot = -18.5241827436018
-446000 ekin = 2.44497213168066 | erot = 2.37296472072563 | epot = -22.7182187420116 | etot = -17.9002818896053
-447000 ekin = 2.27682912672612 | erot = 2.40590062157627 | epot = -22.73821768508 | etot = -18.0554879367776
-448000 ekin = 2.17717815648414 | erot = 1.94002353369628 | epot = -22.8515885285926 | etot = -18.7343868384122
-449000 ekin = 2.21957974285234 | erot = 2.34288028472299 | epot = -22.9413256171992 | etot = -18.3788655896239
-450000 ekin = 2.75054329798646 | erot = 1.97942707751151 | epot = -22.8960066852305 | etot = -18.1660363097325
-451000 ekin = 2.21127283509867 | erot = 2.13383865709095 | epot = -22.93012845553 | etot = -18.5850169633403
-452000 ekin = 2.54342208027875 | erot = 2.35725031977164 | epot = -22.9678192920236 | etot = -18.0671468919732
-453000 ekin = 2.22826691368246 | erot = 1.78505555998555 | epot = -22.9525856519538 | etot = -18.9392631782858
-454000 ekin = 2.43963081757063 | erot = 2.59545869820689 | epot = -22.8816014548474 | etot = -17.8465119390699
-455000 ekin = 2.04579285921012 | erot = 2.79600798010941 | epot = -22.6671256943706 | etot = -17.8253248550511
-456000 ekin = 2.02054568037702 | erot = 2.5142933737518 | epot = -22.4807651427491 | etot = -17.9459260886202
-457000 ekin = 2.62427297855768 | erot = 2.43881475758852 | epot = -22.3628471473124 | etot = -17.2997594111662
-458000 ekin = 2.00982157063058 | erot = 1.99237218757745 | epot = -22.2563036448067 | etot = -18.2541098865987
-459000 ekin = 1.75248702434071 | erot = 2.49686008961238 | epot = -22.2467888503062 | etot = -17.9974417363531
-460000 ekin = 1.91910131837566 | erot = 2.07619395094217 | epot = -22.2400567481829 | etot = -18.2447614788651
-461000 ekin = 1.56844353839394 | erot = 1.28973659789019 | epot = -22.2093526564538 | etot = -19.3511725201697
-462000 ekin = 2.45174884293064 | erot = 1.36031689293857 | epot = -22.3089787954009 | etot = -18.4969130595317
-463000 ekin = 2.64349839520108 | erot = 2.07831354185085 | epot = -22.4300376076151 | etot = -17.7082256705631
-464000 ekin = 2.67299819724031 | erot = 3.73615881795558 | epot = -22.554470130186 | etot = -16.1453131149901
-465000 ekin = 1.95390361110071 | erot = 2.23920710641231 | epot = -22.7384686297881 | etot = -18.545357912275
-466000 ekin = 2.13348556167989 | erot = 2.96280610170109 | epot = -22.8443072066537 | etot = -17.7480155432727
-467000 ekin = 2.46613760277875 | erot = 2.11616591175904 | epot = -23.0265043956358 | etot = -18.444200881098
-468000 ekin = 1.99036864211387 | erot = 1.62858187482038 | epot = -23.0961237334908 | etot = -19.4771732165565
-469000 ekin = 2.49659836745282 | erot = 2.63661728128629 | epot = -23.1411267023576 | etot = -18.0079110536185
-470000 ekin = 2.92199371715687 | erot = 3.21712399422296 | epot = -23.1457817109815 | etot = -17.0066639996017
-471000 ekin = 2.36477645073574 | erot = 1.72314859686431 | epot = -23.1045733261495 | etot = -19.0166482785494
-472000 ekin = 2.18519498855062 | erot = 2.00240720258206 | epot = -23.072627104452 | etot = -18.8850249133193
-473000 ekin = 2.3714321613692 | erot = 2.86124663404655 | epot = -23.0328429128019 | etot = -17.8001641173862
-474000 ekin = 2.1857949588469 | erot = 2.60051446256873 | epot = -22.9136735669303 | etot = -18.1273641455147
-475000 ekin = 2.39661135768768 | erot = 2.01358694537797 | epot = -22.813046501162 | etot = -18.4028481980963
-476000 ekin = 2.10676579065005 | erot = 2.60327856915634 | epot = -22.8119267991277 | etot = -18.1018824393213
-477000 ekin = 2.53295314095718 | erot = 3.55510942450984 | epot = -22.7955031957515 | etot = -16.7074406302845
-478000 ekin = 2.40630114318287 | erot = 2.73236241457618 | epot = -22.7034337758127 | etot = -17.5647702180536
-479000 ekin = 1.27745698905519 | erot = 2.99245403250463 | epot = -22.6605920931777 | etot = -18.3906810716179
-480000 ekin = 1.82390564518045 | erot = 2.13920354248295 | epot = -22.6299626931083 | etot = -18.6668535054449
-481000 ekin = 2.3880478628611 | erot = 3.18399864702822 | epot = -22.6553769169915 | etot = -17.0833304071022
-482000 ekin = 3.20116727691415 | erot = 2.41976760575225 | epot = -22.6125762236254 | etot = -16.991641340959
-483000 ekin = 3.03846588981692 | erot = 2.48627946336888 | epot = -22.5774232520165 | etot = -17.0526778988307
-484000 ekin = 2.70181776439228 | erot = 2.52677846233176 | epot = -22.6070502809988 | etot = -17.3784540542748
-485000 ekin = 3.27224317472663 | erot = 2.42431335826243 | epot = -22.5997277235211 | etot = -16.9031711905321
-486000 ekin = 1.96596043103987 | erot = 1.75891125021975 | epot = -22.642547970919 | etot = -18.9176762896594
-487000 ekin = 2.6234378417876 | erot = 2.50755895035553 | epot = -22.7339556642929 | etot = -17.6029588721497
-488000 ekin = 1.75208074499658 | erot = 2.6448687233026 | epot = -22.7917400975639 | etot = -18.3947906292648
-489000 ekin = 2.08733298303259 | erot = 2.9523180967106 | epot = -22.881879447047 | etot = -17.8422283673038
-490000 ekin = 2.30760030156363 | erot = 2.33161319100248 | epot = -22.8847649865187 | etot = -18.2455514939526
-491000 ekin = 2.48196214295004 | erot = 2.59523958504393 | epot = -22.8776771178079 | etot = -17.800475389814
-492000 ekin = 3.28209206383218 | erot = 2.1852502939697 | epot = -22.8577625078557 | etot = -17.3904201500538
-493000 ekin = 3.37967323337949 | erot = 2.35355143859173 | epot = -22.8047552632571 | etot = -17.0715305912858
-494000 ekin = 3.57464120696614 | erot = 2.24853455202993 | epot = -22.8042956353342 | etot = -16.9811198763381
-495000 ekin = 2.5052992174061 | erot = 2.15850924694968 | epot = -22.7996067752132 | etot = -18.1357983108574
-496000 ekin = 1.95429188426678 | erot = 3.5825937389492 | epot = -22.837298805698 | etot = -17.3004131824821
-497000 ekin = 2.22186292996358 | erot = 2.46502235984734 | epot = -22.8432554612651 | etot = -18.1563701714542
-498000 ekin = 1.72648192614392 | erot = 2.39641281876546 | epot = -22.7792810810776 | etot = -18.6563863361682
-499000 ekin = 2.44591165293457 | erot = 2.82720242160824 | epot = -22.7953427712295 | etot = -17.5222286966867
-500000 ekin = 2.7851302139546 | erot = 2.23270136622152 | epot = -22.8991185931508 | etot = -17.8812870129746
-501000 ekin = 2.99439211318652 | erot = 1.97783069072832 | epot = -22.9279475016441 | etot = -17.9557246977292
-502000 ekin = 2.9862206030979 | erot = 1.79973926744011 | epot = -22.956155459855 | etot = -18.170195589317
-503000 ekin = 2.51500932637374 | erot = 2.88863666961797 | epot = -22.9858023469845 | etot = -17.5821563509928
-504000 ekin = 2.84387999289216 | erot = 2.69340549636984 | epot = -22.9170131486245 | etot = -17.3797276593625
-505000 ekin = 2.95569075243612 | erot = 2.602585876956 | epot = -22.9907249028698 | etot = -17.4324482734777
-506000 ekin = 2.19812159740513 | erot = 1.96718410179931 | epot = -23.0318373952185 | etot = -18.8665316960141
-507000 ekin = 2.26250501037088 | erot = 2.70461320689487 | epot = -22.9974394720575 | etot = -18.0303212547917
-508000 ekin = 2.63634784309456 | erot = 2.05036585895923 | epot = -23.0090804345496 | etot = -18.3223667324958
-509000 ekin = 2.94151668821484 | erot = 2.91160221114196 | epot = -23.0621014211554 | etot = -17.2089825217986
-510000 ekin = 2.26258273420884 | erot = 2.8155823326395 | epot = -23.1767418648115 | etot = -18.0985767979631
-511000 ekin = 2.89871784417207 | erot = 2.15651428734314 | epot = -23.2992796007865 | etot = -18.2440474692713
-512000 ekin = 2.18241701331153 | erot = 2.32471024525139 | epot = -23.3744961479659 | etot = -18.867368889403
-513000 ekin = 1.69086971293502 | erot = 2.8783745660792 | epot = -23.3843289700052 | etot = -18.8150846909909
-514000 ekin = 1.72546832120935 | erot = 2.33325616873572 | epot = -23.3798363194193 | etot = -19.3211118294743
-515000 ekin = 1.99840202228396 | erot = 1.80255577214453 | epot = -23.3747953532199 | etot = -19.5738375587914
-516000 ekin = 3.02853898966319 | erot = 1.54004582498168 | epot = -23.3386782444955 | etot = -18.7700934298506
-517000 ekin = 2.46344499126943 | erot = 2.11388687673044 | epot = -23.3135548350045 | etot = -18.7362229670046
-518000 ekin = 2.0362169291028 | erot = 2.51796163147274 | epot = -23.2504637438686 | etot = -18.6962851832931
-519000 ekin = 1.58660977959654 | erot = 1.63211831489779 | epot = -23.2081782818072 | etot = -19.9894501873129
-520000 ekin = 2.16318611090781 | erot = 1.89658879288914 | epot = -23.2096974204855 | etot = -19.1499225166885
-521000 ekin = 1.97684804456375 | erot = 2.08731550434085 | epot = -23.2527315496486 | etot = -19.188568000744
-522000 ekin = 2.69827007409924 | erot = 2.19560826391663 | epot = -23.3133573112007 | etot = -18.4194789731848
-523000 ekin = 2.2478363305578 | erot = 1.67442261891177 | epot = -23.3604551637841 | etot = -19.4381962143146
-524000 ekin = 2.34895041229461 | erot = 2.10078601700867 | epot = -23.381233923661 | etot = -18.9314974943577
-525000 ekin = 2.13155817393156 | erot = 2.07239357304026 | epot = -23.4395046885398 | etot = -19.235552941568
-526000 ekin = 2.50234900291801 | erot = 2.25431525777582 | epot = -23.4988198653879 | etot = -18.7421556046941
-527000 ekin = 3.03511403104629 | erot = 1.80504692374136 | epot = -23.5562539149297 | etot = -18.7160929601421
-528000 ekin = 2.56074044727573 | erot = 2.54331285469023 | epot = -23.5735936308822 | etot = -18.4695403289162
-529000 ekin = 2.37500349152887 | erot = 1.93006279746846 | epot = -23.5580125050353 | etot = -19.252946216038
-530000 ekin = 3.34194424343389 | erot = 3.41373524710891 | epot = -23.4507267657596 | etot = -16.6950472752168
-531000 ekin = 2.42341072166937 | erot = 2.35978455298084 | epot = -23.1501712562452 | etot = -18.366975981595
-532000 ekin = 2.58886764526949 | erot = 1.86996947608086 | epot = -23.1663546344342 | etot = -18.7075175130839
-533000 ekin = 2.18022742299593 | erot = 2.16045486833456 | epot = -23.380637574335 | etot = -19.0399552830045
-534000 ekin = 2.34791679374047 | erot = 2.03855517230123 | epot = -23.463831563993 | etot = -19.0773595979513
-535000 ekin = 2.37817813408508 | erot = 2.07397219148902 | epot = -23.4832900392636 | etot = -19.0311397136895
-536000 ekin = 2.46210672665338 | erot = 1.8947790016655 | epot = -23.4672059982835 | etot = -19.1103202699646
-537000 ekin = 1.71186030024847 | erot = 2.1344462698512 | epot = -23.5555571897054 | etot = -19.7092506196057
-538000 ekin = 2.16671541009104 | erot = 2.76559932728314 | epot = -23.6609154290595 | etot = -18.7286006916853
-539000 ekin = 2.16621132370208 | erot = 2.29104148484627 | epot = -23.7377569804062 | etot = -19.2805041718579
-540000 ekin = 2.37610335621453 | erot = 1.63780764528448 | epot = -23.7325177726622 | etot = -19.7186067711632
-541000 ekin = 2.61201541528826 | erot = 2.52498155703037 | epot = -23.6623419839272 | etot = -18.5253450116085
-542000 ekin = 2.72898292667725 | erot = 2.10989431729706 | epot = -23.7000798212983 | etot = -18.861202577324
-543000 ekin = 2.72070152721044 | erot = 1.85641764017256 | epot = -23.6069628280622 | etot = -19.0298436606792
-544000 ekin = 2.11779438939827 | erot = 1.50576740930398 | epot = -23.5826778503359 | etot = -19.9591160516337
-545000 ekin = 1.70778076743634 | erot = 2.56995673058895 | epot = -23.583343914622 | etot = -19.3056064165967
-546000 ekin = 2.3805758278215 | erot = 1.86648142267507 | epot = -23.6114100683877 | etot = -19.3643528178911
-547000 ekin = 2.45245186799104 | erot = 2.45758854207408 | epot = -23.6611856045782 | etot = -18.7511451945131
-548000 ekin = 2.39042546399151 | erot = 2.39603897463391 | epot = -23.6735607421256 | etot = -18.8870963035002
-549000 ekin = 2.59234094316699 | erot = 2.03286284306236 | epot = -23.6646331709071 | etot = -19.0394293846778
-550000 ekin = 1.99320521419403 | erot = 1.84894458030441 | epot = -23.6669378249973 | etot = -19.8247880304988
-551000 ekin = 2.44898809443739 | erot = 2.0219242208942 | epot = -23.6235443659669 | etot = -19.1526320506353
-552000 ekin = 2.69502802037877 | erot = 1.40870700355959 | epot = -23.4610294466586 | etot = -19.3572944227202
-553000 ekin = 1.76133393557171 | erot = 2.61023484195893 | epot = -23.254624102607 | etot = -18.8830553250764
-554000 ekin = 2.30411800065654 | erot = 2.33064249173903 | epot = -23.2181242479504 | etot = -18.5833637555548
-555000 ekin = 3.27047384641377 | erot = 1.6422371773255 | epot = -23.1973795659522 | etot = -18.2846685422129
-556000 ekin = 2.90314776795354 | erot = 2.59897046564306 | epot = -23.1460736374982 | etot = -17.6439554039016
-557000 ekin = 2.91673821282758 | erot = 3.16411852075219 | epot = -23.1459806883625 | etot = -17.0651239547827
-558000 ekin = 2.82902946234823 | erot = 2.71147602500681 | epot = -23.1195640745749 | etot = -17.5790585872199
-559000 ekin = 2.44501247164481 | erot = 3.2946921444891 | epot = -23.1638653139107 | etot = -17.4241606977768
-560000 ekin = 2.31903153876872 | erot = 2.34794389762528 | epot = -23.1221343768987 | etot = -18.4551589405047
-561000 ekin = 2.04778211145284 | erot = 2.88230317636058 | epot = -23.0254469759625 | etot = -18.0953616881491
-562000 ekin = 2.23097749779459 | erot = 3.71637560430596 | epot = -22.8954878936692 | etot = -16.9481347915687
-563000 ekin = 3.13589796296721 | erot = 2.30360204009239 | epot = -22.9672461823823 | etot = -17.5277461793227
-564000 ekin = 2.43468506100309 | erot = 2.37780089042927 | epot = -22.9400399192094 | etot = -18.127553967777
-565000 ekin = 2.74707381978168 | erot = 2.07635638038451 | epot = -22.9404100305402 | etot = -18.116979830374
-566000 ekin = 2.4222424655432 | erot = 2.23675573588529 | epot = -22.964317030412 | etot = -18.3053188289835
-567000 ekin = 2.66075150820169 | erot = 2.00813116398473 | epot = -23.0598382212572 | etot = -18.3909555490708
-568000 ekin = 3.04180913535304 | erot = 1.98452490185762 | epot = -23.1129541055894 | etot = -18.0866200683787
-569000 ekin = 3.57499094364799 | erot = 2.06992850387417 | epot = -23.117960007112 | etot = -17.4730405595898
-570000 ekin = 2.66020768003306 | erot = 2.34012507933247 | epot = -23.1339632056245 | etot = -18.133630446259
-571000 ekin = 1.94924082891001 | erot = 2.84220462440654 | epot = -23.0609933320748 | etot = -18.2695478787583
-572000 ekin = 2.41536650984725 | erot = 2.40871845587551 | epot = -23.0560879925718 | etot = -18.232003026849
-573000 ekin = 1.75696177901838 | erot = 2.31680084915611 | epot = -23.107424588529 | etot = -19.0336619603545
-574000 ekin = 2.1071071848933 | erot = 2.59270710144433 | epot = -23.1966129698341 | etot = -18.4967986834965
-575000 ekin = 2.37668274547159 | erot = 2.79832262601946 | epot = -23.2697902014998 | etot = -18.0947848300088
-576000 ekin = 2.17648663043414 | erot = 3.28534323951364 | epot = -23.3035961850707 | etot = -17.8417663151229
-577000 ekin = 2.48653402473871 | erot = 2.29382004189646 | epot = -23.3348256872303 | etot = -18.5544716205951
-578000 ekin = 2.63497646120015 | erot = 2.38541222697017 | epot = -23.3938829535157 | etot = -18.3734942653454
-579000 ekin = 2.68807604490538 | erot = 1.70832449354964 | epot = -23.3711370904455 | etot = -18.9747365519905
-580000 ekin = 2.35405412912148 | erot = 2.8553242408976 | epot = -23.3804498064804 | etot = -18.1710714364613
-581000 ekin = 2.45622900796811 | erot = 2.60461398742566 | epot = -23.3507481421638 | etot = -18.28990514677
-582000 ekin = 2.33821855888559 | erot = 3.20610340688907 | epot = -23.4193095100182 | etot = -17.8749875442436
-583000 ekin = 1.96183085357235 | erot = 2.81826367270291 | epot = -23.5872275727996 | etot = -18.8071330465243
-584000 ekin = 2.00096559581716 | erot = 1.71662185522173 | epot = -23.6766993596687 | etot = -19.9591119086298
-585000 ekin = 2.2650842350347 | erot = 2.08204874292297 | epot = -23.7234738719865 | etot = -19.3763408940288
-586000 ekin = 2.20207640113325 | erot = 1.96861811478536 | epot = -23.6859240119471 | etot = -19.5152294960285
-587000 ekin = 3.67938790357027 | erot = 1.82484412869377 | epot = -23.6634672548209 | etot = -18.1592352225569
-588000 ekin = 3.48089636122829 | erot = 2.30691916064612 | epot = -23.5643712718911 | etot = -17.7765557500167
-589000 ekin = 2.63030533099327 | erot = 2.9702466869305 | epot = -23.3767694123201 | etot = -17.7762173943963
-590000 ekin = 1.60813837628253 | erot = 2.03263132264272 | epot = -23.1946522249358 | etot = -19.5538825260106
-591000 ekin = 1.81653381805571 | erot = 1.75591263591366 | epot = -23.1302877005862 | etot = -19.5578412466168
-592000 ekin = 2.57247249135485 | erot = 2.59257155085885 | epot = -23.1533569826366 | etot = -17.9883129404229
-593000 ekin = 2.43678836763256 | erot = 1.78797409267748 | epot = -23.1035527853187 | etot = -18.8787903250087
-594000 ekin = 2.12126425466624 | erot = 2.16319102375819 | epot = -23.0537965790237 | etot = -18.7693413005993
-595000 ekin = 2.61494655403376 | erot = 2.04015446622256 | epot = -23.041588630948 | etot = -18.3864876106917
-596000 ekin = 2.58385979830463 | erot = 2.125984026295 | epot = -23.0987578414776 | etot = -18.388914016878
-597000 ekin = 3.0356528884646 | erot = 3.13920569000609 | epot = -23.0959220060406 | etot = -16.92106342757
-598000 ekin = 3.448018111133 | erot = 2.86438132305443 | epot = -23.1524961324829 | etot = -16.8400966982954
-599000 ekin = 2.14568317629689 | erot = 3.49762367929462 | epot = -23.1236320419091 | etot = -17.4803251863176
-600000 ekin = 2.20856388598401 | erot = 2.50873295237986 | epot = -23.1229244675557 | etot = -18.4056276291918
-601000 ekin = 2.82305805419651 | erot = 2.82785171484619 | epot = -23.093817009667 | etot = -17.4429072406243
-602000 ekin = 2.33756515640057 | erot = 2.3814563165261 | epot = -23.0592036595801 | etot = -18.3401821866535
-603000 ekin = 1.93163217766375 | erot = 1.95544716703194 | epot = -22.941151667404 | etot = -19.0540723227083
-604000 ekin = 2.67918576808855 | erot = 3.14415640026539 | epot = -22.9119901406973 | etot = -17.0886479723434
-605000 ekin = 2.72017891571417 | erot = 2.06410352610178 | epot = -22.9250944568005 | etot = -18.1408120149845
-606000 ekin = 2.99653903957879 | erot = 2.03201724640129 | epot = -22.8426486789921 | etot = -17.814092393012
-607000 ekin = 2.88290327274547 | erot = 2.37629823895312 | epot = -22.8265624505584 | etot = -17.5673609388598
-608000 ekin = 3.6564890765792 | erot = 2.46096427245297 | epot = -22.7637531347954 | etot = -16.6462997857633
-609000 ekin = 2.67772613172483 | erot = 2.28052588350936 | epot = -22.784032519386 | etot = -17.8257805041518
-610000 ekin = 2.96660977711584 | erot = 2.13935236193287 | epot = -22.7753012812081 | etot = -17.6693391421594
-611000 ekin = 3.84936812341098 | erot = 2.13515328821562 | epot = -22.7555358965927 | etot = -16.7710144849661
-612000 ekin = 2.85991416578252 | erot = 2.46799936153364 | epot = -22.6670923038619 | etot = -17.3391787765458
-613000 ekin = 2.93458428860956 | erot = 2.15612272200133 | epot = -22.6620509726505 | etot = -17.5713439620396
-614000 ekin = 2.80109550846435 | erot = 2.03413630963325 | epot = -22.735929073337 | etot = -17.9006972552394
-615000 ekin = 2.29275572188425 | erot = 2.37295436060996 | epot = -22.8265717932651 | etot = -18.1608617107709
-616000 ekin = 1.78880182339297 | erot = 2.46512387757483 | epot = -22.9181914142038 | etot = -18.664265713236
-617000 ekin = 2.58548247747108 | erot = 2.53734413400793 | epot = -22.9371325341202 | etot = -17.8143059226412
-618000 ekin = 2.31891017470357 | erot = 2.68587322473765 | epot = -22.8737927646705 | etot = -17.8690093652293
-619000 ekin = 1.95260275466613 | erot = 2.00546202293513 | epot = -22.8346556656307 | etot = -18.8765908880295
-620000 ekin = 2.9312355259843 | erot = 2.17154966265513 | epot = -22.9093263040915 | etot = -17.806541115452
-621000 ekin = 2.92251791603671 | erot = 1.69365790820559 | epot = -22.9491849521548 | etot = -18.3330091279125
-622000 ekin = 2.04583493083921 | erot = 2.52347309118728 | epot = -22.8885087146283 | etot = -18.3192006926018
-623000 ekin = 1.97949309574552 | erot = 3.07796024634624 | epot = -22.899088756596 | etot = -17.8416354145043
-624000 ekin = 2.09648243468335 | erot = 2.65430331108241 | epot = -22.914733999871 | etot = -18.1639482541052
-625000 ekin = 2.53179488470072 | erot = 2.36095144458489 | epot = -22.9722766139489 | etot = -18.0795302846633
-626000 ekin = 2.71471201325311 | erot = 2.038002303651 | epot = -23.0006194176227 | etot = -18.2479051007186
-627000 ekin = 2.22374294193216 | erot = 2.35282114621755 | epot = -22.9588355159151 | etot = -18.3822714277654
-628000 ekin = 2.28003968408293 | erot = 2.28859673286464 | epot = -22.8537881524811 | etot = -18.2851517355335
-629000 ekin = 2.52123014813329 | erot = 1.89624895610832 | epot = -22.7908976494591 | etot = -18.3734185452175
-630000 ekin = 3.09551469183927 | erot = 2.51634259883875 | epot = -22.7156574639271 | etot = -17.1038001732491
-631000 ekin = 2.38491234780997 | erot = 3.31746706623938 | epot = -22.7274824388449 | etot = -17.0251030247955
-632000 ekin = 2.58509546960735 | erot = 2.52764681234154 | epot = -22.6801845001954 | etot = -17.5674422182465
-633000 ekin = 2.43450196234921 | erot = 1.9074646477535 | epot = -22.6545806388637 | etot = -18.312614028761
-634000 ekin = 2.22577935817066 | erot = 2.00781737526926 | epot = -22.5723806994747 | etot = -18.3387839660348
-635000 ekin = 2.21833116743445 | erot = 1.98256884900851 | epot = -22.5422908112103 | etot = -18.3413907947673
-636000 ekin = 2.25207449335774 | erot = 2.77890466668274 | epot = -22.5736742647701 | etot = -17.5426951047296
-637000 ekin = 1.94359576469155 | erot = 2.6121109986752 | epot = -22.6035657643129 | etot = -18.0478590009461
-638000 ekin = 2.53947002676468 | erot = 3.14006412371943 | epot = -22.5826147275244 | etot = -16.9030805770402
-639000 ekin = 2.37745481188141 | erot = 2.49540365345358 | epot = -22.5449630195302 | etot = -17.6721045541952
-640000 ekin = 2.08212454926531 | erot = 2.21940536991445 | epot = -22.453303862966 | etot = -18.1517739437862
-641000 ekin = 2.47971433110368 | erot = 3.55852071727848 | epot = -22.3500233136602 | etot = -16.3117882652781
-642000 ekin = 3.38958957156561 | erot = 2.18184701440171 | epot = -22.2389727056174 | etot = -16.6675361196501
-643000 ekin = 2.84881174665207 | erot = 2.413254877821 | epot = -22.1927147648616 | etot = -16.9306481403886
-644000 ekin = 2.9788163296922 | erot = 1.93799042516405 | epot = -22.1764728944767 | etot = -17.2596661396204
-645000 ekin = 4.12550859701587 | erot = 1.89960014649319 | epot = -22.1706973334318 | etot = -16.1455885899228
-646000 ekin = 2.52696357860359 | erot = 2.00637360005821 | epot = -22.1102258356952 | etot = -17.5768886570333
-647000 ekin = 2.55512268942677 | erot = 2.20922204555245 | epot = -22.1538572894812 | etot = -17.389512554502
-648000 ekin = 3.02957533574521 | erot = 2.11325139659861 | epot = -22.1575349215939 | etot = -17.0147081892501
-649000 ekin = 2.58453912449214 | erot = 3.20631221677863 | epot = -22.1339073532352 | etot = -16.3430560119644
-650000 ekin = 3.77204744414227 | erot = 2.43066777037188 | epot = -22.0837500061792 | etot = -15.8810347916651
-651000 ekin = 3.31369677202991 | erot = 2.36221103045568 | epot = -21.9243902112032 | etot = -16.2484824087176
-652000 ekin = 2.49262898649827 | erot = 3.02155153905954 | epot = -21.7253342697997 | etot = -16.2111537442419
-653000 ekin = 2.82559687485827 | erot = 2.53899564631137 | epot = -21.7211782659414 | etot = -16.3565857447718
-654000 ekin = 2.35170683287638 | erot = 2.15925543988734 | epot = -21.9219546077978 | etot = -17.4109923350341
-655000 ekin = 2.2746913368331 | erot = 2.12498780379593 | epot = -21.9020101665877 | etot = -17.5023310259586
-656000 ekin = 2.33856358324454 | erot = 2.10525554685067 | epot = -21.9227166217961 | etot = -17.4788974917008
-657000 ekin = 2.74434355807405 | erot = 2.19006149870653 | epot = -22.1368388094875 | etot = -17.2024337527069
-658000 ekin = 3.04721032533817 | erot = 2.59752520159664 | epot = -22.2936626687419 | etot = -16.6489271418071
-659000 ekin = 2.86427564828999 | erot = 3.42151988715138 | epot = -22.2986314842237 | etot = -16.0128359487823
-660000 ekin = 2.92506899234012 | erot = 1.63381738879488 | epot = -22.3375917964994 | etot = -17.7787054153644
-661000 ekin = 3.22051797741487 | erot = 1.86658559874782 | epot = -22.4692759662967 | etot = -17.382172390134
-662000 ekin = 3.06008561550976 | erot = 2.20194497946945 | epot = -22.5616874184536 | etot = -17.2996568234744
-663000 ekin = 1.91383924631387 | erot = 2.47155788641765 | epot = -22.6270449564058 | etot = -18.2416478236743
-664000 ekin = 1.43175220258741 | erot = 1.36481827202384 | epot = -22.714938601816 | etot = -19.9183681272047
-665000 ekin = 1.55751729325324 | erot = 2.30904543593978 | epot = -22.7903483651339 | etot = -18.9237856359409
-666000 ekin = 2.44554812999981 | erot = 1.7728381640758 | epot = -22.9292683336281 | etot = -18.7108820395525
-667000 ekin = 2.81292959120154 | erot = 2.33182461186713 | epot = -23.1152300896738 | etot = -17.9704758866051
-668000 ekin = 2.71701517852366 | erot = 3.1927510370022 | epot = -23.1898047541379 | etot = -17.2800385386121
-669000 ekin = 3.4211844979108 | erot = 2.4483988547294 | epot = -23.2367567149657 | etot = -17.3671733623255
-670000 ekin = 2.540272537006 | erot = 1.98108817711494 | epot = -23.1773017073799 | etot = -18.655940993259
-671000 ekin = 2.38054183576284 | erot = 2.98341127846263 | epot = -23.1403357669317 | etot = -17.7763826527062
-672000 ekin = 3.02714775234025 | erot = 2.54429912094893 | epot = -23.1240813931427 | etot = -17.5526345198536
-673000 ekin = 3.42342714962536 | erot = 2.36764796314287 | epot = -23.0365834633316 | etot = -17.2455083505634
-674000 ekin = 3.1787369792725 | erot = 2.10003598211897 | epot = -22.9565366380298 | etot = -17.6777636766383
-675000 ekin = 2.35379506516488 | erot = 1.53509045481238 | epot = -22.8504434741329 | etot = -18.9615579541557
-676000 ekin = 2.44888744246419 | erot = 2.24653163842729 | epot = -22.7725645250621 | etot = -18.0771454441706
-677000 ekin = 2.75831894151647 | erot = 1.93124166774781 | epot = -22.8527844251281 | etot = -18.1632238158638
-678000 ekin = 2.86751481243524 | erot = 1.65310315497864 | epot = -22.8648869805436 | etot = -18.3442690131297
-679000 ekin = 2.34238342331609 | erot = 2.69036620616395 | epot = -22.9330609670147 | etot = -17.9003113375347
-680000 ekin = 2.47092831167294 | erot = 2.90821987338148 | epot = -22.9893989293305 | etot = -17.610250744276
-681000 ekin = 1.90592213851373 | erot = 2.57738203916981 | epot = -22.9226803153478 | etot = -18.4393761376642
-682000 ekin = 2.11776015116235 | erot = 2.69956516894844 | epot = -22.8385618600593 | etot = -18.0212365399485
-683000 ekin = 2.36569744411279 | erot = 2.12377742206911 | epot = -22.7248964050232 | etot = -18.2354215388413
-684000 ekin = 2.87481829504096 | erot = 2.65568540935019 | epot = -22.6557781340276 | etot = -17.1252744296364
-685000 ekin = 3.04590812681261 | erot = 2.17384411148381 | epot = -22.6239841629455 | etot = -17.4042319246491
-686000 ekin = 2.45732454887051 | erot = 2.42727693460545 | epot = -22.5554269158738 | etot = -17.6708254323979
-687000 ekin = 2.74615797772517 | erot = 1.80419114366277 | epot = -22.4906419692597 | etot = -17.9402928478718
-688000 ekin = 1.7920739822545 | erot = 2.04572898801195 | epot = -22.4080555397627 | etot = -18.5702525694962
-689000 ekin = 2.87658871003945 | erot = 1.89509928788519 | epot = -22.4597913998897 | etot = -17.6881034019651
-690000 ekin = 2.12362847773645 | erot = 2.42433705189552 | epot = -22.5737079170673 | etot = -18.0257423874353
-691000 ekin = 2.15963929746743 | erot = 2.52975117929537 | epot = -22.5896382204305 | etot = -17.9002477436677
-692000 ekin = 2.88714768351631 | erot = 2.65189982514091 | epot = -22.4796475018852 | etot = -16.9405999932279
-693000 ekin = 2.30934205113368 | erot = 2.51896960835911 | epot = -22.3454093965687 | etot = -17.5170977370759
-694000 ekin = 2.90083400146798 | erot = 2.34214046553658 | epot = -22.2620689836397 | etot = -17.0190945166351
-695000 ekin = 2.9577943585455 | erot = 2.23887088042094 | epot = -22.303054593607 | etot = -17.1063893546405
-696000 ekin = 2.65803880066321 | erot = 2.33953886943022 | epot = -22.3444459486844 | etot = -17.3468682785909
-697000 ekin = 1.89104688866877 | erot = 1.78290264315477 | epot = -22.3519476787994 | etot = -18.6779981469758
-698000 ekin = 2.22763370474282 | erot = 2.82521193129044 | epot = -22.374966668557 | etot = -17.3221210325237
-699000 ekin = 2.35357258316915 | erot = 2.06864522211151 | epot = -22.302995332199 | etot = -17.8807775269184
-700000 ekin = 2.58206368687336 | erot = 2.33093601350411 | epot = -22.2613878464485 | etot = -17.3483881460711
-701000 ekin = 2.99704307093403 | erot = 1.89954183386767 | epot = -22.3232249760621 | etot = -17.4266400712604
-702000 ekin = 2.67512006336489 | erot = 2.64729282748452 | epot = -22.3604874692709 | etot = -17.0380745784215
-703000 ekin = 2.02348242287829 | erot = 2.03755058248806 | epot = -22.4348344343157 | etot = -18.3738014289493
-704000 ekin = 1.59657624705204 | erot = 1.63613322855987 | epot = -22.4674717825454 | etot = -19.2347623069335
-705000 ekin = 2.34019771505867 | erot = 1.91006554831154 | epot = -22.5441024225864 | etot = -18.2938391592161
-706000 ekin = 2.47926998793354 | erot = 3.26999075651193 | epot = -22.5117539612542 | etot = -16.7624932168087
-707000 ekin = 2.38604341038216 | erot = 2.41699636933021 | epot = -22.604009927914 | etot = -17.8009701482016
-708000 ekin = 1.68115636633466 | erot = 2.34002138995268 | epot = -22.7466665621618 | etot = -18.7254888058744
-709000 ekin = 1.80992626994918 | erot = 2.57911114058356 | epot = -23.0637398035031 | etot = -18.6747023929704
-710000 ekin = 2.07665974484992 | erot = 1.83617776589231 | epot = -23.1977961917903 | etot = -19.2849586810481
-711000 ekin = 1.95352231029107 | erot = 2.41454578486037 | epot = -23.2358193849337 | etot = -18.8677512897822
-712000 ekin = 2.13370686414587 | erot = 1.78661700982467 | epot = -23.2645434465923 | etot = -19.3442195726217
-713000 ekin = 2.90695161716251 | erot = 1.55091931636559 | epot = -23.1835772351912 | etot = -18.7257063016631
-714000 ekin = 2.06629801094757 | erot = 1.86611085535956 | epot = -23.2239032864041 | etot = -19.2914944200969
-715000 ekin = 2.52903922778277 | erot = 1.94261958015835 | epot = -23.1658397986034 | etot = -18.6941809906622
-716000 ekin = 3.03498992772823 | erot = 2.21064066235538 | epot = -23.2216970852983 | etot = -17.9760664952147
-717000 ekin = 3.07971375394894 | erot = 2.47094593918087 | epot = -23.3639588975855 | etot = -17.8132992044557
-718000 ekin = 3.49703192209654 | erot = 2.27170758510088 | epot = -23.4199184473786 | etot = -17.6511789401811
-719000 ekin = 4.06139770605771 | erot = 3.10418818480813 | epot = -23.4072026156126 | etot = -16.2416167247468
-720000 ekin = 2.49828440590245 | erot = 1.90909738802778 | epot = -23.262316602338 | etot = -18.8549348084078
-721000 ekin = 2.57931762358207 | erot = 1.98570897250437 | epot = -23.1440560046385 | etot = -18.579029408552
-722000 ekin = 2.01081836336836 | erot = 2.2747167647488 | epot = -23.1040519922181 | etot = -18.8185168641009
-723000 ekin = 2.44097316114449 | erot = 2.07630856281912 | epot = -23.1828606158314 | etot = -18.6655788918678
-724000 ekin = 1.90797367222605 | erot = 1.93592443836535 | epot = -23.2376437089983 | etot = -19.3937455984069
-725000 ekin = 2.19373210936071 | erot = 2.80513028222362 | epot = -23.2888134461385 | etot = -18.2899510545542
-726000 ekin = 2.2764864004673 | erot = 2.54378150467671 | epot = -23.3354979947709 | etot = -18.5152300896268
-727000 ekin = 1.72219216954142 | erot = 2.62563304726333 | epot = -23.3703740298761 | etot = -19.0225488130713
-728000 ekin = 2.25087046178847 | erot = 3.59486012962608 | epot = -23.435416924773 | etot = -17.5896863333584
-729000 ekin = 2.68839033328484 | erot = 1.72111131116557 | epot = -23.4784810452544 | etot = -19.0689794008039
-730000 ekin = 2.5329756962683 | erot = 2.7666773813211 | epot = -23.4899025882625 | etot = -18.1902495106731
-731000 ekin = 2.6760609901083 | erot = 2.04579712240261 | epot = -23.5241973416199 | etot = -18.802339229109
-732000 ekin = 2.77848516459028 | erot = 1.88432734797838 | epot = -23.5774208145874 | etot = -18.9146083020187
-733000 ekin = 2.18895381088671 | erot = 2.63471719118119 | epot = -23.6107634586383 | etot = -18.7870924565704
-734000 ekin = 1.69467760927658 | erot = 2.30338410687055 | epot = -23.5936446347431 | etot = -19.595582918596
-735000 ekin = 2.17749689272956 | erot = 2.71618098412724 | epot = -23.5330417303215 | etot = -18.6393638534647
-736000 ekin = 2.29375858428166 | erot = 1.1740900723812 | epot = -23.503450790287 | etot = -20.0356021336242
-737000 ekin = 2.20827752624533 | erot = 3.11531250945766 | epot = -23.4552023795231 | etot = -18.1316123438201
-738000 ekin = 1.72303720787712 | erot = 2.28747842674015 | epot = -23.3309270174989 | etot = -19.3204113828816
-739000 ekin = 1.39492824364512 | erot = 2.17488386602882 | epot = -23.28548996576 | etot = -19.7156778560861
-740000 ekin = 1.90426261774289 | erot = 2.27825159935278 | epot = -23.2514184467463 | etot = -19.0689042296506
-741000 ekin = 2.02024508457136 | erot = 2.72073546284876 | epot = -23.1876217096301 | etot = -18.4466411622099
-742000 ekin = 1.97487019042321 | erot = 1.87541960482772 | epot = -23.0929182320365 | etot = -19.2426284367856
-743000 ekin = 1.96486238454688 | erot = 2.76982785281128 | epot = -22.9318899502109 | etot = -18.1971997128528
-744000 ekin = 2.04909521933131 | erot = 2.34373814592941 | epot = -22.8510525613065 | etot = -18.4582191960458
-745000 ekin = 1.66771130319646 | erot = 1.87270341329448 | epot = -22.7977076876185 | etot = -19.2572929711276
-746000 ekin = 2.11650515037838 | erot = 2.03542197982564 | epot = -22.7785820280378 | etot = -18.6266548978338
-747000 ekin = 3.07964448387158 | erot = 1.66910106460583 | epot = -22.8037757029139 | etot = -18.0550301544365
-748000 ekin = 3.03811477337698 | erot = 1.85631102018694 | epot = -22.8436239146773 | etot = -17.9491981211133
-749000 ekin = 2.53753852426481 | erot = 2.01199117356573 | epot = -22.860297041716 | etot = -18.3107673438855
-750000 ekin = 2.77210902960465 | erot = 2.32628560304478 | epot = -22.9528220918576 | etot = -17.8544274592082
-751000 ekin = 2.52040431872467 | erot = 2.34903725042469 | epot = -23.0127359055533 | etot = -18.1432943364039
-752000 ekin = 2.46408285580806 | erot = 1.68868786663082 | epot = -22.9901282704654 | etot = -18.8373575480265
-753000 ekin = 2.47364326188914 | erot = 1.55776271670366 | epot = -23.1135680684223 | etot = -19.0821620898295
-754000 ekin = 2.5278916038673 | erot = 2.29496804643662 | epot = -23.2403939606523 | etot = -18.4175343103483
-755000 ekin = 1.52934303772527 | erot = 2.21322404979637 | epot = -23.262110017443 | etot = -19.5195429299214
-756000 ekin = 2.10423967353423 | erot = 2.40303050505255 | epot = -23.1685739957517 | etot = -18.6613038171649
-757000 ekin = 2.92559629660516 | erot = 2.0691293568206 | epot = -23.1502917576405 | etot = -18.1555661042147
-758000 ekin = 2.37300490719645 | erot = 2.51363215153151 | epot = -23.0495756460038 | etot = -18.1629385872758
-759000 ekin = 2.6014595730178 | erot = 2.39657042348208 | epot = -22.9025259489071 | etot = -17.9044959524072
-760000 ekin = 3.23086874355225 | erot = 2.77072134903012 | epot = -22.8089299952235 | etot = -16.8073399026412
-761000 ekin = 3.41475369307092 | erot = 1.70180532416599 | epot = -22.7404708369396 | etot = -17.6239118197027
-762000 ekin = 3.40874473404401 | erot = 2.52147443954634 | epot = -22.5276669204419 | etot = -16.5974477468515
-763000 ekin = 2.64281892112082 | erot = 1.82464895439093 | epot = -22.3890167593186 | etot = -17.9215488838069
-764000 ekin = 2.38098664175603 | erot = 2.71455563654527 | epot = -22.2309521785191 | etot = -17.1354099002178
-765000 ekin = 2.24221473762586 | erot = 1.94826539133556 | epot = -22.122583392123 | etot = -17.9321032631616
-766000 ekin = 2.50645584526003 | erot = 1.96129579948818 | epot = -21.9857907119498 | etot = -17.5180390672015
-767000 ekin = 2.34028568638226 | erot = 2.64592471376141 | epot = -21.9051815399867 | etot = -16.918971139843
-768000 ekin = 1.86752761821211 | erot = 2.06138447840236 | epot = -21.8874171216963 | etot = -17.9585050250818
-769000 ekin = 3.03590459157853 | erot = 2.66440802561784 | epot = -21.8247140853503 | etot = -16.124401468154
-770000 ekin = 2.42567220683552 | erot = 1.97830158892933 | epot = -21.8110526122117 | etot = -17.4070788164468
-771000 ekin = 2.20056711884501 | erot = 2.53255190976195 | epot = -21.7341162461991 | etot = -17.0009972175921
-772000 ekin = 2.75016173617492 | erot = 1.98403019503999 | epot = -21.8164316952287 | etot = -17.0822397640138
-773000 ekin = 2.14723076845117 | erot = 2.41512334908793 | epot = -21.9576017041203 | etot = -17.3952475865812
-774000 ekin = 2.20536023895281 | erot = 1.98379412617599 | epot = -22.043759647449 | etot = -17.8546052823202
-775000 ekin = 2.53158393271132 | erot = 2.8225938280108 | epot = -22.2469056379858 | etot = -16.8927278772637
-776000 ekin = 3.15988726149912 | erot = 2.46223044860468 | epot = -22.4204382258798 | etot = -16.798320515776
-777000 ekin = 1.91542872566335 | erot = 1.75408058586262 | epot = -22.4517075164596 | etot = -18.7821982049336
-778000 ekin = 2.94665474162607 | erot = 2.31805831302194 | epot = -22.4632153304498 | etot = -17.1985022758018
-779000 ekin = 3.10970934270731 | erot = 2.04446179405629 | epot = -22.4851490287702 | etot = -17.3309778920066
-780000 ekin = 2.85215832341045 | erot = 3.13312086675091 | epot = -22.4501531708741 | etot = -16.4648739807127
-781000 ekin = 2.36733074493229 | erot = 3.56399648845806 | epot = -22.4171363625471 | etot = -16.4858091291567
-782000 ekin = 2.32796510372074 | erot = 2.86343667143255 | epot = -22.3438054250098 | etot = -17.1524036498565
-783000 ekin = 1.86439500745061 | erot = 3.05233385447291 | epot = -22.2079509833896 | etot = -17.2912221214661
-784000 ekin = 2.05476588420882 | erot = 2.29789997988689 | epot = -22.1006364427793 | etot = -17.7479705786836
-785000 ekin = 2.03879516593738 | erot = 2.15052527915338 | epot = -22.0056061371158 | etot = -17.816285692025
-786000 ekin = 2.3752160296601 | erot = 2.32156698168742 | epot = -21.9727988200248 | etot = -17.2760158086773
-787000 ekin = 2.76686314352376 | erot = 2.23625261993099 | epot = -21.8969600931556 | etot = -16.8938443297008
-788000 ekin = 2.13318993659091 | erot = 2.25162748275281 | epot = -21.8604178455632 | etot = -17.4756004262194
-789000 ekin = 1.98216852118508 | erot = 1.98058785261598 | epot = -21.844134033761 | etot = -17.8813776599599
-790000 ekin = 1.67847851427146 | erot = 1.42560334440858 | epot = -21.941301490604 | etot = -18.837219631924
-791000 ekin = 2.12689982203095 | erot = 2.53200907087448 | epot = -22.0864434478656 | etot = -17.4275345549602
-792000 ekin = 1.72797703494859 | erot = 2.22448376175168 | epot = -22.1854190028922 | etot = -18.2329582061919
-793000 ekin = 3.18409314211953 | erot = 1.94056710411296 | epot = -22.3760603901177 | etot = -17.2514001438852
-794000 ekin = 2.49071782059139 | erot = 3.01186430180266 | epot = -22.4315505782774 | etot = -16.9289684558833
-795000 ekin = 2.89844296027926 | erot = 3.07659510288655 | epot = -22.5164404652995 | etot = -16.5414024021337
-796000 ekin = 2.32845268798927 | erot = 1.62708270564126 | epot = -22.5660647482766 | etot = -18.6105293546461
-797000 ekin = 2.20766900620157 | erot = 3.6597733457204 | epot = -22.5351911425215 | etot = -16.6677487905995
-798000 ekin = 2.12139450500735 | erot = 2.94419809776829 | epot = -22.53586560158 | etot = -17.4702729988044
-799000 ekin = 2.48452434226029 | erot = 2.7415786036137 | epot = -22.4941328101442 | etot = -17.2680298642702
-800000 ekin = 2.17521613585505 | erot = 2.96480330538541 | epot = -22.3818079549674 | etot = -17.2417885137269
-801000 ekin = 2.54690065539559 | erot = 2.74966931670846 | epot = -22.3008594124712 | etot = -17.0042894403671
-802000 ekin = 3.02823775407486 | erot = 2.8915936784506 | epot = -22.2024149184001 | etot = -16.2825834858746
-803000 ekin = 2.21042161290743 | erot = 2.51594019231142 | epot = -22.1069208353333 | etot = -17.3805590301145
-804000 ekin = 2.91061289296152 | erot = 1.5830418961718 | epot = -22.0839512655924 | etot = -17.5902964764591
-805000 ekin = 2.67762522194669 | erot = 3.06970455948968 | epot = -22.0793101970619 | etot = -16.3319804156255
-806000 ekin = 2.75979804034939 | erot = 2.2176860954027 | epot = -22.0549669082474 | etot = -17.0774827724953
-807000 ekin = 2.11041519443391 | erot = 2.83915265443807 | epot = -22.1073292774231 | etot = -17.1577614285511
-808000 ekin = 1.84392510139081 | erot = 2.29797054411878 | epot = -22.0753255923415 | etot = -17.9334299468319
-809000 ekin = 1.93171652686567 | erot = 1.94021167949754 | epot = -22.0668297694372 | etot = -18.194901563074
-810000 ekin = 1.97774334424761 | erot = 2.6472977913531 | epot = -22.1020544833021 | etot = -17.4770133477014
-811000 ekin = 2.2417092413671 | erot = 1.75505259459069 | epot = -22.1062654329495 | etot = -18.1095035969917
-812000 ekin = 2.49053159164605 | erot = 2.33986799245713 | epot = -22.124141511127 | etot = -17.2937419270238
-813000 ekin = 3.01755249739549 | erot = 2.24004680047387 | epot = -22.1167722656682 | etot = -16.8591729677989
-814000 ekin = 2.86045886242639 | erot = 2.24119269343823 | epot = -22.1084535534804 | etot = -17.0068019976158
-815000 ekin = 2.57503557502156 | erot = 2.76212054641368 | epot = -21.9950519676046 | etot = -16.6578958461694
-816000 ekin = 2.19961906931023 | erot = 2.59194277056134 | epot = -22.0843443380244 | etot = -17.2927824981528
-817000 ekin = 1.75062364873707 | erot = 2.66165019507354 | epot = -22.3739862599355 | etot = -17.9617124161249
-818000 ekin = 2.24809257416679 | erot = 2.59026399650675 | epot = -22.5610524731389 | etot = -17.7226959024654
-819000 ekin = 2.12537334404071 | erot = 2.59618311382673 | epot = -22.5606510650104 | etot = -17.839094607143
-820000 ekin = 1.93414650390356 | erot = 2.29085663493509 | epot = -22.4839314706954 | etot = -18.2589283318568
-821000 ekin = 2.11382182469737 | erot = 2.38685226676536 | epot = -22.47627897247 | etot = -17.9756048810073
-822000 ekin = 2.2613431095799 | erot = 2.12056938305333 | epot = -22.370909843474 | etot = -17.9889973508408
-823000 ekin = 2.31560863750917 | erot = 2.60350436456086 | epot = -22.4988996092736 | etot = -17.5797866072036
-824000 ekin = 1.73697879038959 | erot = 1.5185057021212 | epot = -22.6200401147494 | etot = -19.3645556222386
-825000 ekin = 1.63614248894086 | erot = 1.97731468932685 | epot = -22.6198150724223 | etot = -19.0063578941546
-826000 ekin = 2.00841233147246 | erot = 2.17850248200248 | epot = -22.5466518143203 | etot = -18.3597370008454
-827000 ekin = 2.18457105279113 | erot = 2.44711764942285 | epot = -22.4005870169979 | etot = -17.7688983147839
-828000 ekin = 1.91039404464085 | erot = 2.73449242191012 | epot = -22.3948651441296 | etot = -17.7499786775786
-829000 ekin = 2.07228257188588 | erot = 2.97134747466499 | epot = -22.4347910090961 | etot = -17.3911609625452
-830000 ekin = 1.99293621346915 | erot = 2.15765133255911 | epot = -22.4843800017124 | etot = -18.3337924556842
-831000 ekin = 2.33241187954984 | erot = 2.37634533076884 | epot = -22.5757045912718 | etot = -17.8669473809531
-832000 ekin = 2.02856108052035 | erot = 1.94729581180225 | epot = -22.6670251626246 | etot = -18.691168270302
-833000 ekin = 2.28623411522758 | erot = 2.15108044390973 | epot = -22.7566850878713 | etot = -18.319370528734
-834000 ekin = 2.12105013529711 | erot = 1.5116778668129 | epot = -22.7735851481702 | etot = -19.1408571460602
-835000 ekin = 2.88531776933573 | erot = 2.74027641398136 | epot = -22.8585330533172 | etot = -17.2329388700001
-836000 ekin = 3.32070208623905 | erot = 2.42231134749978 | epot = -22.8959107751695 | etot = -17.1528973414306
-837000 ekin = 2.74149226799164 | erot = 2.32127198719276 | epot = -22.8906677110002 | etot = -17.8279034558158
-838000 ekin = 3.13302338440878 | erot = 3.19829232559053 | epot = -22.9166668544453 | etot = -16.585351144446
-839000 ekin = 2.73522885875602 | erot = 2.61100294075548 | epot = -22.8499426413711 | etot = -17.5037108418596
-840000 ekin = 2.97139629828009 | erot = 1.43157972743722 | epot = -22.7763904271576 | etot = -18.3734144014403
-841000 ekin = 2.9571795545775 | erot = 2.67280681737836 | epot = -22.7408850128302 | etot = -17.1108986408743
-842000 ekin = 2.17222575948606 | erot = 2.30478646820068 | epot = -22.7382440804492 | etot = -18.2612318527624
-843000 ekin = 2.83292824269634 | erot = 2.04165126380544 | epot = -22.7426687858571 | etot = -17.8680892793554
-844000 ekin = 2.95938970875204 | erot = 1.50198210425589 | epot = -22.783719790782 | etot = -18.3223479777741
-845000 ekin = 3.16076837184522 | erot = 2.28216144351779 | epot = -22.7913524647186 | etot = -17.3484226493555
-846000 ekin = 3.3398977708405 | erot = 2.53602189023877 | epot = -22.7943227793905 | etot = -16.9184031183113
-847000 ekin = 2.14145435242079 | erot = 2.75036267291773 | epot = -22.7255800042885 | etot = -17.83376297895
-848000 ekin = 2.48912550447967 | erot = 2.81875176956459 | epot = -22.5834297802211 | etot = -17.2755525061768
-849000 ekin = 1.98023552181666 | erot = 2.5692134285068 | epot = -22.4587431120173 | etot = -17.9092941616939
-850000 ekin = 2.0475383789703 | erot = 1.80627608629883 | epot = -22.442868440532 | etot = -18.5890539752628
-851000 ekin = 2.09704360250612 | erot = 1.85768640504848 | epot = -22.4344168330881 | etot = -18.4796868255335
-852000 ekin = 1.70813487206096 | erot = 1.42387059402563 | epot = -22.3764553852037 | etot = -19.2444499191171
-853000 ekin = 2.00140314580349 | erot = 3.04689599134399 | epot = -22.4103147041128 | etot = -17.3620155669653
-854000 ekin = 3.02149896921022 | erot = 2.22990677084323 | epot = -22.4965128093929 | etot = -17.2451070693394
-855000 ekin = 2.19607047478225 | erot = 2.83672007906388 | epot = -22.5083573431917 | etot = -17.4755667893456
-856000 ekin = 2.44947669543341 | erot = 1.52884872890501 | epot = -22.4898047833717 | etot = -18.5114793590332
-857000 ekin = 2.53345481305323 | erot = 2.80399799726174 | epot = -22.39864736443 | etot = -17.061194554115
-858000 ekin = 2.20266598505728 | erot = 2.82477658278041 | epot = -22.322749893257 | etot = -17.2953073254193
-859000 ekin = 2.30655855498922 | erot = 2.31428920065484 | epot = -22.299458676259 | etot = -17.6786109206149
-860000 ekin = 1.99697183524065 | erot = 1.95028062775308 | epot = -22.3156691349687 | etot = -18.3684166719749
-861000 ekin = 2.69687116915107 | erot = 2.24433771449493 | epot = -22.3086232893581 | etot = -17.3674144057121
-862000 ekin = 2.86022987586877 | erot = 2.41684736135787 | epot = -22.2874375572893 | etot = -17.0103603200626
-863000 ekin = 2.60871204568914 | erot = 3.3557366458487 | epot = -22.2313024399491 | etot = -16.2668537484113
-864000 ekin = 2.90978326967391 | erot = 2.29745178043259 | epot = -22.1985713670251 | etot = -16.9913363169186
-865000 ekin = 1.92892881804686 | erot = 2.15731715168145 | epot = -22.0984656787339 | etot = -18.0122197090056
-866000 ekin = 1.96990768776308 | erot = 1.64764578107637 | epot = -21.9980087709689 | etot = -18.3804553021294
-867000 ekin = 1.75218832670564 | erot = 3.37220276943672 | epot = -21.9060579112704 | etot = -16.781666815128
-868000 ekin = 1.82818126605702 | erot = 2.79449094294287 | epot = -21.9401796601767 | etot = -17.3175074511768
-869000 ekin = 2.38095838431442 | erot = 2.38587739965205 | epot = -22.0329803939138 | etot = -17.2661446099473
-870000 ekin = 1.91334960398162 | erot = 3.22058637313173 | epot = -22.0372634175766 | etot = -16.9033274404632
-871000 ekin = 3.11762256076551 | erot = 2.95337521110721 | epot = -21.9585521021423 | etot = -15.8875543302696
-872000 ekin = 2.97995457097216 | erot = 1.38589789821627 | epot = -21.8388140547637 | etot = -17.4729615855753
-873000 ekin = 2.75063242740213 | erot = 2.24384409185972 | epot = -21.7621446383558 | etot = -16.767668119094
-874000 ekin = 2.42548187796032 | erot = 2.11160399589529 | epot = -21.6726796153781 | etot = -17.1355937415225
-875000 ekin = 2.99029080863986 | erot = 2.74119845235593 | epot = -21.6681717382462 | etot = -15.9366824772504
-876000 ekin = 2.13275197859305 | erot = 2.233203194222 | epot = -21.6687594523732 | etot = -17.3028042795581
-877000 ekin = 1.83070162423874 | erot = 1.6010526911626 | epot = -21.6263742280813 | etot = -18.19461991268
-878000 ekin = 2.01997494895548 | erot = 2.72070409004295 | epot = -21.632105565574 | etot = -16.8914265265756
-879000 ekin = 1.43444833027133 | erot = 2.17422677437648 | epot = -21.5501867528963 | etot = -17.9415116482485
-880000 ekin = 2.09181862571921 | erot = 2.57771231025419 | epot = -21.4847603093162 | etot = -16.8152293733428
-881000 ekin = 1.54081572899847 | erot = 1.98591498012594 | epot = -21.5197472943257 | etot = -17.9930165852013
-882000 ekin = 2.2061903789583 | erot = 2.64808794630213 | epot = -21.6149395754995 | etot = -16.760661250239
-883000 ekin = 2.22398786469444 | erot = 2.23146516226547 | epot = -21.6814015671086 | etot = -17.2259485401487
-884000 ekin = 2.78668802039765 | erot = 2.10130089852047 | epot = -21.7272273228039 | etot = -16.8392384038858
-885000 ekin = 1.92361997638943 | erot = 1.77572378933155 | epot = -21.7696517903878 | etot = -18.0703080246668
-886000 ekin = 1.99836032534883 | erot = 3.11596676947403 | epot = -21.7879382713548 | etot = -16.673611176532
-887000 ekin = 1.98879909318866 | erot = 2.81589132946027 | epot = -21.7923091863043 | etot = -16.9876187636554
-888000 ekin = 1.92041141945741 | erot = 2.3252911526479 | epot = -21.8607011941373 | etot = -17.614998622032
-889000 ekin = 1.8806357075667 | erot = 2.46119753007268 | epot = -21.9506056361693 | etot = -17.6087723985299
-890000 ekin = 1.86005551534237 | erot = 2.25705356539098 | epot = -22.0523870894554 | etot = -17.9352780087221
-891000 ekin = 2.60384568426052 | erot = 2.35330960558484 | epot = -22.1900620535717 | etot = -17.2329067637263
-892000 ekin = 2.68682478776143 | erot = 2.69192226449536 | epot = -22.2913421142228 | etot = -16.9125950619661
-893000 ekin = 2.17360632388892 | erot = 2.98553431183659 | epot = -22.2913111245685 | etot = -17.132170488843
-894000 ekin = 2.52600330506545 | erot = 2.45861329518365 | epot = -22.2813523194117 | etot = -17.2967357191626
-895000 ekin = 2.51964265942842 | erot = 2.458508768977 | epot = -22.3090530666537 | etot = -17.3309016382482
-896000 ekin = 1.83970949418621 | erot = 2.7876698428861 | epot = -22.2816769795447 | etot = -17.6542976424724
-897000 ekin = 2.36177466310812 | erot = 2.0208895092276 | epot = -22.2244555724411 | etot = -17.8417914001054
-898000 ekin = 2.11475930620727 | erot = 1.90142689771282 | epot = -22.1399515435435 | etot = -18.1237653396234
-899000 ekin = 2.62628238826603 | erot = 2.33607509693707 | epot = -22.040854543184 | etot = -17.0784970579809
-900000 ekin = 2.1134311489616 | erot = 2.28923041198217 | epot = -22.042922147544 | etot = -17.6402605866003
-901000 ekin = 1.9156742929676 | erot = 1.81441237665855 | epot = -22.0776682049659 | etot = -18.3475815353397
-902000 ekin = 2.56902181313363 | erot = 2.49856756454338 | epot = -22.0065137105888 | etot = -16.9389243329118
-903000 ekin = 1.85774740371253 | erot = 2.17490444163848 | epot = -21.9440961512363 | etot = -17.9114443058853
-904000 ekin = 1.86493397406833 | erot = 2.32873873815716 | epot = -21.8931358584844 | etot = -17.6994631462589
-905000 ekin = 2.31979070947169 | erot = 2.14360558294755 | epot = -21.824385320242 | etot = -17.3609890278228
-906000 ekin = 2.49844805906095 | erot = 2.24842339845928 | epot = -21.8343155675942 | etot = -17.087444110074
-907000 ekin = 4.2050069684007 | erot = 2.50213003512293 | epot = -21.926981437738 | etot = -15.2198444342144
-908000 ekin = 3.27384188266606 | erot = 2.113986364986 | epot = -22.0851390841283 | etot = -16.6973108364762
-909000 ekin = 2.63126156907554 | erot = 1.92589592890071 | epot = -22.2067426627273 | etot = -17.649585164751
-910000 ekin = 2.59247391196527 | erot = 2.91530974700789 | epot = -22.3083595488238 | etot = -16.8005758898507
-911000 ekin = 2.58542931349158 | erot = 4.35273181589072 | epot = -22.3703725466068 | etot = -15.4322114172245
-912000 ekin = 3.05788115941417 | erot = 3.70629270837706 | epot = -22.3924331468687 | etot = -15.6282592790774
-913000 ekin = 2.82179099955174 | erot = 2.17271040546975 | epot = -22.3592523787226 | etot = -17.3647509737011
-914000 ekin = 2.15502438011904 | erot = 1.21668409626845 | epot = -22.2678100512732 | etot = -18.8961015748857
-915000 ekin = 1.59606663662058 | erot = 2.96270026674799 | epot = -22.1740650061606 | etot = -17.615298102792
-916000 ekin = 2.59113116114426 | erot = 3.74925276784446 | epot = -22.2376802645764 | etot = -15.8972963355877
-917000 ekin = 3.04931771481537 | erot = 2.87183708314021 | epot = -22.2631766381559 | etot = -16.3420218402004
-918000 ekin = 2.92188996322642 | erot = 2.63336986904281 | epot = -22.2586011448583 | etot = -16.7033413125891
-919000 ekin = 3.21078589975638 | erot = 2.75946192406924 | epot = -22.2354679015341 | etot = -16.2652200777085
-920000 ekin = 2.28588196467068 | erot = 2.37332214874002 | epot = -22.2033589800159 | etot = -17.5441548666052
-921000 ekin = 2.38962275209347 | erot = 2.43661594631483 | epot = -22.1850468087942 | etot = -17.3588081103859
-922000 ekin = 2.30444121290069 | erot = 2.41446680487179 | epot = -22.1364838134968 | etot = -17.4175757957243
-923000 ekin = 2.49328668364371 | erot = 2.66692739305866 | epot = -22.1214525565084 | etot = -16.961238479806
-924000 ekin = 1.53749552443357 | erot = 2.96826070169594 | epot = -22.0894201538095 | etot = -17.58366392768
-925000 ekin = 1.85840160112661 | erot = 1.96300614534087 | epot = -22.0261080308484 | etot = -18.2047002843809
-926000 ekin = 1.36444139420093 | erot = 2.1171911056521 | epot = -22.0105169062661 | etot = -18.5288844064131
-927000 ekin = 2.55080456695379 | erot = 2.08771192494034 | epot = -22.0296775970306 | etot = -17.3911611051365
-928000 ekin = 2.08687563155734 | erot = 2.73937352627042 | epot = -22.0655254209395 | etot = -17.2392762631117
-929000 ekin = 1.85842465674464 | erot = 1.85229951899858 | epot = -22.161879510768 | etot = -18.4511553350248
-930000 ekin = 1.98312460976539 | erot = 2.1107410982594 | epot = -22.14836282055 | etot = -18.0544971125252
-931000 ekin = 2.44403538776918 | erot = 1.87099700190232 | epot = -22.0455015122594 | etot = -17.7304691225879
-932000 ekin = 2.7450847259232 | erot = 2.34428750425033 | epot = -22.0610452671158 | etot = -16.9716730369423
-933000 ekin = 3.03611053551161 | erot = 2.51768120120295 | epot = -21.9625013660046 | etot = -16.4087096292901
-934000 ekin = 2.94656859108538 | erot = 2.48807299457996 | epot = -21.861427363924 | etot = -16.4267857782587
-935000 ekin = 2.79276097099932 | erot = 2.14683659927043 | epot = -21.8273092000012 | etot = -16.8877116297315
-936000 ekin = 2.97178317336133 | erot = 2.07585468409967 | epot = -21.8285263420326 | etot = -16.7808884845716
-937000 ekin = 3.04678623330025 | erot = 2.3469475727902 | epot = -21.7540111620946 | etot = -16.3602773560041
-938000 ekin = 2.98751343731959 | erot = 2.36094469095133 | epot = -21.6698990656412 | etot = -16.3214409373703
-939000 ekin = 2.58148991378899 | erot = 2.28540307033942 | epot = -21.641624391377 | etot = -16.7747314072486
-940000 ekin = 2.64449140269543 | erot = 2.76444805229845 | epot = -21.5519193090555 | etot = -16.1429798540616
-941000 ekin = 2.27119597888968 | erot = 2.6047011226429 | epot = -21.4613787017959 | etot = -16.5854816002633
-942000 ekin = 1.87372343217533 | erot = 2.80846718394805 | epot = -21.3627475231486 | etot = -16.6805569070252
-943000 ekin = 2.47144243861285 | erot = 2.33780411758964 | epot = -21.3635196463293 | etot = -16.5542730901269
-944000 ekin = 2.13395812695593 | erot = 1.92152946754219 | epot = -21.3250397924826 | etot = -17.2695521979844
-945000 ekin = 2.55906013749132 | erot = 2.2064112111687 | epot = -21.3688330068161 | etot = -16.6033616581561
-946000 ekin = 2.36057360323902 | erot = 2.87561909021941 | epot = -21.3642087487724 | etot = -16.128016055314
-947000 ekin = 2.0664007802554 | erot = 1.8712733843037 | epot = -21.3615863875836 | etot = -17.4239122230245
-948000 ekin = 1.84827298766581 | erot = 1.37746869479931 | epot = -21.4042186851624 | etot = -18.1784770026972
-949000 ekin = 1.76268582715986 | erot = 2.31704980534492 | epot = -21.4240851264671 | etot = -17.3443494939624
-950000 ekin = 1.71596526195605 | erot = 2.24238613701562 | epot = -21.4136184248624 | etot = -17.4552670258908
-951000 ekin = 1.97739431794919 | erot = 2.32356723589743 | epot = -21.4746626443703 | etot = -17.1737010905236
-952000 ekin = 2.93969915889367 | erot = 2.72641565709973 | epot = -21.5183559681327 | etot = -15.8522411521393
-953000 ekin = 2.94576770934606 | erot = 2.38856498634115 | epot = -21.5141407104899 | etot = -16.1798080148027
-954000 ekin = 3.09120782928501 | erot = 1.98547863545544 | epot = -21.4220978424351 | etot = -16.3454113776947
-955000 ekin = 3.57635302907509 | erot = 2.07344226252239 | epot = -21.3055276294275 | etot = -15.65573233783
-956000 ekin = 2.96199697760255 | erot = 3.68176573533001 | epot = -21.1569123839441 | etot = -14.5131496710115
-957000 ekin = 2.99343140156395 | erot = 2.6641673976979 | epot = -20.9767503534011 | etot = -15.3191515541393
-958000 ekin = 2.66519710291016 | erot = 2.94296730915348 | epot = -20.778322783175 | etot = -15.1701583711114
-959000 ekin = 1.92859078964251 | erot = 2.44737003089627 | epot = -20.7022563699757 | etot = -16.3262955494369
-960000 ekin = 1.49451727360012 | erot = 3.13583888779427 | epot = -20.7118848436939 | etot = -16.0815286822995
-961000 ekin = 1.95030797402212 | erot = 2.08601754519332 | epot = -20.7116280307748 | etot = -16.6753025115593
-962000 ekin = 2.02519672504697 | erot = 1.8993614904036 | epot = -20.7772856698007 | etot = -16.8527274543501
-963000 ekin = 1.81866098250674 | erot = 2.47413067985077 | epot = -20.8446590259958 | etot = -16.5518673636383
-964000 ekin = 2.82274927013719 | erot = 2.43518028535965 | epot = -20.9038261011269 | etot = -15.64589654563
-965000 ekin = 2.55107687208175 | erot = 2.29878175210651 | epot = -20.9717669792334 | etot = -16.1219083550452
-966000 ekin = 2.1200913755337 | erot = 2.2846988725502 | epot = -21.0606259488472 | etot = -16.6558357007633
-967000 ekin = 1.58229605946639 | erot = 3.55757301639252 | epot = -21.1224849810159 | etot = -15.982615905157
-968000 ekin = 1.95011274740584 | erot = 2.3752003899703 | epot = -21.1147445818894 | etot = -16.7894314445132
-969000 ekin = 2.19259033480515 | erot = 2.45911844664679 | epot = -21.0841141670188 | etot = -16.4324053855669
-970000 ekin = 1.87048608890169 | erot = 2.95646346755995 | epot = -21.0142741201673 | etot = -16.1873245637056
-971000 ekin = 1.950153162929 | erot = 3.0717285905854 | epot = -20.9854323440231 | etot = -15.9635505905087
-972000 ekin = 1.93197938125398 | erot = 2.56232300543577 | epot = -20.9700672251306 | etot = -16.4757648384409
-973000 ekin = 2.21536036218028 | erot = 2.92680374210101 | epot = -20.9735070987956 | etot = -15.8313429945143
-974000 ekin = 2.53787477442507 | erot = 2.68950390909793 | epot = -20.9249780227203 | etot = -15.6975993391973
-975000 ekin = 3.3832404833891 | erot = 2.33888514036507 | epot = -20.8975294326534 | etot = -15.1754038088992
-976000 ekin = 2.84644457799265 | erot = 3.11578234174529 | epot = -20.8919958508098 | etot = -14.9297689310719
-977000 ekin = 2.71728271399263 | erot = 2.50842582300821 | epot = -20.8689034899506 | etot = -15.6431949529497
-978000 ekin = 1.79447160570111 | erot = 2.0736426807417 | epot = -20.8420102217514 | etot = -16.9738959353086
-979000 ekin = 1.87121723303036 | erot = 2.21930404593537 | epot = -20.7748213462523 | etot = -16.6843000672865
-980000 ekin = 1.92329753072694 | erot = 1.58075512357095 | epot = -20.7449893755876 | etot = -17.2409367212897
-981000 ekin = 1.54378956643562 | erot = 2.05667260838343 | epot = -20.8055475552994 | etot = -17.2050853804803
-982000 ekin = 1.84106018589786 | erot = 1.96434982363189 | epot = -20.9115392638984 | etot = -17.1061292543687
-983000 ekin = 2.72419781781661 | erot = 1.79041192395563 | epot = -20.935370561762 | etot = -16.4207608199898
-984000 ekin = 3.62592878226169 | erot = 2.63360520982709 | epot = -21.0391300854773 | etot = -14.7795960933885
-985000 ekin = 2.94852029277516 | erot = 2.17123324675229 | epot = -21.210668025134 | etot = -16.0909144856065
-986000 ekin = 2.87308205004233 | erot = 2.17802315487852 | epot = -21.3375937115616 | etot = -16.2864885066408
-987000 ekin = 3.37012638403781 | erot = 2.51985184465596 | epot = -21.4043627880157 | etot = -15.514384559322
-988000 ekin = 3.46870329025365 | erot = 3.24288958557111 | epot = -21.4574256625201 | etot = -14.7458327866953
-989000 ekin = 2.84167714920458 | erot = 2.20794124486355 | epot = -21.6063889534189 | etot = -16.5567705593508
-990000 ekin = 2.79616762915596 | erot = 1.83962543905575 | epot = -21.6049428673847 | etot = -16.969149799173
-991000 ekin = 3.12376374867622 | erot = 3.19217780569165 | epot = -21.5124272449002 | etot = -15.1964856905324
-992000 ekin = 3.28266282243327 | erot = 2.63435990952508 | epot = -21.3973672594977 | etot = -15.4803445275393
-993000 ekin = 3.03845590773447 | erot = 2.22451011589011 | epot = -21.3214832241627 | etot = -16.0585172005382
-994000 ekin = 3.17417330085466 | erot = 2.79358287085479 | epot = -21.2400043434466 | etot = -15.2722481717371
-995000 ekin = 3.20646780888655 | erot = 1.72565517852613 | epot = -21.1372155372729 | etot = -16.2050925498602
-996000 ekin = 3.05109485375234 | erot = 3.18000631651671 | epot = -21.0952864235923 | etot = -14.8641852533233
-997000 ekin = 2.95625677593347 | erot = 3.15916554858247 | epot = -21.058148007987 | etot = -14.942725683471
-998000 ekin = 3.06605914614908 | erot = 1.97682176881012 | epot = -20.9834240684974 | etot = -15.9405431535382
-999000 ekin = 2.08919327368179 | erot = 2.76364485800616 | epot = -20.9705413117635 | etot = -16.1177031800756
-1000000 ekin = 2.11761701334905 | erot = 2.1409630347026 | epot = -20.9096627221725 | etot = -16.6510826741208
- 1000000 0.094116312 -1.3659956 0.059141691 -1.1745029 -0.0001320501
-Loop time of 47.7342 on 1 procs for 1000000 steps with 16 atoms
-
-Performance: 18100.242 tau/day, 20949.354 timesteps/s
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 35.978 | 35.978 | 35.978 | 0.0 | 75.37
-Bond | 1.0053 | 1.0053 | 1.0053 | 0.0 | 2.11
-Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.28221 | 0.28221 | 0.28221 | 0.0 | 0.59
-Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00
-Modify | 10.039 | 10.039 | 10.039 | 0.0 | 21.03
-Other | | 0.4294 | | | 0.90
-
-Nlocal: 16 ave 16 max 16 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 116 ave 116 max 116 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 116
-Ave neighs/atom = 7.25
-Ave special neighs/atom = 3.75
-Neighbor list builds = 0
-Dangerous builds = 0
-
-#write_restart config.${number}.*
-Total wall time: 0:00:47
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.4
deleted file mode 100644
index 320d186f80..0000000000
--- a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.4
+++ /dev/null
@@ -1,1167 +0,0 @@
-LAMMPS (24 Mar 2017)
-variable number equal 2
-variable ofreq equal 1000
-variable efreq equal 1000
-
-units lj
-
-dimension 3
-
-newton off
-
-boundary p p p
-
-atom_style hybrid bond ellipsoid
-atom_modify sort 0 1.0
-
-# Pair interactions require lists of neighbours to be calculated
-neighbor 1.0 bin
-neigh_modify every 1 delay 0 check yes
-
-read_data data.duplex2
- orthogonal box = (-20 -20 -20) to (20 20 20)
- 1 by 2 by 2 MPI processor grid
- reading atoms ...
- 16 atoms
- reading velocities ...
- 16 velocities
- 16 ellipsoids
- scanning bonds ...
- 2 = max bonds/atom
- reading bonds ...
- 13 bonds
- 2 = max # of 1-2 neighbors
- 2 = max # of 1-3 neighbors
- 4 = max # of 1-4 neighbors
- 6 = max # of special neighbors
-
-set atom * mass 3.1575
- 16 settings made for mass
-
-group all type 1 4
-16 atoms in group all
-
-# oxDNA bond interactions - FENE backbone
-bond_style oxdna2/fene
-bond_coeff * 2.0 0.25 0.7564
-
-# oxDNA pair interactions
-pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh
-pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
-pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
-pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
-pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
-pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793
-pair_coeff * * oxdna2/dh 0.1 1.0 0.815
-
-# NVE ensemble
-#fix 1 all nve/dot
-fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
-#fix 1 all nve/asphere
-#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10
-
-timestep 1e-5
-
-#comm_style tiled
-#fix 3 all balance 10000 1.1 rcb
-
-#compute mol all chunk/atom molecule
-#compute mychunk all vcm/chunk mol
-#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
-
-#dump pos all xyz ${ofreq} traj.${number}.xyz
-
-#compute quat all property/atom quatw quati quatj quatk
-#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
-#dump_modify quat sort id
-#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le"
-
-compute erot all erotate/asphere
-compute ekin all ke
-compute epot all pe
-variable erot equal c_erot
-variable ekin equal c_ekin
-variable epot equal c_epot
-variable etot equal c_erot+c_ekin+c_epot
-fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
-
-#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
-#dump_modify out sort id
-#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le"
-
-run 1000000
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2.6274
- ghost atom cutoff = 2.6274
- binsize = 1.3137, bins = 31 31 31
- 6 neighbor lists, perpetual/occasional/extra = 6 0 0
- (1) pair oxdna2/excv, perpetual
- attributes: half, newton off
- pair build: half/bin/newtoff
- stencil: half/bin/3d/newtoff
- bin: standard
- (2) pair oxdna2/stk, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
- (3) pair oxdna2/hbond, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
- (4) pair oxdna2/xstk, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
- (5) pair oxdna2/coaxstk, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
- (6) pair oxdna2/dh, perpetual, copy from (1)
- attributes: half, newton off
- pair build: copy
- stencil: none
- bin: none
-Per MPI rank memory allocation (min/avg/max) = 7.777 | 7.959 | 8.141 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 0 -1.5358787 0.0096742456 -1.5262045 -7.9568629e-05
-1000 ekin = 1.34554291364716 | erot = 2.30525041754444 | epot = -24.3924150888896 | etot = -20.741621757698
-2000 ekin = 2.15972469811184 | erot = 2.1628675965276 | epot = -24.3548203354875 | etot = -20.0322280408481
-3000 ekin = 3.26433550542939 | erot = 2.76107866472087 | epot = -24.2947953202752 | etot = -18.269381150125
-4000 ekin = 1.9203212531997 | erot = 2.133394384253 | epot = -24.234098584123 | etot = -20.1803829466703
-5000 ekin = 1.35481075814721 | erot = 2.00854026688447 | epot = -24.1768963201279 | etot = -20.8135452950963
-6000 ekin = 2.18974627635306 | erot = 1.73271671162436 | epot = -24.1096616118305 | etot = -20.1871986238531
-7000 ekin = 2.65472853187395 | erot = 1.73258720631297 | epot = -24.0561118130561 | etot = -19.6687960748691
-8000 ekin = 2.51192327964357 | erot = 2.34132844779952 | epot = -23.9708695663488 | etot = -19.1176178389058
-9000 ekin = 2.24554900802464 | erot = 2.0522939078286 | epot = -23.874757758319 | etot = -19.5769148424658
-10000 ekin = 2.36227360512089 | erot = 1.80185994066737 | epot = -23.7793375260418 | etot = -19.6152039802535
-11000 ekin = 2.03264234985168 | erot = 1.68707706801736 | epot = -23.7396221351636 | etot = -20.0199027172945
-12000 ekin = 2.66329111303325 | erot = 2.49804687909781 | epot = -23.7366995564469 | etot = -18.5753615643158
-13000 ekin = 1.89677055811531 | erot = 2.34624821263612 | epot = -23.6591067615901 | etot = -19.4160879908387
-14000 ekin = 1.91279445145792 | erot = 2.13129118502405 | epot = -23.6468743458148 | etot = -19.6027887093328
-15000 ekin = 2.41876331112169 | erot = 2.07362128417238 | epot = -23.5767792498568 | etot = -19.0843946545628
-16000 ekin = 2.76615310647131 | erot = 1.19495009524763 | epot = -23.4862363509196 | etot = -19.5251331492006
-17000 ekin = 2.45632569069911 | erot = 2.37627186077148 | epot = -23.500787861849 | etot = -18.6681903103784
-18000 ekin = 2.18348858414473 | erot = 2.46933014500077 | epot = -23.5223047738331 | etot = -18.8694860446876
-19000 ekin = 2.2074746303434 | erot = 2.45349372324724 | epot = -23.4618353655003 | etot = -18.8008670119096
-20000 ekin = 2.06964129991908 | erot = 1.80832666230414 | epot = -23.4930879797962 | etot = -19.615120017573
-21000 ekin = 2.26572194434983 | erot = 2.76680470094409 | epot = -23.5023070260553 | etot = -18.4697803807614
-22000 ekin = 2.69295306575102 | erot = 1.86984875574017 | epot = -23.4463493063166 | etot = -18.8835474848254
-23000 ekin = 1.99930153068661 | erot = 2.27735339437466 | epot = -23.3493214662276 | etot = -19.0726665411663
-24000 ekin = 2.20679650752062 | erot = 2.98147599881873 | epot = -23.273517698415 | etot = -18.0852451920757
-25000 ekin = 2.28085541692287 | erot = 2.99165466281124 | epot = -23.2072100929465 | etot = -17.9347000132124
-26000 ekin = 1.9530124305314 | erot = 2.81680126246586 | epot = -23.0636678500934 | etot = -18.2938541570962
-27000 ekin = 1.96948983508855 | erot = 2.69266617300682 | epot = -22.9870601707012 | etot = -18.3249041626058
-28000 ekin = 2.02061868464074 | erot = 2.37038530969117 | epot = -22.9383598315964 | etot = -18.5473558372645
-29000 ekin = 2.51387846128098 | erot = 2.0265039132053 | epot = -22.888959880923 | etot = -18.3485775064367
-30000 ekin = 1.95889729807242 | erot = 2.1170713545074 | epot = -22.7896312662562 | etot = -18.7136626136764
-31000 ekin = 1.81775203419098 | erot = 2.326796842935 | epot = -22.7561124537192 | etot = -18.6115635765932
-32000 ekin = 1.87947265787065 | erot = 2.0009346769358 | epot = -22.8533570528062 | etot = -18.9729497179997
-33000 ekin = 1.77435214491107 | erot = 1.82826131933673 | epot = -22.8632647352802 | etot = -19.2606512710324
-34000 ekin = 2.27098719472917 | erot = 3.11275511420439 | epot = -22.9527052663856 | etot = -17.5689629574521
-35000 ekin = 2.88921171289845 | erot = 1.82538384737236 | epot = -23.0316569923336 | etot = -18.3170614320628
-36000 ekin = 2.40471013682393 | erot = 2.59817148723643 | epot = -23.1277697887139 | etot = -18.1248881646536
-37000 ekin = 2.23499312928139 | erot = 1.74662115184433 | epot = -23.1542126827759 | etot = -19.1725984016501
-38000 ekin = 2.13875747252781 | erot = 3.07733571118648 | epot = -23.0916051545794 | etot = -17.8755119708651
-39000 ekin = 2.08901196654187 | erot = 2.81975762995374 | epot = -23.0796147800379 | etot = -18.1708451835423
-40000 ekin = 2.95155149177527 | erot = 2.19459039829335 | epot = -23.141500571363 | etot = -17.9953586812944
-41000 ekin = 2.49235596566196 | erot = 3.45295839915509 | epot = -23.115526015811 | etot = -17.1702116509939
-42000 ekin = 2.58401591894786 | erot = 3.0976076851145 | epot = -23.0181097727229 | etot = -17.3364861686605
-43000 ekin = 2.17593293893362 | erot = 2.65403748718844 | epot = -22.8962504257564 | etot = -18.0662799996343
-44000 ekin = 2.34068034665607 | erot = 3.294882771572 | epot = -22.8143844644656 | etot = -17.1788213462375
-45000 ekin = 1.87200112415306 | erot = 3.49863859200052 | epot = -22.6989374637074 | etot = -17.3282977475538
-46000 ekin = 2.60943921333194 | erot = 2.23170007842725 | epot = -22.5884035122493 | etot = -17.7472642204901
-47000 ekin = 1.89594756436345 | erot = 3.4002587629387 | epot = -22.4938472923117 | etot = -17.1976409650096
-48000 ekin = 2.49339593279701 | erot = 2.5104785556399 | epot = -22.5372062210456 | etot = -17.5333317326087
-49000 ekin = 3.2041407554348 | erot = 2.17669016194865 | epot = -22.5688036423094 | etot = -17.1879727249259
-50000 ekin = 2.93024070185999 | erot = 1.55416219951966 | epot = -22.6087903765995 | etot = -18.1243874752199
-51000 ekin = 2.8585759501124 | erot = 2.69193261792584 | epot = -22.6228353253324 | etot = -17.0723267572942
-52000 ekin = 2.3079418078843 | erot = 1.84260643306147 | epot = -22.6230480697441 | etot = -18.4724998287983
-53000 ekin = 3.1803685919024 | erot = 1.67451273370508 | epot = -22.6834814309773 | etot = -17.8286001053698
-54000 ekin = 2.6151376953128 | erot = 1.96091197875017 | epot = -22.7484551927013 | etot = -18.1724055186384
-55000 ekin = 3.1639577845443 | erot = 2.86286196426802 | epot = -22.7917236196438 | etot = -16.7649038708315
-56000 ekin = 2.52994034294643 | erot = 3.05544364249365 | epot = -22.7651844773103 | etot = -17.1798004918702
-57000 ekin = 2.40889871674401 | erot = 3.4525690879514 | epot = -22.7113139496974 | etot = -16.849846145002
-58000 ekin = 1.9363727739706 | erot = 2.52762778976703 | epot = -22.6468058892224 | etot = -18.1828053254848
-59000 ekin = 2.55505415922972 | erot = 3.52385701835933 | epot = -22.6037443858311 | etot = -16.5248332082421
-60000 ekin = 2.80945252332612 | erot = 2.88606183204889 | epot = -22.5227874119079 | etot = -16.8272730565329
-61000 ekin = 2.69750183117722 | erot = 2.55373633146433 | epot = -22.4306469225965 | etot = -17.1794087599549
-62000 ekin = 2.74494354639602 | erot = 2.23074517653766 | epot = -22.3675792436719 | etot = -17.3918905207383
-63000 ekin = 2.66335513293138 | erot = 2.46159865380861 | epot = -22.3527707145482 | etot = -17.2278169278082
-64000 ekin = 2.12832019835147 | erot = 2.78772793164811 | epot = -22.3048690294469 | etot = -17.3888208994473
-65000 ekin = 1.88429801911228 | erot = 2.70719871478483 | epot = -22.3342736701749 | etot = -17.7427769362778
-66000 ekin = 2.77106091929282 | erot = 1.94126620531915 | epot = -22.338257942783 | etot = -17.625930818171
-67000 ekin = 2.53561386235746 | erot = 2.45901054739082 | epot = -22.3780784743028 | etot = -17.3834540645545
-68000 ekin = 2.9678648663671 | erot = 1.95502711706149 | epot = -22.4420512915713 | etot = -17.5191593081427
-69000 ekin = 2.61501630036274 | erot = 2.2429513448561 | epot = -22.3607835407198 | etot = -17.502815895501
-70000 ekin = 2.41492598760663 | erot = 2.80885610657203 | epot = -22.2905725083407 | etot = -17.066790414162
-71000 ekin = 2.65062529541957 | erot = 2.88868401392431 | epot = -22.2951070257787 | etot = -16.7557977164349
-72000 ekin = 2.93273744051009 | erot = 2.82552508252073 | epot = -22.4016757930526 | etot = -16.6434132700218
-73000 ekin = 2.18922665452238 | erot = 3.03559183860538 | epot = -22.4509770394845 | etot = -17.2261585463568
-74000 ekin = 2.16074843540078 | erot = 2.83668185121384 | epot = -22.4374624006144 | etot = -17.4400321139998
-75000 ekin = 1.52329638473031 | erot = 1.91520672578907 | epot = -22.5623153080324 | etot = -19.123812197513
-76000 ekin = 1.89250964827726 | erot = 2.83358650938892 | epot = -22.6698326202442 | etot = -17.943736462578
-77000 ekin = 2.82066630152179 | erot = 3.19779433197964 | epot = -22.7402096770599 | etot = -16.7217490435584
-78000 ekin = 2.42603824235662 | erot = 2.82319136688957 | epot = -22.7334053911689 | etot = -17.4841757819227
-79000 ekin = 2.1571494738421 | erot = 1.67722302323495 | epot = -22.7616861631187 | etot = -18.9273136660417
-80000 ekin = 2.3760789053548 | erot = 2.58372913427157 | epot = -22.6889139769023 | etot = -17.729105937276
-81000 ekin = 2.73468961033338 | erot = 1.92748741387075 | epot = -22.6388260929897 | etot = -17.9766490687856
-82000 ekin = 1.90565370838817 | erot = 1.71715050303634 | epot = -22.5547415381056 | etot = -18.9319373266811
-83000 ekin = 1.63698443616271 | erot = 1.88092293220519 | epot = -22.4792739412377 | etot = -18.9613665728698
-84000 ekin = 1.65571812906993 | erot = 2.10290321918187 | epot = -22.4031972735297 | etot = -18.6445759252779
-85000 ekin = 2.40863681830855 | erot = 2.04741059095057 | epot = -22.321221903585 | etot = -17.8651744943259
-86000 ekin = 2.50560893716733 | erot = 1.80624308622105 | epot = -22.3789065133115 | etot = -18.0670544899231
-87000 ekin = 2.13576456371582 | erot = 1.97115993651017 | epot = -22.4335511413526 | etot = -18.3266266411266
-88000 ekin = 1.74897318407528 | erot = 2.37233945814529 | epot = -22.4142028246849 | etot = -18.2928901824643
-89000 ekin = 1.85559683216276 | erot = 3.29559734355419 | epot = -22.4519626048678 | etot = -17.3007684291509
-90000 ekin = 2.22181579992018 | erot = 2.33948779846394 | epot = -22.5289826258985 | etot = -17.9676790275144
-91000 ekin = 2.40596540834273 | erot = 3.11545124680293 | epot = -22.4975752624166 | etot = -16.9761586072709
-92000 ekin = 2.6773157744569 | erot = 3.00279439655287 | epot = -22.4834827179575 | etot = -16.8033725469477
-93000 ekin = 3.0427813598525 | erot = 3.03722776158512 | epot = -22.4121259471479 | etot = -16.3321168257103
-94000 ekin = 3.20507830840023 | erot = 1.86440047317737 | epot = -22.5079833350679 | etot = -17.4385045534903
-95000 ekin = 3.4839955648833 | erot = 2.87934575393031 | epot = -22.5675869456428 | etot = -16.2042456268292
-96000 ekin = 2.8873631080951 | erot = 2.38554372248299 | epot = -22.5453635283434 | etot = -17.2724566977653
-97000 ekin = 1.92899149350272 | erot = 2.09886479790579 | epot = -22.5208382020819 | etot = -18.4929819106733
-98000 ekin = 2.21420868967462 | erot = 3.66528252896999 | epot = -22.4426781355708 | etot = -16.5631869169262
-99000 ekin = 1.98238051924192 | erot = 2.77358159119584 | epot = -22.3579409961467 | etot = -17.6019788857089
-100000 ekin = 1.80278462349605 | erot = 2.65457154995031 | epot = -22.2926900475079 | etot = -17.8353338740616
-101000 ekin = 2.14042196591663 | erot = 2.38610603254675 | epot = -22.2789462117326 | etot = -17.7524182132692
-102000 ekin = 1.54923043145398 | erot = 2.30485616158943 | epot = -22.27519637673 | etot = -18.4211097836866
-103000 ekin = 1.66618004359352 | erot = 2.82192794888076 | epot = -22.3284746660305 | etot = -17.8403666735562
-104000 ekin = 1.8840390723585 | erot = 3.37607054348826 | epot = -22.4068162519772 | etot = -17.1467066361304
-105000 ekin = 2.08970806137592 | erot = 2.01278733908098 | epot = -22.450865561264 | etot = -18.3483701608071
-106000 ekin = 2.87186619049714 | erot = 1.95029477179727 | epot = -22.46479383237 | etot = -17.6426328700756
-107000 ekin = 2.28516102595382 | erot = 1.55115426482474 | epot = -22.420448971169 | etot = -18.5841336803904
-108000 ekin = 2.4440862469061 | erot = 1.71323205815914 | epot = -22.4934628688132 | etot = -18.336144563748
-109000 ekin = 2.33376449416318 | erot = 2.92962175925398 | epot = -22.4792154966925 | etot = -17.2158292432753
-110000 ekin = 2.7815613020599 | erot = 2.36483486971455 | epot = -22.4384263756783 | etot = -17.2920302039039
-111000 ekin = 2.32472851347632 | erot = 2.09554567134106 | epot = -22.3756448055424 | etot = -17.955370620725
-112000 ekin = 2.91126509700492 | erot = 1.82787812400381 | epot = -22.2278235937356 | etot = -17.4886803727269
-113000 ekin = 2.82522334536064 | erot = 1.67936756938672 | epot = -22.2030639545535 | etot = -17.6984730398062
-114000 ekin = 3.42964629994365 | erot = 2.67287683722422 | epot = -22.3274259722919 | etot = -16.224902835124
-115000 ekin = 3.0542495603856 | erot = 1.72370226125567 | epot = -22.3530732875163 | etot = -17.575121465875
-116000 ekin = 3.19934505541307 | erot = 3.20304074939431 | epot = -22.4112422200445 | etot = -16.0088564152371
-117000 ekin = 3.03942349360439 | erot = 2.40720645224432 | epot = -22.3646852618703 | etot = -16.9180553160216
-118000 ekin = 3.21704225120818 | erot = 1.46425401673932 | epot = -22.2864155249032 | etot = -17.6051192569557
-119000 ekin = 2.33989996826882 | erot = 3.07668030790319 | epot = -22.2283862990246 | etot = -16.8118060228526
-120000 ekin = 1.93772242476321 | erot = 2.20130457047854 | epot = -22.1620199969907 | etot = -18.022993001749
-121000 ekin = 1.94013950333198 | erot = 3.08987281123524 | epot = -22.1565667857742 | etot = -17.126554471207
-122000 ekin = 1.68663003450368 | erot = 1.73461876453175 | epot = -22.2565715090021 | etot = -18.8353227099667
-123000 ekin = 1.72841976989173 | erot = 2.32750063038672 | epot = -22.3665160016578 | etot = -18.3105956013793
-124000 ekin = 2.73468934475335 | erot = 1.93313584543738 | epot = -22.378088078826 | etot = -17.7102628886353
-125000 ekin = 2.77507735763211 | erot = 1.95244582221335 | epot = -22.3863676939847 | etot = -17.6588445141392
-126000 ekin = 2.04549959008918 | erot = 1.485897173428 | epot = -22.4226219879524 | etot = -18.8912252244352
-127000 ekin = 1.86410777734907 | erot = 1.58829497411524 | epot = -22.4027380289015 | etot = -18.9503352774372
-128000 ekin = 1.63329448006254 | erot = 1.88032753965974 | epot = -22.3918784566533 | etot = -18.878256436931
-129000 ekin = 2.51522192674941 | erot = 2.38822614049101 | epot = -22.396225517968 | etot = -17.4927774507275
-130000 ekin = 1.61191166117177 | erot = 2.81688343133434 | epot = -22.341565060394 | etot = -17.9127699678879
-131000 ekin = 2.29569747740708 | erot = 2.28868769760912 | epot = -22.2184139794107 | etot = -17.6340288043945
-132000 ekin = 2.97393694467802 | erot = 2.36135254406015 | epot = -22.1410658382525 | etot = -16.8057763495143
-133000 ekin = 2.01357676743256 | erot = 2.125828419273 | epot = -22.1312019600638 | etot = -17.9917967733582
-134000 ekin = 1.56048037412857 | erot = 2.84208065022547 | epot = -22.0682869067536 | etot = -17.6657258823995
-135000 ekin = 1.79811942319758 | erot = 2.40075843487508 | epot = -22.0853555614258 | etot = -17.8864777033531
-136000 ekin = 1.63631696233012 | erot = 2.13166656554855 | epot = -22.0879615470249 | etot = -18.3199780191462
-137000 ekin = 2.36040439516093 | erot = 1.937854866329 | epot = -22.1234845924018 | etot = -17.8252253309118
-138000 ekin = 2.94591421775872 | erot = 1.58866111192914 | epot = -22.1783168558241 | etot = -17.6437415261363
-139000 ekin = 3.17560544591524 | erot = 2.24933296614108 | epot = -22.2966418842012 | etot = -16.8717034721449
-140000 ekin = 2.24781162873235 | erot = 3.05934139328613 | epot = -22.4681108223249 | etot = -17.1609578003064
-141000 ekin = 1.89078628042285 | erot = 3.13246933186327 | epot = -22.730922227649 | etot = -17.7076666153629
-142000 ekin = 2.51033894675651 | erot = 2.49428943091232 | epot = -22.8404165502847 | etot = -17.8357881726159
-143000 ekin = 2.40438807844298 | erot = 2.71461817456284 | epot = -22.8207220890737 | etot = -17.7017158360679
-144000 ekin = 1.93074254879639 | erot = 2.67760329085926 | epot = -22.6973757396236 | etot = -18.0890298999679
-145000 ekin = 1.82681171280412 | erot = 1.73674169257735 | epot = -22.6628534675149 | etot = -19.0993000621335
-146000 ekin = 2.42423538163981 | erot = 2.09087762946581 | epot = -22.6072904345337 | etot = -18.0921774234281
-147000 ekin = 1.44607209743073 | erot = 1.88012639062509 | epot = -22.5001275476876 | etot = -19.1739290596318
-148000 ekin = 1.9349809420382 | erot = 2.57774390934156 | epot = -22.4721664357448 | etot = -17.959441584365
-149000 ekin = 2.023702656427 | erot = 3.31795764580129 | epot = -22.3745153112138 | etot = -17.0328550089855
-150000 ekin = 2.48124469844233 | erot = 2.68185291250581 | epot = -22.1950329772129 | etot = -17.0319353662648
-151000 ekin = 2.76319440452883 | erot = 1.87355938382631 | epot = -21.986630645846 | etot = -17.3498768574909
-152000 ekin = 2.77453107952051 | erot = 1.77016628972892 | epot = -21.7977108098427 | etot = -17.2530134405933
-153000 ekin = 3.08827014622555 | erot = 1.80976617511255 | epot = -21.6910123469877 | etot = -16.7929760256496
-154000 ekin = 2.32051051770812 | erot = 2.18004857730092 | epot = -21.6406733490633 | etot = -17.1401142540543
-155000 ekin = 1.95766873014157 | erot = 2.67064554154833 | epot = -21.7315745360126 | etot = -17.1032602643227
-156000 ekin = 2.69830438989808 | erot = 2.24987636164773 | epot = -21.7962907570244 | etot = -16.8481100054785
-157000 ekin = 3.89340900899948 | erot = 2.7373331532516 | epot = -21.8437967078712 | etot = -15.2130545456202
-158000 ekin = 2.84737207100032 | erot = 2.70157958556584 | epot = -21.878244439129 | etot = -16.3292927825628
-159000 ekin = 3.1312088996125 | erot = 2.65375527842549 | epot = -21.8350703791794 | etot = -16.0501062011414
-160000 ekin = 2.54316260055465 | erot = 3.27950281054044 | epot = -21.8888467298127 | etot = -16.0661813187176
-161000 ekin = 2.49549109190182 | erot = 2.45028506429479 | epot = -21.8585593359585 | etot = -16.9127831797619
-162000 ekin = 3.05200272259996 | erot = 2.59164651185652 | epot = -21.8439750046483 | etot = -16.2003257701918
-163000 ekin = 3.30374280597554 | erot = 2.2419396021266 | epot = -21.8717863279577 | etot = -16.3261039198555
-164000 ekin = 3.53081155329031 | erot = 2.22419322011391 | epot = -21.8162094860939 | etot = -16.0612047126897
-165000 ekin = 2.48919804649028 | erot = 2.59105984700638 | epot = -21.7395563276218 | etot = -16.6592984341251
-166000 ekin = 2.14880495285182 | erot = 3.05770380831397 | epot = -21.6850566092694 | etot = -16.4785478481036
-167000 ekin = 2.78181890034675 | erot = 2.90402826001926 | epot = -21.5971987360122 | etot = -15.9113515756462
-168000 ekin = 1.74726050172142 | erot = 2.76898886506122 | epot = -21.490566893224 | etot = -16.9743175264413
-169000 ekin = 1.8134289785439 | erot = 2.45780601602371 | epot = -21.4680710936728 | etot = -17.1968360991052
-170000 ekin = 1.69364478039988 | erot = 2.87928997590298 | epot = -21.4668806356843 | etot = -16.8939458793814
-171000 ekin = 2.14879448642638 | erot = 1.61442218455816 | epot = -21.3172106430715 | etot = -17.5539939720869
-172000 ekin = 1.68431962963431 | erot = 2.36087816720613 | epot = -21.1539793618528 | etot = -17.1087815650124
-173000 ekin = 2.05784071815669 | erot = 2.17142592689102 | epot = -21.0926393885011 | etot = -16.8633727434534
-174000 ekin = 2.49611606122761 | erot = 3.09665692560808 | epot = -20.9460348670979 | etot = -15.3532618802622
-175000 ekin = 2.61673440848865 | erot = 2.88720331620429 | epot = -20.8525764091519 | etot = -15.348638684459
-176000 ekin = 2.16190213742438 | erot = 2.672518464664 | epot = -20.8442274508468 | etot = -16.0098068487584
-177000 ekin = 2.83236394902012 | erot = 2.81489135382761 | epot = -20.925759607446 | etot = -15.2785043045983
-178000 ekin = 3.17804494293424 | erot = 1.88346790512582 | epot = -21.0677853312893 | etot = -16.0062724832292
-179000 ekin = 2.33267448424064 | erot = 2.85731052069526 | epot = -21.1181390109479 | etot = -15.9281540060119
-180000 ekin = 2.39061531304011 | erot = 2.93791308775999 | epot = -21.1146449531392 | etot = -15.7861165523391
-181000 ekin = 2.79990361156737 | erot = 3.2889152028739 | epot = -21.0834365456108 | etot = -14.9946177311695
-182000 ekin = 3.02616507870526 | erot = 2.33414327030088 | epot = -21.0600545808658 | etot = -15.6997462318597
-183000 ekin = 2.45290144562467 | erot = 2.21141617846261 | epot = -20.911866387917 | etot = -16.2475487638297
-184000 ekin = 2.56560515060991 | erot = 2.7739810551646 | epot = -20.6989716212004 | etot = -15.3593854154259
-185000 ekin = 2.17586139274635 | erot = 1.95913868179524 | epot = -20.5985322435751 | etot = -16.4635321690335
-186000 ekin = 2.07303044902321 | erot = 3.15122816264526 | epot = -20.4965070011281 | etot = -15.2722483894597
-187000 ekin = 2.44319481307615 | erot = 1.92784212082445 | epot = -20.5124982035642 | etot = -16.1414612696636
-188000 ekin = 2.28870879542405 | erot = 2.8871121346017 | epot = -20.6323506293031 | etot = -15.4565296992773
-189000 ekin = 1.6804728023783 | erot = 3.05535775765803 | epot = -20.6378101864803 | etot = -15.901979626444
-190000 ekin = 1.97184665786398 | erot = 2.95271452778011 | epot = -20.6376534135265 | etot = -15.7130922278824
-191000 ekin = 2.30626539196432 | erot = 2.64854814117513 | epot = -20.6037323569657 | etot = -15.6489188238262
-192000 ekin = 3.54976671698923 | erot = 2.91090725702116 | epot = -20.552550883251 | etot = -14.0918769092406
-193000 ekin = 2.63938438600417 | erot = 3.14409581682355 | epot = -20.5892132844066 | etot = -14.8057330815789
-194000 ekin = 2.67903757365036 | erot = 2.30768318132376 | epot = -20.4753987179502 | etot = -15.488677962976
-195000 ekin = 1.89257615363316 | erot = 2.64508051866103 | epot = -20.4197880125066 | etot = -15.8821313402124
-196000 ekin = 2.29151017050608 | erot = 2.32636787964873 | epot = -20.4440761857987 | etot = -15.8261981356439
-197000 ekin = 2.48344018982904 | erot = 2.56544009419632 | epot = -20.516126938087 | etot = -15.4672466540617
-198000 ekin = 2.01386156849612 | erot = 1.52779840514975 | epot = -20.537160292649 | etot = -16.9955003190031
-199000 ekin = 1.50729232131931 | erot = 2.19878124720505 | epot = -20.5584754599869 | etot = -16.8524018914625
-200000 ekin = 1.64236235330806 | erot = 2.46736341802313 | epot = -20.5387924113649 | etot = -16.4290666400337
-201000 ekin = 2.627066472214 | erot = 2.61321940355395 | epot = -20.6089911163939 | etot = -15.368705240626
-202000 ekin = 2.3129503751722 | erot = 2.54874856259559 | epot = -20.6732219111123 | etot = -15.8115229733446
-203000 ekin = 1.63961009223968 | erot = 2.10835750593015 | epot = -20.7002051999768 | etot = -16.9522376018069
-204000 ekin = 2.0558049009161 | erot = 1.9161072834091 | epot = -20.8154459612946 | etot = -16.8435337769694
-205000 ekin = 3.0460386009419 | erot = 3.24233043438683 | epot = -20.9297600758299 | etot = -14.6413910405012
-206000 ekin = 2.56775422508359 | erot = 2.20992928465511 | epot = -21.0192669133083 | etot = -16.2415834035696
-207000 ekin = 3.46597997409567 | erot = 2.48427015330086 | epot = -21.1513990264881 | etot = -15.2011488990916
-208000 ekin = 2.51159742060494 | erot = 2.22948191756654 | epot = -21.2942477400986 | etot = -16.5531684019271
-209000 ekin = 3.78908644724162 | erot = 2.17660742759512 | epot = -21.4499700336111 | etot = -15.4842761587744
-210000 ekin = 3.03133642129733 | erot = 2.21595982730354 | epot = -21.5648709610245 | etot = -16.3175747124237
-211000 ekin = 1.63075564056512 | erot = 2.12650387194817 | epot = -21.6099552204253 | etot = -17.852695707912
-212000 ekin = 2.67694215598975 | erot = 2.47186432110288 | epot = -21.8481434074352 | etot = -16.6993369303426
-213000 ekin = 2.70688282449408 | erot = 1.96666534072977 | epot = -22.1170796448084 | etot = -17.4435314795845
-214000 ekin = 2.88993887341391 | erot = 3.16392577542177 | epot = -22.1689844550676 | etot = -16.1151198062319
-215000 ekin = 2.59587305508912 | erot = 1.84775314628516 | epot = -22.0799472955548 | etot = -17.6363210941805
-216000 ekin = 2.59710486720184 | erot = 2.7917023259487 | epot = -22.123050002636 | etot = -16.7342428094855
-217000 ekin = 2.50043297628753 | erot = 1.89569946865143 | epot = -22.2232445790842 | etot = -17.8271121341452
-218000 ekin = 2.42608117861514 | erot = 2.42380011003406 | epot = -22.2442965405807 | etot = -17.3944152519315
-219000 ekin = 2.31038806457502 | erot = 2.64910389607573 | epot = -22.2862511100887 | etot = -17.326759149438
-220000 ekin = 1.69989575631519 | erot = 2.34717348369245 | epot = -22.293625326138 | etot = -18.2465560861304
-221000 ekin = 2.0597604328414 | erot = 2.46172578709591 | epot = -22.2693428350923 | etot = -17.747856615155
-222000 ekin = 1.56778478035701 | erot = 2.12765432596981 | epot = -22.1639011265164 | etot = -18.4684620201895
-223000 ekin = 1.84761048251748 | erot = 1.88006246465219 | epot = -22.0932628941084 | etot = -18.3655899469387
-224000 ekin = 2.59436846043989 | erot = 2.94714248251078 | epot = -22.1101977210218 | etot = -16.5686867780712
-225000 ekin = 3.30446830369106 | erot = 2.86069163428056 | epot = -22.113033571733 | etot = -15.9478736337614
-226000 ekin = 3.03148439961004 | erot = 2.08577158411852 | epot = -22.1515480756286 | etot = -17.0342920919
-227000 ekin = 2.52473737037051 | erot = 3.15152330374791 | epot = -22.2272979755787 | etot = -16.5510373014602
-228000 ekin = 2.32773029487821 | erot = 2.67887550863526 | epot = -22.328984615758 | etot = -17.3223788122445
-229000 ekin = 2.908632187774 | erot = 2.89972099244785 | epot = -22.4590990625922 | etot = -16.6507458823704
-230000 ekin = 2.30901008738396 | erot = 3.48892218468537 | epot = -22.5811133380348 | etot = -16.7831810659655
-231000 ekin = 2.09445974553367 | erot = 3.10137653837904 | epot = -22.6273628788263 | etot = -17.4315265949136
-232000 ekin = 2.11347252785341 | erot = 1.99214840222577 | epot = -22.6148559367411 | etot = -18.509235006662
-233000 ekin = 2.31469131808301 | erot = 2.82702779723523 | epot = -22.5734680782721 | etot = -17.4317489629539
-234000 ekin = 2.08691986790862 | erot = 2.09006771152618 | epot = -22.5768924885421 | etot = -18.3999049091073
-235000 ekin = 2.43602788311011 | erot = 2.79756094595937 | epot = -22.5841308018507 | etot = -17.3505419727812
-236000 ekin = 2.93232983655882 | erot = 3.05945149934942 | epot = -22.501128172066 | etot = -16.5093468361577
-237000 ekin = 3.2236915032749 | erot = 3.26810349425041 | epot = -22.3869936414795 | etot = -15.8951986439542
-238000 ekin = 2.46749959233529 | erot = 2.31630563795609 | epot = -22.3210409459326 | etot = -17.5372357156412
-239000 ekin = 2.10887317283391 | erot = 2.47562990634414 | epot = -22.3008221039948 | etot = -17.7163190248167
-240000 ekin = 1.76092230208337 | erot = 2.62077674301801 | epot = -22.2503883436817 | etot = -17.8686892985803
-241000 ekin = 1.93966929781469 | erot = 1.41063904300122 | epot = -22.2367099354245 | etot = -18.8864015946086
-242000 ekin = 3.03220831764684 | erot = 2.02809667614525 | epot = -22.2529237351146 | etot = -17.1926187413225
-243000 ekin = 2.84396619393303 | erot = 1.7910064306681 | epot = -22.276868026587 | etot = -17.6418954019859
-244000 ekin = 1.94630661585722 | erot = 2.3722540427007 | epot = -22.2272698315536 | etot = -17.9087091729957
-245000 ekin = 2.21268964174709 | erot = 2.75899365563148 | epot = -22.1926413343767 | etot = -17.2209580369981
-246000 ekin = 2.07547606015104 | erot = 2.22089229769684 | epot = -22.1194718227511 | etot = -17.8231034649033
-247000 ekin = 1.58341517009487 | erot = 3.06778333448389 | epot = -22.0033087190278 | etot = -17.352110214449
-248000 ekin = 2.13651389755269 | erot = 3.53502738921422 | epot = -21.8495423719647 | etot = -16.1780010851978
-249000 ekin = 2.17149547481658 | erot = 3.29316066315612 | epot = -21.8139336708841 | etot = -16.3492775329114
-250000 ekin = 2.39365756609178 | erot = 2.39580124119371 | epot = -21.7677335444041 | etot = -16.9782747371186
-251000 ekin = 1.2828204065042 | erot = 2.24293125468608 | epot = -21.720961335271 | etot = -18.1952096740807
-252000 ekin = 1.76792385357404 | erot = 2.13774913157991 | epot = -21.7157436468391 | etot = -17.8100706616851
-253000 ekin = 2.15844787240193 | erot = 2.599108391401 | epot = -21.6939194867274 | etot = -16.9363632229245
-254000 ekin = 2.46988601582316 | erot = 1.99393049965303 | epot = -21.6738244724958 | etot = -17.2100079570196
-255000 ekin = 2.31014544453096 | erot = 2.03140480982291 | epot = -21.6888108217888 | etot = -17.3472605674349
-256000 ekin = 2.90570988017011 | erot = 2.61779108741194 | epot = -21.6304219101589 | etot = -16.1069209425768
-257000 ekin = 2.87227426842453 | erot = 2.08598550349755 | epot = -21.5998306482427 | etot = -16.6415708763207
-258000 ekin = 2.06365418401471 | erot = 2.33103720962374 | epot = -21.5019981919812 | etot = -17.1073067983428
-259000 ekin = 2.23106413601667 | erot = 2.88992031738565 | epot = -21.4929751490586 | etot = -16.3719906956563
-260000 ekin = 2.49064109684832 | erot = 2.38083177290805 | epot = -21.4659963710748 | etot = -16.5945235013184
-261000 ekin = 2.09140199827798 | erot = 2.40209752473159 | epot = -21.4076397934529 | etot = -16.9141402704434
-262000 ekin = 2.36091906713391 | erot = 2.66652490187928 | epot = -21.3599371255921 | etot = -16.3324931565789
-263000 ekin = 2.21121697961579 | erot = 2.73059503173093 | epot = -21.4187723839514 | etot = -16.4769603726047
-264000 ekin = 2.28961718487932 | erot = 2.75455515229635 | epot = -21.370776058554 | etot = -16.3266037213784
-265000 ekin = 1.71596203334806 | erot = 1.76104932073226 | epot = -21.2034176623528 | etot = -17.7264063082725
-266000 ekin = 2.51424635704546 | erot = 2.09488481391075 | epot = -21.081865694267 | etot = -16.4727345233107
-267000 ekin = 2.813938959256 | erot = 2.1423270532825 | epot = -21.1259701200623 | etot = -16.1697041075238
-268000 ekin = 3.10191854871685 | erot = 2.80451383793942 | epot = -21.0933882633303 | etot = -15.186955876674
-269000 ekin = 3.52550118014124 | erot = 2.35973600910592 | epot = -21.0585255577117 | etot = -15.1732883684646
-270000 ekin = 3.50731584216641 | erot = 1.86855463358786 | epot = -21.0937109465411 | etot = -15.7178404707868
-271000 ekin = 3.56753314536821 | erot = 2.08234599715571 | epot = -21.171785030296 | etot = -15.5219058877721
-272000 ekin = 2.43382567191708 | erot = 3.09591378837426 | epot = -21.2584464912719 | etot = -15.7287070309805
-273000 ekin = 2.38177594135517 | erot = 3.14028416008422 | epot = -21.3418702267284 | etot = -15.819810125289
-274000 ekin = 2.46408091312733 | erot = 2.01407385193325 | epot = -21.3513679347442 | etot = -16.8732131696836
-275000 ekin = 2.45653813926169 | erot = 3.0678001028164 | epot = -21.3769507768007 | etot = -15.8526125347226
-276000 ekin = 2.79508720985829 | erot = 2.87011619931109 | epot = -21.3368600634474 | etot = -15.671656654278
-277000 ekin = 2.21394865880381 | erot = 2.19504097967887 | epot = -21.2606836087454 | etot = -16.8516939702627
-278000 ekin = 2.75723780567064 | erot = 3.25107227641374 | epot = -21.1755556732392 | etot = -15.1672455911548
-279000 ekin = 2.50738352588257 | erot = 1.80312795092015 | epot = -21.119949297869 | etot = -16.8094378210663
-280000 ekin = 2.35419479075042 | erot = 1.75661043515291 | epot = -21.0612865360218 | etot = -16.9504813101184
-281000 ekin = 2.54091624756361 | erot = 2.29354970120308 | epot = -21.0950091005498 | etot = -16.2605431517831
-282000 ekin = 2.99712896075656 | erot = 2.42094408338315 | epot = -21.2220089565005 | etot = -15.8039359123608
-283000 ekin = 2.56696810638689 | erot = 2.10068113035835 | epot = -21.4031615768381 | etot = -16.7355123400928
-284000 ekin = 2.50149529685552 | erot = 3.1289485057255 | epot = -21.5256946024496 | etot = -15.8952507998685
-285000 ekin = 2.42104861452631 | erot = 1.77738842506871 | epot = -21.6343236201922 | etot = -17.4358865805972
-286000 ekin = 1.95703367775988 | erot = 2.02947038358404 | epot = -21.6777606373855 | etot = -17.6912565760416
-287000 ekin = 2.563069553437 | erot = 2.57822888294094 | epot = -21.709678841217 | etot = -16.5683804048391
-288000 ekin = 2.18408141161779 | erot = 1.69724000161795 | epot = -21.6059228036046 | etot = -17.7246013903688
-289000 ekin = 2.32975723406078 | erot = 1.67288237726622 | epot = -21.4690249265466 | etot = -17.4663853152196
-290000 ekin = 2.22773933829103 | erot = 2.00568808096403 | epot = -21.3936416309444 | etot = -17.1602142116893
-291000 ekin = 1.46140048209222 | erot = 2.68187349132486 | epot = -21.3203096611521 | etot = -17.1770356877351
-292000 ekin = 2.07752653885401 | erot = 2.42042811850752 | epot = -21.222571015269 | etot = -16.7246163579075
-293000 ekin = 2.14598735312316 | erot = 1.87232699516306 | epot = -21.150311210566 | etot = -17.1319968622798
-294000 ekin = 2.15249843510191 | erot = 2.17548638187735 | epot = -21.1209057143322 | etot = -16.7929208973529
-295000 ekin = 2.1341724680407 | erot = 2.31578295657372 | epot = -21.023273761855 | etot = -16.5733183372406
-296000 ekin = 1.52381700282725 | erot = 2.92433462308731 | epot = -21.0839283123443 | etot = -16.6357766864297
-297000 ekin = 2.45165869902148 | erot = 2.17953392904489 | epot = -21.0491333291916 | etot = -16.4179407011253
-298000 ekin = 1.77920935759372 | erot = 2.01251348063453 | epot = -21.0971977522748 | etot = -17.3054749140466
-299000 ekin = 1.87538650376615 | erot = 1.65135039658662 | epot = -21.119277949862 | etot = -17.5925410495092
-300000 ekin = 2.31670567519938 | erot = 1.51090264865399 | epot = -21.1789130994511 | etot = -17.3513047755977
-301000 ekin = 2.00567209290794 | erot = 2.01270349508403 | epot = -21.2857234594099 | etot = -17.2673478714179
-302000 ekin = 1.78598592595272 | erot = 2.23540554928791 | epot = -21.3905601140029 | etot = -17.3691686387623
-303000 ekin = 2.73278841880506 | erot = 1.64856089415774 | epot = -21.3608973804115 | etot = -16.9795480674487
-304000 ekin = 2.5809493598196 | erot = 2.00558555026354 | epot = -21.400198286629 | etot = -16.8136633765459
-305000 ekin = 2.43647384348742 | erot = 2.28275438290433 | epot = -21.3863075230184 | etot = -16.6670792966266
-306000 ekin = 2.14332823539982 | erot = 2.43384616344108 | epot = -21.3233075109442 | etot = -16.7461331121033
-307000 ekin = 3.21424191196813 | erot = 3.27591538479567 | epot = -21.289790084126 | etot = -14.7996327873622
-308000 ekin = 3.45838026839177 | erot = 2.68116130354005 | epot = -21.3419403426811 | etot = -15.2023987707493
-309000 ekin = 2.38041738433959 | erot = 2.92081370932153 | epot = -21.4463399141034 | etot = -16.1451088204423
-310000 ekin = 2.50977269558789 | erot = 2.34824464102404 | epot = -21.4648074532888 | etot = -16.6067901166769
-311000 ekin = 2.5748862881926 | erot = 2.29375467353798 | epot = -21.5151382155269 | etot = -16.6464972537963
-312000 ekin = 2.09623150906876 | erot = 2.93795890592973 | epot = -21.6260240426366 | etot = -16.5918336276381
-313000 ekin = 1.81844997291941 | erot = 2.28463898505894 | epot = -21.6999003790643 | etot = -17.596811421086
-314000 ekin = 2.32283241742321 | erot = 2.19580475273395 | epot = -21.6870491287185 | etot = -17.1684119585614
-315000 ekin = 1.84546653836013 | erot = 2.13886071139629 | epot = -21.7312132691438 | etot = -17.7468860193874
-316000 ekin = 2.1657114199577 | erot = 3.03124199276296 | epot = -21.7430929234306 | etot = -16.54613951071
-317000 ekin = 2.42793755919909 | erot = 3.57187833839243 | epot = -21.8303487369249 | etot = -15.8305328393334
-318000 ekin = 2.31418145055206 | erot = 3.02858542885927 | epot = -21.9347898317926 | etot = -16.5920229523813
-319000 ekin = 2.35032973997068 | erot = 3.16078759112676 | epot = -22.0387665246751 | etot = -16.5276491935776
-320000 ekin = 1.78202525445684 | erot = 2.83297321443626 | epot = -22.1187616541783 | etot = -17.5037631852852
-321000 ekin = 2.87441941784728 | erot = 2.26223197636946 | epot = -22.1065455913123 | etot = -16.9698941970956
-322000 ekin = 2.79013397204362 | erot = 2.68769432639937 | epot = -22.1121405540936 | etot = -16.6343122556507
-323000 ekin = 2.070121980457 | erot = 2.31830584817614 | epot = -22.1539458855415 | etot = -17.7655180569083
-324000 ekin = 2.58383941134684 | erot = 2.58296807603305 | epot = -22.1539753505052 | etot = -16.9871678631253
-325000 ekin = 3.43451304817783 | erot = 2.45405386180799 | epot = -21.938960387404 | etot = -16.0503934774182
-326000 ekin = 3.49680929786584 | erot = 2.85196633398114 | epot = -21.8204400999953 | etot = -15.4716644681484
-327000 ekin = 2.68799300805475 | erot = 2.21805195956658 | epot = -21.7892073548558 | etot = -16.8831623872344
-328000 ekin = 1.81477491971657 | erot = 2.35891534842887 | epot = -21.7275637950057 | etot = -17.5538735268603
-329000 ekin = 2.19319322627005 | erot = 2.40717958919079 | epot = -21.6826095784948 | etot = -17.0822367630339
-330000 ekin = 1.87131927244382 | erot = 2.03694340108432 | epot = -21.5934239674848 | etot = -17.6851612939566
-331000 ekin = 2.37197683084607 | erot = 1.80087022346347 | epot = -21.5641185835514 | etot = -17.3912715292419
-332000 ekin = 1.69601394569049 | erot = 2.54947032294377 | epot = -21.5986464339748 | etot = -17.3531621653406
-333000 ekin = 1.59867443991714 | erot = 2.14911483871163 | epot = -21.7162173059518 | etot = -17.968428027323
-334000 ekin = 2.25811733625553 | erot = 2.62323988136569 | epot = -21.7749416190679 | etot = -16.8935844014467
-335000 ekin = 2.93433632601273 | erot = 3.10350297573265 | epot = -21.7966831809595 | etot = -15.7588438792141
-336000 ekin = 2.76337640462581 | erot = 2.54930710489016 | epot = -21.7180312833467 | etot = -16.4053477738307
-337000 ekin = 3.19235531401951 | erot = 3.871461468741 | epot = -21.8022396262892 | etot = -14.7384228435286
-338000 ekin = 2.33305125173567 | erot = 2.13094194678888 | epot = -21.8068682042896 | etot = -17.3428750057651
-339000 ekin = 1.71673308889604 | erot = 2.30964121170971 | epot = -21.7941224580796 | etot = -17.7677481574738
-340000 ekin = 1.59424151294027 | erot = 3.16324993863714 | epot = -21.7679173396748 | etot = -17.0104258880974
-341000 ekin = 1.69465464335694 | erot = 3.18694861883741 | epot = -21.7067352043109 | etot = -16.8251319421166
-342000 ekin = 1.81243763026219 | erot = 2.60448215582795 | epot = -21.5993126794634 | etot = -17.1823928933732
-343000 ekin = 3.08243814047349 | erot = 2.92174663333229 | epot = -21.5855979229594 | etot = -15.5814131491537
-344000 ekin = 2.94964594107349 | erot = 3.10231272046814 | epot = -21.5506154266351 | etot = -15.4986567650935
-345000 ekin = 2.34525111670595 | erot = 2.88045261854214 | epot = -21.530734043011 | etot = -16.3050303077629
-346000 ekin = 2.03136740406842 | erot = 3.44352096435561 | epot = -21.4703041890966 | etot = -15.9954158206726
-347000 ekin = 2.34515762081498 | erot = 1.91414074840887 | epot = -21.3488386855954 | etot = -17.0895403163716
-348000 ekin = 2.76763212340836 | erot = 2.78035348102326 | epot = -21.3102796687364 | etot = -15.7622940643048
-349000 ekin = 2.29342234253801 | erot = 3.14526664575919 | epot = -21.3922932631024 | etot = -15.9536042748052
-350000 ekin = 2.17828641691343 | erot = 2.38211689163937 | epot = -21.3570978647003 | etot = -16.7966945561475
-351000 ekin = 2.2787342054874 | erot = 2.85568682453816 | epot = -21.3165609660186 | etot = -16.182139935993
-352000 ekin = 2.70894563927919 | erot = 2.77656375044279 | epot = -21.3565059314145 | etot = -15.8709965416925
-353000 ekin = 1.74748047732916 | erot = 2.14191122851258 | epot = -21.3195625770357 | etot = -17.430170871194
-354000 ekin = 2.30492780756569 | erot = 2.37159952583724 | epot = -21.3742968901642 | etot = -16.6977695567613
-355000 ekin = 2.32493886573113 | erot = 2.38411746089986 | epot = -21.339340741587 | etot = -16.630284414956
-356000 ekin = 2.97496495432681 | erot = 2.99166555175531 | epot = -21.2468948072712 | etot = -15.2802643011891
-357000 ekin = 1.79541671946026 | erot = 2.13971792108731 | epot = -21.2216819829681 | etot = -17.2865473424205
-358000 ekin = 2.06637919290965 | erot = 1.90765307155781 | epot = -21.2447441674953 | etot = -17.2707119030279
-359000 ekin = 2.02344077580052 | erot = 2.11726163321539 | epot = -21.2183688961264 | etot = -17.0776664871105
-360000 ekin = 2.64012587839158 | erot = 2.43776362828977 | epot = -21.1472477161847 | etot = -16.0693582095034
-361000 ekin = 2.41850555983883 | erot = 2.39054736245268 | epot = -21.2133787743639 | etot = -16.4043258520724
-362000 ekin = 2.2486199222758 | erot = 2.04489136793498 | epot = -21.2088914287919 | etot = -16.9153801385811
-363000 ekin = 3.21904252076973 | erot = 1.79717950163014 | epot = -21.2620537293498 | etot = -16.24583170695
-364000 ekin = 2.98456974484978 | erot = 2.18316673460244 | epot = -21.2883338312843 | etot = -16.120597351832
-365000 ekin = 2.49427392981408 | erot = 2.31205455481899 | epot = -21.4001153296815 | etot = -16.5937868450484
-366000 ekin = 2.61706523565787 | erot = 2.20229130507576 | epot = -21.4506718008963 | etot = -16.6313152601626
-367000 ekin = 2.24650816549397 | erot = 1.87906237362997 | epot = -21.5207044850599 | etot = -17.395133945936
-368000 ekin = 2.46672276241561 | erot = 2.37638546053105 | epot = -21.5628581383217 | etot = -16.719749915375
-369000 ekin = 2.0361463514985 | erot = 2.85426887707092 | epot = -21.6803034764487 | etot = -16.7898882478793
-370000 ekin = 2.13410724028003 | erot = 2.17304603842011 | epot = -21.7343761700059 | etot = -17.4272228913057
-371000 ekin = 2.21722409826113 | erot = 2.11058746733931 | epot = -21.6422617131999 | etot = -17.3144501475994
-372000 ekin = 1.88083333566672 | erot = 1.90617172826128 | epot = -21.6005499693119 | etot = -17.8135449053839
-373000 ekin = 1.98298204516521 | erot = 1.7826768212841 | epot = -21.5708808628646 | etot = -17.8052219964153
-374000 ekin = 2.88981201933267 | erot = 1.90326894499807 | epot = -21.4624711307906 | etot = -16.6693901664599
-375000 ekin = 2.31951869092548 | erot = 1.92779670517485 | epot = -21.3521768069862 | etot = -17.1048614108859
-376000 ekin = 2.60113015271721 | erot = 2.31181306588443 | epot = -21.34681055463 | etot = -16.4338673360284
-377000 ekin = 2.23867315344603 | erot = 1.65923992926405 | epot = -21.2611852709132 | etot = -17.3632721882031
-378000 ekin = 2.38125181613767 | erot = 2.54002618279123 | epot = -21.2390275318703 | etot = -16.3177495329414
-379000 ekin = 2.06952281308678 | erot = 2.11888196225294 | epot = -21.1940256065771 | etot = -17.0056208312374
-380000 ekin = 2.59961269461524 | erot = 2.37512007885032 | epot = -21.1885781090515 | etot = -16.213845335586
-381000 ekin = 2.42019573552876 | erot = 2.20667402504615 | epot = -21.1989968748535 | etot = -16.5721271142786
-382000 ekin = 2.04746564398744 | erot = 3.34439482672214 | epot = -21.2903574441546 | etot = -15.898496973445
-383000 ekin = 2.65699216362738 | erot = 1.56546061375907 | epot = -21.3572338418187 | etot = -17.1347810644323
-384000 ekin = 2.43156675693925 | erot = 2.00097327452754 | epot = -21.3434156392383 | etot = -16.9108756077715
-385000 ekin = 1.95152101616516 | erot = 3.28345377140316 | epot = -21.4173973675699 | etot = -16.1824225800016
-386000 ekin = 2.10919215730741 | erot = 2.90700736383438 | epot = -21.3963452767616 | etot = -16.3801457556198
-387000 ekin = 2.34448447096483 | erot = 2.50155013212482 | epot = -21.3487258248085 | etot = -16.5026912217188
-388000 ekin = 2.71771591111728 | erot = 2.76803950274557 | epot = -21.3515918112167 | etot = -15.8658363973538
-389000 ekin = 3.06825183100774 | erot = 3.06148533146043 | epot = -21.4826430036712 | etot = -15.352905841203
-390000 ekin = 2.56997560639923 | erot = 2.05646161654306 | epot = -21.5623801506969 | etot = -16.9359429277546
-391000 ekin = 2.1110114400687 | erot = 2.44612603817532 | epot = -21.6052888202632 | etot = -17.0481513420192
-392000 ekin = 2.58328475785099 | erot = 2.75249392862467 | epot = -21.7336094646939 | etot = -16.3978307782182
-393000 ekin = 2.03977041996533 | erot = 1.67448219405537 | epot = -21.8740604202475 | etot = -18.1598078062268
-394000 ekin = 2.1229408356241 | erot = 2.43410977254956 | epot = -21.9094739378951 | etot = -17.3524233297215
-395000 ekin = 2.48696003315341 | erot = 2.48225062557349 | epot = -21.8799685903484 | etot = -16.9107579316215
-396000 ekin = 3.18909661029635 | erot = 1.62675064803774 | epot = -21.852000027704 | etot = -17.0361527693699
-397000 ekin = 2.39161566907255 | erot = 2.17052346752456 | epot = -21.7939512244376 | etot = -17.2318120878405
-398000 ekin = 2.29946433742665 | erot = 2.18115834594541 | epot = -21.7285069861956 | etot = -17.2478843028235
-399000 ekin = 2.65449075133045 | erot = 2.80318185995815 | epot = -21.6503181327212 | etot = -16.1926455214326
-400000 ekin = 1.800915604111 | erot = 2.76596769548035 | epot = -21.6418619272709 | etot = -17.0749786276796
-401000 ekin = 2.35073130822393 | erot = 3.12299222057742 | epot = -21.6675586342212 | etot = -16.1938351054199
-402000 ekin = 3.95550191914708 | erot = 3.58855023837879 | epot = -21.5840051268209 | etot = -14.039952969295
-403000 ekin = 3.59615502379622 | erot = 3.44558176696766 | epot = -21.5781150073618 | etot = -14.5363782165979
-404000 ekin = 2.50360365952137 | erot = 3.01285184176069 | epot = -21.6258060641304 | etot = -16.1093505628483
-405000 ekin = 2.77241560720114 | erot = 3.10596549510785 | epot = -21.7046789178921 | etot = -15.8262978155831
-406000 ekin = 2.33934923007339 | erot = 2.04671975867732 | epot = -21.8191042863881 | etot = -17.4330352976373
-407000 ekin = 2.34277955096233 | erot = 1.89301717692528 | epot = -21.8450916691373 | etot = -17.6092949412497
-408000 ekin = 1.91561948833426 | erot = 2.1955160435361 | epot = -21.874404183535 | etot = -17.7632686516646
-409000 ekin = 1.98819074442449 | erot = 1.93870533007335 | epot = -21.9219030266971 | etot = -17.9950069521992
-410000 ekin = 1.59047218684375 | erot = 1.93259851333215 | epot = -21.9698907875581 | etot = -18.4468200873822
-411000 ekin = 1.88305362601542 | erot = 2.47249081001964 | epot = -22.0985208042932 | etot = -17.7429763682581
-412000 ekin = 2.51301623282815 | erot = 2.67550740966368 | epot = -22.2078537029906 | etot = -17.0193300604988
-413000 ekin = 2.81407439938451 | erot = 3.21402559358061 | epot = -22.1310120840188 | etot = -16.1029120910537
-414000 ekin = 2.79247479268938 | erot = 2.73425265524032 | epot = -22.0977113063587 | etot = -16.570983858429
-415000 ekin = 2.47916660937973 | erot = 2.25382914436718 | epot = -22.1646477745645 | etot = -17.4316520208176
-416000 ekin = 3.33232223339091 | erot = 1.56386062957 | epot = -22.1461937000839 | etot = -17.250010837123
-417000 ekin = 3.95877285814837 | erot = 2.43917045295872 | epot = -22.0789469190763 | etot = -15.6810036079692
-418000 ekin = 2.77978041892218 | erot = 2.67961998913592 | epot = -21.9429456651674 | etot = -16.4835452571093
-419000 ekin = 2.38024484823695 | erot = 2.99229133054454 | epot = -21.8677152868897 | etot = -16.4951791081082
-420000 ekin = 1.8087119495316 | erot = 1.84151089264677 | epot = -21.8596865313186 | etot = -18.2094636891402
-421000 ekin = 1.25971024821534 | erot = 1.84154088985395 | epot = -21.8144945739243 | etot = -18.713243435855
-422000 ekin = 1.38801644153196 | erot = 2.76287955544761 | epot = -21.9448046693443 | etot = -17.7939086723647
-423000 ekin = 1.61378102360037 | erot = 3.08643589903682 | epot = -21.9876910184368 | etot = -17.2874740957996
-424000 ekin = 2.38187559636675 | erot = 2.03497345340564 | epot = -22.0529622043823 | etot = -17.6361131546099
-425000 ekin = 2.30172600419956 | erot = 2.56124787306542 | epot = -22.0909144547264 | etot = -17.2279405774614
-426000 ekin = 2.08135734353847 | erot = 3.11029155110105 | epot = -22.0318884881516 | etot = -16.840239593512
-427000 ekin = 2.14905284759742 | erot = 2.44063059706749 | epot = -21.9221859408585 | etot = -17.3325024961936
-428000 ekin = 1.77884336055357 | erot = 1.65616500997461 | epot = -21.9003025672496 | etot = -18.4652941967215
-429000 ekin = 1.6463484323549 | erot = 2.54977814749913 | epot = -21.8505053104909 | etot = -17.6543787306369
-430000 ekin = 2.66566369380164 | erot = 2.85826638798746 | epot = -21.8749831872768 | etot = -16.3510531054877
-431000 ekin = 2.77262842672212 | erot = 1.57008239418361 | epot = -21.8682859290024 | etot = -17.5255751080967
-432000 ekin = 2.55459213758159 | erot = 1.62943387255927 | epot = -21.8357562133881 | etot = -17.6517302032473
-433000 ekin = 1.99645419170626 | erot = 2.46386731011039 | epot = -21.9426115259013 | etot = -17.4822900240846
-434000 ekin = 3.03855037499723 | erot = 2.70114732868001 | epot = -22.0521183162707 | etot = -16.3124206125934
-435000 ekin = 3.56249359412514 | erot = 1.3916907800745 | epot = -22.1907087359577 | etot = -17.236524361758
-436000 ekin = 2.9919519436941 | erot = 2.00780906096745 | epot = -22.1944569501236 | etot = -17.194695945462
-437000 ekin = 3.22983002449305 | erot = 1.78457838368284 | epot = -22.2079862630257 | etot = -17.1935778548498
-438000 ekin = 2.89357954274282 | erot = 1.84712438388029 | epot = -22.1640149633625 | etot = -17.4233110367394
-439000 ekin = 2.43548109922482 | erot = 2.6972566722099 | epot = -22.15552566419 | etot = -17.0227878927553
-440000 ekin = 2.2623759777343 | erot = 3.00532913929839 | epot = -22.1911581748161 | etot = -16.9234530577835
-441000 ekin = 2.91169601545459 | erot = 2.87109172357539 | epot = -22.3349024428918 | etot = -16.5521147038619
-442000 ekin = 2.09099397022228 | erot = 1.73520313922451 | epot = -22.4051258365299 | etot = -18.5789287270832
-443000 ekin = 1.89190436364779 | erot = 2.0033880577304 | epot = -22.4571595679749 | etot = -18.5618671465967
-444000 ekin = 2.07260612589383 | erot = 2.15261859961606 | epot = -22.4762155543905 | etot = -18.2509908288806
-445000 ekin = 2.10794043544075 | erot = 2.27849500108989 | epot = -22.528911365565 | etot = -18.1424759290343
-446000 ekin = 2.43249129570082 | erot = 2.857987858417 | epot = -22.5578450371516 | etot = -17.2673658830337
-447000 ekin = 2.18427449291498 | erot = 2.9948705870288 | epot = -22.6332096652429 | etot = -17.4540645852991
-448000 ekin = 2.33125251154889 | erot = 2.9537271150568 | epot = -22.6544934614541 | etot = -17.3695138348484
-449000 ekin = 2.34830834177128 | erot = 2.93433423081579 | epot = -22.6524261630772 | etot = -17.3697835904901
-450000 ekin = 1.83059864091627 | erot = 1.69583085832557 | epot = -22.5959718193006 | etot = -19.0695423200588
-451000 ekin = 1.97008420530445 | erot = 1.93005789483907 | epot = -22.6042016377466 | etot = -18.7040595376031
-452000 ekin = 1.36031716300771 | erot = 1.88416646481666 | epot = -22.5654500281941 | etot = -19.3209664003697
-453000 ekin = 2.08394677326601 | erot = 2.55637003071466 | epot = -22.3996731437446 | etot = -17.759356339764
-454000 ekin = 1.46122132979163 | erot = 2.19325045587991 | epot = -22.2559783518549 | etot = -18.6015065661833
-455000 ekin = 1.66159562683808 | erot = 2.72214658377913 | epot = -22.1100881227337 | etot = -17.7263459121165
-456000 ekin = 2.35139002285136 | erot = 1.99736695780608 | epot = -22.0265180206658 | etot = -17.6777610400084
-457000 ekin = 2.02337666353787 | erot = 2.36288174917836 | epot = -21.987041986587 | etot = -17.6007835738707
-458000 ekin = 1.74388716034854 | erot = 2.25704341258626 | epot = -22.0124765184275 | etot = -18.0115459454927
-459000 ekin = 2.51302694941203 | erot = 2.31610812350976 | epot = -22.0905335599533 | etot = -17.2613984870315
-460000 ekin = 2.20235980851235 | erot = 2.00073208070751 | epot = -22.0624281815267 | etot = -17.8593362923069
-461000 ekin = 2.27697813860511 | erot = 2.92153186175594 | epot = -22.0043780203814 | etot = -16.8058680200203
-462000 ekin = 2.61751250591993 | erot = 1.79446367088041 | epot = -22.034566251344 | etot = -17.6225900745436
-463000 ekin = 2.59076396942114 | erot = 3.29959067151567 | epot = -21.9680597931617 | etot = -16.0777051522249
-464000 ekin = 2.18897688760923 | erot = 2.37342380725931 | epot = -21.9014176363545 | etot = -17.3390169414859
-465000 ekin = 2.55336811292171 | erot = 3.60208553232435 | epot = -21.8218243406516 | etot = -15.6663706954055
-466000 ekin = 1.98087073364118 | erot = 2.88377492118972 | epot = -21.8240279062597 | etot = -16.9593822514288
-467000 ekin = 1.63963444033068 | erot = 2.61720118783827 | epot = -21.9072568806945 | etot = -17.6504212525255
-468000 ekin = 1.11353612829142 | erot = 3.36362638075103 | epot = -21.9675488944805 | etot = -17.490386385438
-469000 ekin = 1.72228182007046 | erot = 2.77659856111655 | epot = -21.9967286251287 | etot = -17.4978482439417
-470000 ekin = 1.86957223270987 | erot = 2.88200736733018 | epot = -22.0532435258198 | etot = -17.3016639257798
-471000 ekin = 2.73889257490363 | erot = 2.33805868565126 | epot = -22.1018048913227 | etot = -17.0248536307678
-472000 ekin = 2.69336835751318 | erot = 2.14497398823592 | epot = -22.1783319655624 | etot = -17.3399896198133
-473000 ekin = 2.2834012228809 | erot = 2.08779065134066 | epot = -22.2062566289287 | etot = -17.8350647547071
-474000 ekin = 2.2375339334342 | erot = 2.18021358366906 | epot = -22.2186470965394 | etot = -17.8008995794361
-475000 ekin = 2.52144972759887 | erot = 2.10742888877791 | epot = -22.2200376200674 | etot = -17.5911590036907
-476000 ekin = 2.21750839437398 | erot = 1.76993465858265 | epot = -22.122840778158 | etot = -18.1353977252014
-477000 ekin = 2.49639604606981 | erot = 2.38997154938616 | epot = -22.0914213950017 | etot = -17.2050537995458
-478000 ekin = 1.92476411077776 | erot = 2.05068061613982 | epot = -22.1165013146126 | etot = -18.141056587695
-479000 ekin = 2.27814065534965 | erot = 3.09902158675162 | epot = -22.1039609371193 | etot = -16.726798695018
-480000 ekin = 1.67684718675217 | erot = 2.75298455656159 | epot = -22.107572084908 | etot = -17.6777403415942
-481000 ekin = 1.82004035403442 | erot = 2.94243611851483 | epot = -22.0570042571709 | etot = -17.2945277846216
-482000 ekin = 2.15620792762657 | erot = 2.07225318674483 | epot = -22.0195504604851 | etot = -17.7910893461137
-483000 ekin = 1.49597937205779 | erot = 1.99748154603234 | epot = -21.9846691787552 | etot = -18.4912082606651
-484000 ekin = 1.84801031899853 | erot = 2.33839306142132 | epot = -22.057622803598 | etot = -17.8712194231781
-485000 ekin = 1.63994449952444 | erot = 2.49474020960605 | epot = -22.0873319631203 | etot = -17.9526472539898
-486000 ekin = 1.86878710017944 | erot = 2.15121977781066 | epot = -22.0738722433192 | etot = -18.0538653653291
-487000 ekin = 2.36575535267026 | erot = 3.1012540127672 | epot = -22.144928398152 | etot = -16.6779190327145
-488000 ekin = 2.28442246943195 | erot = 3.25683393002514 | epot = -22.0988506325681 | etot = -16.557594233111
-489000 ekin = 2.42271484675 | erot = 2.545421459121 | epot = -22.0089541135478 | etot = -17.0408178076768
-490000 ekin = 2.15700463004959 | erot = 3.54046810332718 | epot = -21.9046622319151 | etot = -16.2071894985384
-491000 ekin = 2.21877065503535 | erot = 2.48745097433186 | epot = -21.7908019627883 | etot = -17.0845803334211
-492000 ekin = 2.42517437413503 | erot = 2.76311171529556 | epot = -21.7601749752715 | etot = -16.5718888858409
-493000 ekin = 1.78704503482098 | erot = 2.27560531894263 | epot = -21.8193757259442 | etot = -17.7567253721806
-494000 ekin = 2.08676036701357 | erot = 2.99995787427429 | epot = -21.8611051542237 | etot = -16.7743869129359
-495000 ekin = 2.13526814465422 | erot = 2.49327519100041 | epot = -21.9512664264056 | etot = -17.322723090751
-496000 ekin = 2.04396376951351 | erot = 2.616205394925 | epot = -21.9926597066747 | etot = -17.3324905422362
-497000 ekin = 2.51384009922531 | erot = 1.7082513952147 | epot = -21.9316573881385 | etot = -17.7095658936985
-498000 ekin = 2.15599563393455 | erot = 1.79545847566161 | epot = -21.8684844569259 | etot = -17.9170303473297
-499000 ekin = 3.01748439271979 | erot = 1.75754764004203 | epot = -21.8933218662966 | etot = -17.1182898335348
-500000 ekin = 2.75260982901106 | erot = 2.51842805388797 | epot = -21.8943946135574 | etot = -16.6233567306584
-501000 ekin = 2.67931288903133 | erot = 3.01160406637169 | epot = -21.7750232065095 | etot = -16.0841062511065
-502000 ekin = 1.89360306182664 | erot = 3.89791941021244 | epot = -21.6573468922303 | etot = -15.8658244201912
-503000 ekin = 1.79321931974652 | erot = 2.94204976962203 | epot = -21.4684952360274 | etot = -16.7332261466588
-504000 ekin = 1.67757593959819 | erot = 3.03667519772549 | epot = -21.3740498051044 | etot = -16.6597986677807
-505000 ekin = 2.71879314198246 | erot = 2.13553052885652 | epot = -21.3748517524097 | etot = -16.5205280815708
-506000 ekin = 2.26416011641767 | erot = 2.03983903573872 | epot = -21.3744734731022 | etot = -17.0704743209458
-507000 ekin = 3.1361217829786 | erot = 2.43598082432094 | epot = -21.4637546760327 | etot = -15.8916520687332
-508000 ekin = 2.50986106907072 | erot = 2.54739392181408 | epot = -21.6231060681634 | etot = -16.5658510772786
-509000 ekin = 2.11468804004737 | erot = 2.82565642150502 | epot = -21.7737120459513 | etot = -16.833367584399
-510000 ekin = 2.15001055304937 | erot = 1.42727017491936 | epot = -21.8417870574446 | etot = -18.2645063294759
-511000 ekin = 2.52545394756595 | erot = 2.75161712587396 | epot = -21.9086876613652 | etot = -16.6316165879253
-512000 ekin = 2.30866784309731 | erot = 2.74554976662382 | epot = -21.9096028664776 | etot = -16.8553852567565
-513000 ekin = 2.48902345599679 | erot = 2.14823762928073 | epot = -21.8729373600799 | etot = -17.2356762748023
-514000 ekin = 2.80071109914889 | erot = 2.54489890263222 | epot = -22.0260959105663 | etot = -16.6804859087852
-515000 ekin = 2.54951114466541 | erot = 1.81830545608794 | epot = -22.1182236024142 | etot = -17.7504070016608
-516000 ekin = 2.82429114749714 | erot = 2.22223190254032 | epot = -22.2027443448739 | etot = -17.1562212948364
-517000 ekin = 2.0440652856654 | erot = 2.05268379810237 | epot = -22.2270328001489 | etot = -18.1302837163812
-518000 ekin = 2.19098614618396 | erot = 2.75233490105158 | epot = -22.2209877154937 | etot = -17.2776666682582
-519000 ekin = 2.24036502705843 | erot = 2.22532553600965 | epot = -22.3180679614818 | etot = -17.8523773984137
-520000 ekin = 1.89058003919379 | erot = 2.20041260684314 | epot = -22.4024099853452 | etot = -18.3114173393083
-521000 ekin = 2.59235690452871 | erot = 1.87867658572833 | epot = -22.562076955749 | etot = -18.091043465492
-522000 ekin = 3.47612340255834 | erot = 1.77091315262669 | epot = -22.6560013672146 | etot = -17.4089648120296
-523000 ekin = 2.86973311568959 | erot = 2.45931135481362 | epot = -22.7015468187878 | etot = -17.3725023482846
-524000 ekin = 2.43256318748705 | erot = 2.35726786724123 | epot = -22.6382055947879 | etot = -17.8483745400596
-525000 ekin = 1.5862220801759 | erot = 2.67712917770356 | epot = -22.6016118927227 | etot = -18.3382606348432
-526000 ekin = 1.68941966580457 | erot = 1.56387338489763 | epot = -22.5489288531346 | etot = -19.2956358024324
-527000 ekin = 2.25322718958956 | erot = 1.91908592764601 | epot = -22.4417549635527 | etot = -18.2694418463172
-528000 ekin = 2.66412422381676 | erot = 2.81704928468167 | epot = -22.424921723381 | etot = -16.9437482148826
-529000 ekin = 2.68379060052796 | erot = 3.01205280488719 | epot = -22.4295574265689 | etot = -16.7337140211538
-530000 ekin = 2.58073227215728 | erot = 2.12870295195895 | epot = -22.2883086480465 | etot = -17.5788734239303
-531000 ekin = 2.96770457160388 | erot = 2.3539174245284 | epot = -22.185671173874 | etot = -16.8640491777417
-532000 ekin = 2.56038964370912 | erot = 2.30878740571671 | epot = -22.1997799918586 | etot = -17.3306029424328
-533000 ekin = 2.47143825522097 | erot = 2.96338918263316 | epot = -22.2065233272062 | etot = -16.771695889352
-534000 ekin = 2.10112886915673 | erot = 2.0617073534125 | epot = -22.2366529232831 | etot = -18.0738167007138
-535000 ekin = 3.76894732289842 | erot = 2.64646203076615 | epot = -22.2276744548844 | etot = -15.8122651012198
-536000 ekin = 2.7696162230836 | erot = 1.9580523477121 | epot = -22.165452917338 | etot = -17.4377843465423
-537000 ekin = 2.84154244437418 | erot = 2.62704512023092 | epot = -22.0849688339384 | etot = -16.6163812693333
-538000 ekin = 2.6844256357838 | erot = 2.11441739965432 | epot = -22.0125688846838 | etot = -17.2137258492457
-539000 ekin = 2.71421145807768 | erot = 2.40915133591279 | epot = -22.1313332530724 | etot = -17.0079704590819
-540000 ekin = 2.43518407250594 | erot = 2.49363815768249 | epot = -22.2749632551309 | etot = -17.3461410249425
-541000 ekin = 3.40444579850307 | erot = 2.79359613706623 | epot = -22.3466180642399 | etot = -16.1485761286706
-542000 ekin = 2.43275262454038 | erot = 2.89267129498909 | epot = -22.3556133688797 | etot = -17.0301894493503
-543000 ekin = 2.33375802900843 | erot = 2.8782226670354 | epot = -22.3545030310921 | etot = -17.1425223350483
-544000 ekin = 2.20372430185483 | erot = 1.45976141003991 | epot = -22.3227611685587 | etot = -18.659275456664
-545000 ekin = 2.44172510086273 | erot = 2.14426798374486 | epot = -22.3064237448697 | etot = -17.7204306602621
-546000 ekin = 1.97339115566055 | erot = 2.22847557914697 | epot = -22.2636677476265 | etot = -18.061801012819
-547000 ekin = 2.54002001617726 | erot = 1.88945501268907 | epot = -22.2158143598029 | etot = -17.7863393309366
-548000 ekin = 1.68526456618957 | erot = 1.65049155866195 | epot = -22.1214578510427 | etot = -18.7857017261912
-549000 ekin = 1.87014690614357 | erot = 2.68376307045223 | epot = -22.3040985050479 | etot = -17.7501885284521
-550000 ekin = 1.8122987774087 | erot = 1.59166644509218 | epot = -22.4560870327804 | etot = -19.0521218102795
-551000 ekin = 2.18773128797503 | erot = 2.27087388044657 | epot = -22.5158361799814 | etot = -18.0572310115598
-552000 ekin = 2.05249497087455 | erot = 2.50761265901317 | epot = -22.5719393540104 | etot = -18.0118317241227
-553000 ekin = 2.95454924363312 | erot = 2.14558063826842 | epot = -22.6616695566089 | etot = -17.5615396747074
-554000 ekin = 2.82907288726942 | erot = 1.93583607418193 | epot = -22.8114472173087 | etot = -18.0465382558574
-555000 ekin = 2.39144194814064 | erot = 2.26903467149231 | epot = -22.8607776699893 | etot = -18.2003010503564
-556000 ekin = 2.29377130416531 | erot = 2.58082229477441 | epot = -22.912355957237 | etot = -18.0377623582973
-557000 ekin = 2.83942594504113 | erot = 1.46630323732686 | epot = -22.995524783667 | etot = -18.689795601299
-558000 ekin = 2.74466783679159 | erot = 2.01704787654692 | epot = -23.0269943374554 | etot = -18.2652786241169
-559000 ekin = 3.32013685758138 | erot = 2.33070588278053 | epot = -23.0724440783112 | etot = -17.4216013379493
-560000 ekin = 3.06575014862304 | erot = 2.32407723614369 | epot = -23.0584521203812 | etot = -17.6686247356144
-561000 ekin = 2.86678914129225 | erot = 2.08494050984237 | epot = -22.9757329649368 | etot = -18.0240033138022
-562000 ekin = 3.27279507804288 | erot = 2.51484206553919 | epot = -22.876340054703 | etot = -17.0887029111209
-563000 ekin = 2.66038070150058 | erot = 1.6411653076616 | epot = -22.8496252506976 | etot = -18.5480792415354
-564000 ekin = 2.80463843262515 | erot = 2.52666063138349 | epot = -22.8040898690868 | etot = -17.4727908050782
-565000 ekin = 2.64623234011006 | erot = 2.04560086917497 | epot = -22.7528472206812 | etot = -18.0610140113961
-566000 ekin = 2.31861442156789 | erot = 2.17941765713977 | epot = -22.7559143900142 | etot = -18.2578823113065
-567000 ekin = 1.93226018038665 | erot = 2.82020539323093 | epot = -22.7113049006744 | etot = -17.9588393270568
-568000 ekin = 2.20139908423164 | erot = 2.21734716414422 | epot = -22.7309883250973 | etot = -18.3122420767214
-569000 ekin = 2.47190977966691 | erot = 2.65968832242272 | epot = -22.6724326928843 | etot = -17.5408345907946
-570000 ekin = 2.43697670060318 | erot = 1.88669477532771 | epot = -22.6652860601546 | etot = -18.3416145842237
-571000 ekin = 2.89014026085716 | erot = 2.95617526869998 | epot = -22.6585089246085 | etot = -16.8121933950514
-572000 ekin = 1.93596118948627 | erot = 3.77290573984752 | epot = -22.6179860492832 | etot = -16.9091191199494
-573000 ekin = 2.40454634711712 | erot = 2.31316721466244 | epot = -22.5941857447927 | etot = -17.8764721830132
-574000 ekin = 1.69171540489496 | erot = 2.32939319863946 | epot = -22.6485181547003 | etot = -18.6274095511659
-575000 ekin = 1.84147438222145 | erot = 1.86451086977538 | epot = -22.7257563443533 | etot = -19.0197710923564
-576000 ekin = 3.22125710715105 | erot = 2.95826776175098 | epot = -22.6735851458117 | etot = -16.4940602769097
-577000 ekin = 2.86653117003728 | erot = 2.88010628292142 | epot = -22.6061554079342 | etot = -16.8595179549755
-578000 ekin = 2.38032268318988 | erot = 2.7671019602175 | epot = -22.4015577816724 | etot = -17.254133138265
-579000 ekin = 2.40088404436445 | erot = 1.99411758494037 | epot = -22.2441807849415 | etot = -17.8491791556366
-580000 ekin = 2.62022193893446 | erot = 1.97772953708398 | epot = -22.0981459564787 | etot = -17.5001944804603
-581000 ekin = 2.04609920382364 | erot = 3.02021971917519 | epot = -21.9713515823038 | etot = -16.9050326593049
-582000 ekin = 2.17556767215607 | erot = 3.10885810822425 | epot = -21.8451828402322 | etot = -16.5607570598519
-583000 ekin = 2.12792577884129 | erot = 2.7142175246668 | epot = -21.8090540348 | etot = -16.9669107312919
-584000 ekin = 2.99197492146327 | erot = 2.6185428756741 | epot = -21.801471166218 | etot = -16.1909533690806
-585000 ekin = 2.41600413666428 | erot = 2.49968403996097 | epot = -21.758207975142 | etot = -16.8425197985167
-586000 ekin = 3.57880609498066 | erot = 1.99026777936242 | epot = -21.7793800190222 | etot = -16.2103061446791
-587000 ekin = 3.5356931879588 | erot = 1.96660845702857 | epot = -21.7574182658134 | etot = -16.255116620826
-588000 ekin = 2.80385841316336 | erot = 1.58927534150912 | epot = -21.7290695763864 | etot = -17.3359358217139
-589000 ekin = 2.31178332958481 | erot = 2.19605556561578 | epot = -21.7771889269559 | etot = -17.2693500317554
-590000 ekin = 2.57159955455666 | erot = 1.71441305781987 | epot = -21.7801644206484 | etot = -17.4941518082719
-591000 ekin = 1.90027597697965 | erot = 3.807942925131 | epot = -21.8693595444135 | etot = -16.1611406423029
-592000 ekin = 2.10287592275467 | erot = 2.85572724854608 | epot = -21.9132458203291 | etot = -16.9546426490283
-593000 ekin = 1.6630679389305 | erot = 2.4593797067513 | epot = -21.9499391362603 | etot = -17.8274914905785
-594000 ekin = 1.85147249869391 | erot = 2.37596539021725 | epot = -22.0748010854883 | etot = -17.8473631965771
-595000 ekin = 1.62801913987931 | erot = 2.13760745860406 | epot = -22.2650343535208 | etot = -18.4994077550374
-596000 ekin = 1.8507787756783 | erot = 1.55277904845735 | epot = -22.3618759263936 | etot = -18.958318102258
-597000 ekin = 2.21873580046472 | erot = 2.31247364510899 | epot = -22.4218283315558 | etot = -17.8906188859821
-598000 ekin = 1.87152940931079 | erot = 3.02770945247866 | epot = -22.4928956008977 | etot = -17.5936567391083
-599000 ekin = 2.84160333456022 | erot = 2.19202304201413 | epot = -22.5210806388342 | etot = -17.4874542622599
-600000 ekin = 2.63824255094171 | erot = 2.13280883838529 | epot = -22.4361553764614 | etot = -17.6651039871344
-601000 ekin = 2.95991744971104 | erot = 3.20891387142302 | epot = -22.3089419175364 | etot = -16.1401105964023
-602000 ekin = 2.94287171911394 | erot = 2.68015446943143 | epot = -22.2205146380183 | etot = -16.5974884494729
-603000 ekin = 2.59651768027527 | erot = 2.70994674634415 | epot = -22.1626040385702 | etot = -16.8561396119508
-604000 ekin = 1.79237423166218 | erot = 2.11638057359598 | epot = -22.1934477586593 | etot = -18.2846929534011
-605000 ekin = 1.83068473031178 | erot = 2.27957438186889 | epot = -22.2254684973409 | etot = -18.1152093851602
-606000 ekin = 2.3318585405123 | erot = 2.19626289047849 | epot = -22.1692552740622 | etot = -17.6411338430714
-607000 ekin = 2.71184010988539 | erot = 2.97108975720826 | epot = -22.1536579122904 | etot = -16.4707280451968
-608000 ekin = 2.42009843612053 | erot = 2.4160965003039 | epot = -22.110570505977 | etot = -17.2743755695526
-609000 ekin = 1.88829617874732 | erot = 2.63290748875971 | epot = -21.9999822454274 | etot = -17.4787785779204
-610000 ekin = 3.00361337450474 | erot = 2.1770990927646 | epot = -21.9226199750059 | etot = -16.7419075077366
-611000 ekin = 2.45804405292799 | erot = 2.74756316868512 | epot = -21.9190479764513 | etot = -16.7134407548382
-612000 ekin = 2.52217588638914 | erot = 2.13391253924555 | epot = -21.9544188877756 | etot = -17.2983304621409
-613000 ekin = 3.03676008822022 | erot = 2.11841016157454 | epot = -22.0017416346015 | etot = -16.8465713848068
-614000 ekin = 2.28555718180927 | erot = 3.00540928021108 | epot = -22.076196502849 | etot = -16.7852300408287
-615000 ekin = 1.68510287809686 | erot = 2.62386193001631 | epot = -22.0327006368424 | etot = -17.7237358287293
-616000 ekin = 1.93880828018172 | erot = 2.84237691352499 | epot = -22.0612297066235 | etot = -17.2800445129167
-617000 ekin = 2.16704933019324 | erot = 2.51662857724104 | epot = -22.0595683849495 | etot = -17.3758904775152
-618000 ekin = 3.09933970351516 | erot = 2.74545743402537 | epot = -22.0170483082271 | etot = -16.1722511706866
-619000 ekin = 3.43176670397203 | erot = 2.12195823326367 | epot = -21.9875785418916 | etot = -16.4338536046559
-620000 ekin = 4.28780554984769 | erot = 2.22709196760531 | epot = -21.9605251543895 | etot = -15.4456276369365
-621000 ekin = 3.0817124482252 | erot = 2.57159564010566 | epot = -21.9025163812385 | etot = -16.2492082929077
-622000 ekin = 2.7316886075754 | erot = 2.62820058118157 | epot = -21.8412338594045 | etot = -16.4813446706475
-623000 ekin = 2.85452079274903 | erot = 2.89943500147418 | epot = -21.6852443941174 | etot = -15.9312885998942
-624000 ekin = 2.03273271064348 | erot = 3.41737453659277 | epot = -21.5180611078538 | etot = -16.0679538606176
-625000 ekin = 2.93860287466087 | erot = 2.67773023023639 | epot = -21.3855450802948 | etot = -15.7692119753975
-626000 ekin = 2.62772208534214 | erot = 2.18165419852426 | epot = -21.3747765229082 | etot = -16.5654002390418
-627000 ekin = 2.31977818310487 | erot = 2.39484209061114 | epot = -21.4372090577008 | etot = -16.7225887839848
-628000 ekin = 2.22183190227213 | erot = 2.76412054255637 | epot = -21.5969078027882 | etot = -16.6109553579597
-629000 ekin = 2.21761787409423 | erot = 1.98066149405243 | epot = -21.7578561859452 | etot = -17.5595768177986
-630000 ekin = 2.47350494176362 | erot = 2.13931642231379 | epot = -21.7773766650218 | etot = -17.1645553009444
-631000 ekin = 2.05047278007875 | erot = 1.79296462014617 | epot = -21.7869475538217 | etot = -17.9435101535968
-632000 ekin = 1.64845667747476 | erot = 3.28396465847895 | epot = -21.8333012025328 | etot = -16.9008798665791
-633000 ekin = 2.3500132343185 | erot = 2.33909753328782 | epot = -21.9539301797825 | etot = -17.2648194121761
-634000 ekin = 2.35704893279045 | erot = 2.4648325451317 | epot = -22.0204072629832 | etot = -17.1985257850611
-635000 ekin = 1.98907577162677 | erot = 3.37071781675286 | epot = -22.0690924871448 | etot = -16.7092988987652
-636000 ekin = 2.50984196335063 | erot = 2.4868899453394 | epot = -22.0714906026257 | etot = -17.0747586939356
-637000 ekin = 2.77501317112848 | erot = 2.80709332215511 | epot = -21.9923972278243 | etot = -16.4102907345407
-638000 ekin = 2.43799129572064 | erot = 2.79007198504632 | epot = -22.0591413868447 | etot = -16.8310781060777
-639000 ekin = 1.88073995546173 | erot = 2.09679843998315 | epot = -22.0499554202514 | etot = -18.0724170248065
-640000 ekin = 2.08188045172847 | erot = 3.35894090591921 | epot = -21.9976614802368 | etot = -16.5568401225891
-641000 ekin = 2.09182367506332 | erot = 2.24091541077085 | epot = -22.0969663672431 | etot = -17.764227281409
-642000 ekin = 2.29630816296813 | erot = 2.69496533496292 | epot = -22.1529742829376 | etot = -17.1617007850066
-643000 ekin = 2.73580847855275 | erot = 2.20074971448877 | epot = -22.0965451673466 | etot = -17.1599869743051
-644000 ekin = 2.87754738253099 | erot = 3.41752705378108 | epot = -22.1314614085222 | etot = -15.8363869722101
-645000 ekin = 2.42917363330758 | erot = 2.10617126422417 | epot = -22.0684179655268 | etot = -17.5330730679951
-646000 ekin = 2.69471397724187 | erot = 1.80009045225373 | epot = -21.899080412774 | etot = -17.4042759832784
-647000 ekin = 2.47700110999563 | erot = 1.99221351689818 | epot = -21.6986646197609 | etot = -17.2294499928671
-648000 ekin = 2.27330015032657 | erot = 1.67398094476719 | epot = -21.7984825454865 | etot = -17.8512014503928
-649000 ekin = 2.56285740395647 | erot = 1.7492398457574 | epot = -22.193749898698 | etot = -17.8816526489841
-650000 ekin = 2.76035969172864 | erot = 2.20984080080436 | epot = -22.3536470081185 | etot = -17.3834465155855
-651000 ekin = 2.26255154523698 | erot = 3.27496991661066 | epot = -22.4274148303115 | etot = -16.8898933684638
-652000 ekin = 2.37279828196649 | erot = 2.29630046443082 | epot = -22.4456643066012 | etot = -17.7765655602039
-653000 ekin = 2.07651844100825 | erot = 2.14699861111495 | epot = -22.4487464586909 | etot = -18.2252294065677
-654000 ekin = 2.31499263290336 | erot = 1.84798657187727 | epot = -22.4715481148371 | etot = -18.3085689100565
-655000 ekin = 2.12344600536595 | erot = 1.79742316518917 | epot = -22.4407504825062 | etot = -18.5198813119511
-656000 ekin = 2.44238672537433 | erot = 2.33314467296102 | epot = -22.4050518721078 | etot = -17.6295204737724
-657000 ekin = 2.44684720738066 | erot = 2.8701090435522 | epot = -22.3954429054341 | etot = -17.0784866545012
-658000 ekin = 2.49369435044193 | erot = 2.86933833355584 | epot = -22.3577847118899 | etot = -16.9947520278921
-659000 ekin = 3.38707666874149 | erot = 2.79117377884123 | epot = -22.223368870827 | etot = -16.0451184232443
-660000 ekin = 2.69464750718904 | erot = 1.98877163007961 | epot = -22.0868371976708 | etot = -17.4034180604021
-661000 ekin = 2.21484386108131 | erot = 2.52686187560577 | epot = -21.9324475602906 | etot = -17.1907418236035
-662000 ekin = 2.04483468145689 | erot = 2.52786214958085 | epot = -21.8656118118387 | etot = -17.2929149808009
-663000 ekin = 2.25554994547888 | erot = 2.29981193022508 | epot = -21.8121151333291 | etot = -17.2567532576251
-664000 ekin = 2.38378154392877 | erot = 1.87242521142839 | epot = -21.7163692740767 | etot = -17.4601625187196
-665000 ekin = 2.64936843119576 | erot = 2.29899861147532 | epot = -21.6597356727188 | etot = -16.7113686300477
-666000 ekin = 1.64494457505825 | erot = 2.30638161556459 | epot = -21.5641898301394 | etot = -17.6128636395165
-667000 ekin = 1.65735220589392 | erot = 2.82614341732318 | epot = -21.4751653585362 | etot = -16.9916697353191
-668000 ekin = 2.4984482511387 | erot = 3.27950898400316 | epot = -21.3387145475146 | etot = -15.5607573123728
-669000 ekin = 1.61611201967415 | erot = 2.67203522811057 | epot = -21.2655442255719 | etot = -16.9773969777871
-670000 ekin = 2.23077474650819 | erot = 2.61363425835143 | epot = -21.200889249368 | etot = -16.3564802445084
-671000 ekin = 2.26765830930916 | erot = 2.16388121545908 | epot = -21.1515274648836 | etot = -16.7199879401153
-672000 ekin = 1.94916146819699 | erot = 1.65479713709718 | epot = -21.0650678898705 | etot = -17.4611092845763
-673000 ekin = 1.92556066199439 | erot = 2.07900172108798 | epot = -21.0394363569889 | etot = -17.0348739739065
-674000 ekin = 2.12432357869026 | erot = 2.16781085660272 | epot = -21.0725830613714 | etot = -16.7804486260784
-675000 ekin = 2.06851819258985 | erot = 2.48317287761026 | epot = -21.1036073609478 | etot = -16.5519162907477
-676000 ekin = 2.45484997181755 | erot = 2.79183078710856 | epot = -21.1301283632783 | etot = -15.8834476043522
-677000 ekin = 2.20334154136532 | erot = 2.62444584525115 | epot = -21.1495626618895 | etot = -16.321775275273
-678000 ekin = 2.1472401432145 | erot = 2.79545747432264 | epot = -21.0405241444795 | etot = -16.0978265269423
-679000 ekin = 2.17033413623503 | erot = 2.18513653140294 | epot = -20.9421185444834 | etot = -16.5866478768454
-680000 ekin = 2.0995303513191 | erot = 2.68744418062156 | epot = -20.96987060062 | etot = -16.1828960686794
-681000 ekin = 2.18304447310098 | erot = 1.84812119436562 | epot = -21.0743862151371 | etot = -17.0432205476705
-682000 ekin = 3.04278123794938 | erot = 2.40409586716962 | epot = -21.0797568548334 | etot = -15.6328797497144
-683000 ekin = 2.86269023881705 | erot = 2.09728443896194 | epot = -21.0991655055584 | etot = -16.1391908277794
-684000 ekin = 1.98767037715953 | erot = 2.9959196882898 | epot = -21.1362036730577 | etot = -16.1526136076084
-685000 ekin = 1.57295457528713 | erot = 2.03034771002016 | epot = -21.146987158564 | etot = -17.5436848732567
-686000 ekin = 2.37743960028747 | erot = 2.54064910359147 | epot = -21.1479154694211 | etot = -16.2298267655422
-687000 ekin = 1.90905424981707 | erot = 2.87649471802562 | epot = -21.1390488337729 | etot = -16.3534998659303
-688000 ekin = 2.62740557427769 | erot = 2.25087525520175 | epot = -21.1259808926564 | etot = -16.247700063177
-689000 ekin = 2.68026630351849 | erot = 2.6526429118304 | epot = -21.2405393346747 | etot = -15.9076301193258
-690000 ekin = 2.56393304559924 | erot = 2.48495065222977 | epot = -21.4016015121778 | etot = -16.3527178143488
-691000 ekin = 2.19270435018289 | erot = 2.52704457861404 | epot = -21.5068265566119 | etot = -16.787077627815
-692000 ekin = 2.34077396593207 | erot = 3.24867065054241 | epot = -21.5176021816803 | etot = -15.9281575652058
-693000 ekin = 2.29029075483227 | erot = 3.0057489559252 | epot = -21.5358866889498 | etot = -16.2398469781924
-694000 ekin = 2.65674046511194 | erot = 2.58629868712488 | epot = -21.7490636357026 | etot = -16.5060244834658
-695000 ekin = 2.43126197328693 | erot = 1.19706323700545 | epot = -21.9401398969725 | etot = -18.3118146866802
-696000 ekin = 1.81474808623755 | erot = 1.46920096781106 | epot = -21.9089223337524 | etot = -18.6249732797038
-697000 ekin = 2.39476771383887 | erot = 2.11183502257124 | epot = -21.9420332766104 | etot = -17.4354305402003
-698000 ekin = 2.35926337724267 | erot = 1.92783320549515 | epot = -22.0277191263436 | etot = -17.7406225436057
-699000 ekin = 2.48176872675363 | erot = 2.56000644090341 | epot = -22.0212596021869 | etot = -16.9794844345299
-700000 ekin = 2.14129959772679 | erot = 2.29861037684921 | epot = -21.9318234409146 | etot = -17.4919134663386
-701000 ekin = 2.17049668499625 | erot = 2.20225192400486 | epot = -21.8245513288874 | etot = -17.4518027198863
-702000 ekin = 1.56275271552921 | erot = 2.01171151000642 | epot = -21.7865003044462 | etot = -18.2120360789105
-703000 ekin = 2.06065227779357 | erot = 2.17329473717682 | epot = -21.8026608939335 | etot = -17.5687138789631
-704000 ekin = 2.81952809577903 | erot = 1.94266087393332 | epot = -21.8212186788769 | etot = -17.0590297091646
-705000 ekin = 2.82050127519938 | erot = 2.18154028834386 | epot = -21.7752102636878 | etot = -16.7731687001446
-706000 ekin = 1.98267828238497 | erot = 2.32706466032388 | epot = -21.7893242385512 | etot = -17.4795812958423
-707000 ekin = 1.9119199256382 | erot = 2.05897787647104 | epot = -21.8430722730707 | etot = -17.8721744709615
-708000 ekin = 2.5016490217549 | erot = 2.18383615173375 | epot = -21.8544847432184 | etot = -17.1689995697297
-709000 ekin = 2.87304116461984 | erot = 2.56843564623619 | epot = -21.904442472254 | etot = -16.462965661398
-710000 ekin = 2.19867234802447 | erot = 2.26714812026437 | epot = -21.8819798989583 | etot = -17.4161594306695
-711000 ekin = 2.3389229861775 | erot = 1.44633862250318 | epot = -21.9197827259336 | etot = -18.1345211172529
-712000 ekin = 2.57005480809075 | erot = 2.2870655996051 | epot = -22.0346026838636 | etot = -17.1774822761678
-713000 ekin = 1.98393390580316 | erot = 2.33525788511066 | epot = -22.1280127822608 | etot = -17.808820991347
-714000 ekin = 2.59844561627729 | erot = 2.10769412707777 | epot = -22.1916311346269 | etot = -17.4854913912719
-715000 ekin = 2.41851974197057 | erot = 3.74888525577189 | epot = -22.1607861798611 | etot = -15.9933811821186
-716000 ekin = 2.84180231325819 | erot = 2.85971600497619 | epot = -22.0686589684412 | etot = -16.3671406502068
-717000 ekin = 3.44841444935858 | erot = 3.22605040091162 | epot = -21.9727882885698 | etot = -15.2983234382996
-718000 ekin = 3.10436184228426 | erot = 3.94950630255786 | epot = -21.8709253031511 | etot = -14.817057158309
-719000 ekin = 2.37806574336788 | erot = 2.95502686702169 | epot = -21.8563367317645 | etot = -16.523244121375
-720000 ekin = 2.2124258408194 | erot = 3.13473166149202 | epot = -21.8329644507669 | etot = -16.4858069484555
-721000 ekin = 1.6946894391771 | erot = 2.2319374275637 | epot = -21.7424084526643 | etot = -17.8157815859235
-722000 ekin = 1.90287140868432 | erot = 2.80483524098529 | epot = -21.7497487144859 | etot = -17.0420420648163
-723000 ekin = 2.36731223380046 | erot = 2.56327951769446 | epot = -21.6831418267135 | etot = -16.7525500752186
-724000 ekin = 1.73555921199202 | erot = 2.45238016332292 | epot = -21.6581802464112 | etot = -17.4702408710963
-725000 ekin = 2.29059437023039 | erot = 2.94575894857245 | epot = -21.7174261464808 | etot = -16.481072827678
-726000 ekin = 1.6348314779852 | erot = 2.30383185500796 | epot = -21.7564933587679 | etot = -17.8178300257747
-727000 ekin = 2.48240653489463 | erot = 3.20354227059191 | epot = -21.7912108634862 | etot = -16.1052620579997
-728000 ekin = 2.22769215153325 | erot = 2.16489072994622 | epot = -21.7890771091799 | etot = -17.3964942277004
-729000 ekin = 1.89768095869013 | erot = 1.6572167258809 | epot = -21.828690265207 | etot = -18.273792580636
-730000 ekin = 1.81050835100381 | erot = 2.15777747975244 | epot = -21.8264469741817 | etot = -17.8581611434255
-731000 ekin = 2.19898236908282 | erot = 2.98408098832206 | epot = -21.78613179764 | etot = -16.6030684402351
-732000 ekin = 2.43355047343304 | erot = 2.27170844305627 | epot = -21.6883863408735 | etot = -16.9831274243842
-733000 ekin = 3.07212273972684 | erot = 2.56783751855607 | epot = -21.7364921079321 | etot = -16.0965318496492
-734000 ekin = 2.38307322516835 | erot = 2.02726646964742 | epot = -21.7939757502944 | etot = -17.3836360554786
-735000 ekin = 2.14195880954703 | erot = 1.5562480724188 | epot = -21.8426856981853 | etot = -18.1444788162194
-736000 ekin = 2.14667447582535 | erot = 3.43698049451813 | epot = -21.9502105525335 | etot = -16.36655558219
-737000 ekin = 1.74866123585724 | erot = 3.58266975404538 | epot = -21.9688156583779 | etot = -16.6374846684753
-738000 ekin = 2.03996249374858 | erot = 2.50844136963081 | epot = -22.0013918784185 | etot = -17.4529880150391
-739000 ekin = 1.85238190118676 | erot = 2.20010970404148 | epot = -22.0186271684577 | etot = -17.9661355632294
-740000 ekin = 2.83862945300649 | erot = 2.79090377324796 | epot = -22.0338814904878 | etot = -16.4043482642334
-741000 ekin = 2.46678702773207 | erot = 2.91050038280045 | epot = -22.0853235069126 | etot = -16.7080360963801
-742000 ekin = 2.71529029375188 | erot = 3.27395653072503 | epot = -22.2140748190892 | etot = -16.2248279946123
-743000 ekin = 2.22536600879676 | erot = 3.21179247126421 | epot = -22.3431375024118 | etot = -16.9059790223508
-744000 ekin = 2.01371736615449 | erot = 3.77601393842181 | epot = -22.4261509869247 | etot = -16.6364196823484
-745000 ekin = 3.15730296333415 | erot = 2.31558796250714 | epot = -22.4108926873302 | etot = -16.9380017614889
-746000 ekin = 2.9774013013854 | erot = 2.63107362961468 | epot = -22.3694265664285 | etot = -16.7609516354285
-747000 ekin = 2.34209064832564 | erot = 2.04683419375201 | epot = -22.362862794452 | etot = -17.9739379523744
-748000 ekin = 2.37156256463876 | erot = 2.40538773919507 | epot = -22.3979208424336 | etot = -17.6209705385998
-749000 ekin = 2.06136855553992 | erot = 2.76585915349198 | epot = -22.3831536512816 | etot = -17.5559259422497
-750000 ekin = 1.6465677500269 | erot = 2.38368935068673 | epot = -22.444703911786 | etot = -18.4144468110724
-751000 ekin = 1.78122844885827 | erot = 2.81833836133589 | epot = -22.533438976529 | etot = -17.9338721663348
-752000 ekin = 1.34730592473949 | erot = 1.45838401317446 | epot = -22.6090848823224 | etot = -19.8033949444084
-753000 ekin = 1.87571626319839 | erot = 2.45354665197219 | epot = -22.5588053116254 | etot = -18.2295423964549
-754000 ekin = 1.7497031355263 | erot = 2.74314075044426 | epot = -22.4698920344377 | etot = -17.9770481484671
-755000 ekin = 2.42081076696332 | erot = 2.41217357398057 | epot = -22.3964223120254 | etot = -17.5634379710815
-756000 ekin = 1.85475003398 | erot = 2.78259891044769 | epot = -22.320596272712 | etot = -17.6832473282843
-757000 ekin = 1.97578050121355 | erot = 2.51781218539579 | epot = -22.1263927786385 | etot = -17.6328000920292
-758000 ekin = 1.22826853890878 | erot = 2.60763168332871 | epot = -21.9863700054333 | etot = -18.1504697831958
-759000 ekin = 2.21637457917738 | erot = 1.43949125248239 | epot = -22.1514665432947 | etot = -18.4956007116349
-760000 ekin = 2.68033406797328 | erot = 2.41719679588396 | epot = -22.2590376675296 | etot = -17.1615068036723
-761000 ekin = 2.17537440635552 | erot = 2.27171718649739 | epot = -22.3344047362676 | etot = -17.8873131434147
-762000 ekin = 2.18577068124738 | erot = 1.66829735822053 | epot = -22.3621686129861 | etot = -18.5081005735182
-763000 ekin = 2.45478818575914 | erot = 3.35299551820635 | epot = -22.4281249366375 | etot = -16.620341232672
-764000 ekin = 2.82872579097198 | erot = 2.78775814269904 | epot = -22.4216595904293 | etot = -16.8051756567583
-765000 ekin = 1.82575545759012 | erot = 2.76238969739238 | epot = -22.3222506299712 | etot = -17.7341054749887
-766000 ekin = 2.64667028577446 | erot = 2.30816231818548 | epot = -22.178450499249 | etot = -17.2236178952891
-767000 ekin = 2.57518863120179 | erot = 2.85636091304187 | epot = -22.0829371218307 | etot = -16.651387577587
-768000 ekin = 1.86419535586237 | erot = 2.77038508826208 | epot = -22.1032134089885 | etot = -17.4686329648641
-769000 ekin = 2.3968210365344 | erot = 2.30725355924691 | epot = -22.1808553751715 | etot = -17.4767807793902
-770000 ekin = 2.47007838986713 | erot = 3.2324442599133 | epot = -22.2845706013469 | etot = -16.5820479515665
-771000 ekin = 2.32978280625416 | erot = 2.29082247939233 | epot = -22.3223780040389 | etot = -17.7017727183924
-772000 ekin = 2.26109456847871 | erot = 3.00930315380543 | epot = -22.420252339108 | etot = -17.1498546168239
-773000 ekin = 2.23291379974971 | erot = 1.81993150945886 | epot = -22.4876821856977 | etot = -18.4348368764892
-774000 ekin = 2.82112723374611 | erot = 2.20399964233336 | epot = -22.478004597296 | etot = -17.4528777212165
-775000 ekin = 1.80765894464448 | erot = 1.85918506821 | epot = -22.4072882679054 | etot = -18.7404442550509
-776000 ekin = 1.4002136736383 | erot = 3.15411215412015 | epot = -22.3650958887673 | etot = -17.8107700610088
-777000 ekin = 1.64184304615234 | erot = 2.80565056199557 | epot = -22.2758630382017 | etot = -17.8283694300538
-778000 ekin = 1.48552010960747 | erot = 2.23385655322066 | epot = -22.280627961357 | etot = -18.5612512985289
-779000 ekin = 1.8612416844269 | erot = 1.89467011122748 | epot = -22.3098169150752 | etot = -18.5539051194208
-780000 ekin = 1.69992943470698 | erot = 2.31253245346999 | epot = -22.3678364729485 | etot = -18.3553745847716
-781000 ekin = 2.09952906112346 | erot = 2.56012058482574 | epot = -22.4462778123775 | etot = -17.7866281664283
-782000 ekin = 2.5656681981454 | erot = 1.9584872929859 | epot = -22.3478635193415 | etot = -17.8237080282102
-783000 ekin = 2.16529384416182 | erot = 2.88344914114143 | epot = -22.2446053910143 | etot = -17.1958624057111
-784000 ekin = 2.82003342353257 | erot = 2.22795791523757 | epot = -22.2211041777196 | etot = -17.1731128389495
-785000 ekin = 3.1175846654813 | erot = 2.90935771938994 | epot = -22.2344563156641 | etot = -16.2075139307929
-786000 ekin = 2.80016717549673 | erot = 3.42867564957488 | epot = -22.249645155972 | etot = -16.0208023309004
-787000 ekin = 2.38498105317564 | erot = 3.01080705704522 | epot = -22.1644901078413 | etot = -16.7687019976204
-788000 ekin = 1.98689482841944 | erot = 2.00265266168407 | epot = -22.1102205855985 | etot = -18.120673095495
-789000 ekin = 2.4429381578802 | erot = 2.28303571912851 | epot = -22.0438356575627 | etot = -17.317861780554
-790000 ekin = 3.54942607073523 | erot = 2.80791853998026 | epot = -21.9672470303852 | etot = -15.6099024196697
-791000 ekin = 3.07978044254695 | erot = 2.41844793702322 | epot = -21.9558944305006 | etot = -16.4576660509305
-792000 ekin = 3.91878473045569 | erot = 1.97318255021653 | epot = -21.8851857762129 | etot = -15.9932184955406
-793000 ekin = 2.24379464034279 | erot = 2.58359475602036 | epot = -21.774610681239 | etot = -16.9472212848758
-794000 ekin = 2.14799943871595 | erot = 2.45378042225318 | epot = -21.6055963838422 | etot = -17.0038165228731
-795000 ekin = 1.62858645550717 | erot = 2.41208539626205 | epot = -21.4428264365968 | etot = -17.4021545848276
-796000 ekin = 2.20626767900772 | erot = 2.13905661758329 | epot = -21.3317362060421 | etot = -16.9864119094511
-797000 ekin = 1.82996184067328 | erot = 1.99906119944912 | epot = -21.3393574083459 | etot = -17.5103343682235
-798000 ekin = 2.25667499558209 | erot = 2.51245793530998 | epot = -21.3768565865698 | etot = -16.6077236556778
-799000 ekin = 1.90911035219009 | erot = 2.87369878279889 | epot = -21.3617435253193 | etot = -16.5789343903304
-800000 ekin = 2.1677625897713 | erot = 2.3474017295601 | epot = -21.2761013083254 | etot = -16.760936988994
-801000 ekin = 1.87638787205728 | erot = 1.64434088909027 | epot = -21.119685062831 | etot = -17.5989563016835
-802000 ekin = 2.22686790237102 | erot = 2.21112245128269 | epot = -21.0065136937552 | etot = -16.5685233401015
-803000 ekin = 2.68797844582698 | erot = 1.9055042783616 | epot = -20.977533512373 | etot = -16.3840507881845
-804000 ekin = 2.34860603481644 | erot = 2.89571698053519 | epot = -20.9203141084123 | etot = -15.6759910930607
-805000 ekin = 1.76197291834029 | erot = 2.71253740465393 | epot = -20.7889998983483 | etot = -16.3144895753541
-806000 ekin = 1.74735080203811 | erot = 2.06758975379032 | epot = -20.7361939926422 | etot = -16.9212534368137
-807000 ekin = 1.56935370454675 | erot = 1.70438269927345 | epot = -20.7922156879383 | etot = -17.5184792841181
-808000 ekin = 2.10918656723178 | erot = 2.39856508826458 | epot = -20.8730295437323 | etot = -16.3652778882359
-809000 ekin = 2.6421817829379 | erot = 1.51718119689586 | epot = -20.8620425969582 | etot = -16.7026796171244
-810000 ekin = 3.0961523233869 | erot = 2.66382304688042 | epot = -20.7945446198551 | etot = -15.0345692495878
-811000 ekin = 3.044772851549 | erot = 3.63336291459448 | epot = -20.8540215443024 | etot = -14.1758857781589
-812000 ekin = 2.15160716251187 | erot = 2.79673763715996 | epot = -20.9409883926875 | etot = -15.9926435930156
-813000 ekin = 2.18680935122609 | erot = 3.17362835755789 | epot = -21.1408022790473 | etot = -15.7803645702634
-814000 ekin = 1.72092572696808 | erot = 2.99575126024499 | epot = -21.2437075371712 | etot = -16.5270305499581
-815000 ekin = 2.15299829462666 | erot = 2.27035656487164 | epot = -21.2458654890398 | etot = -16.8225106295415
-816000 ekin = 2.70812245065399 | erot = 1.52125307187337 | epot = -21.2616781989935 | etot = -17.0323026764661
-817000 ekin = 2.58901717437677 | erot = 2.58536627670114 | epot = -21.3956545078513 | etot = -16.2212710567734
-818000 ekin = 2.27875756856436 | erot = 2.24624264725762 | epot = -21.4318935062254 | etot = -16.9068932904034
-819000 ekin = 2.10656184615864 | erot = 3.01130039050671 | epot = -21.4327594058407 | etot = -16.3148971691754
-820000 ekin = 2.45661353119087 | erot = 2.70775294944127 | epot = -21.3798106611916 | etot = -16.2154441805595
-821000 ekin = 2.56789243532195 | erot = 2.54922758508946 | epot = -21.3170915318809 | etot = -16.1999715114695
-822000 ekin = 3.57333066089329 | erot = 2.21054956102183 | epot = -21.2861057645662 | etot = -15.5022255426511
-823000 ekin = 3.55383413213107 | erot = 2.72435850620162 | epot = -21.2727846567926 | etot = -14.9945920184599
-824000 ekin = 4.1160622349429 | erot = 3.29139599112172 | epot = -21.2039659493682 | etot = -13.7965077233036
-825000 ekin = 2.91568774544338 | erot = 3.47057612959321 | epot = -21.0618933558847 | etot = -14.6756294808481
-826000 ekin = 1.71667097443836 | erot = 1.97830555981832 | epot = -20.877676668146 | etot = -17.1827001338893
-827000 ekin = 1.87676981471837 | erot = 2.56467088925009 | epot = -20.7862250182708 | etot = -16.3447843143024
-828000 ekin = 2.38071607948713 | erot = 2.54624446499465 | epot = -20.7057379171107 | etot = -15.778777372629
-829000 ekin = 2.23087866970086 | erot = 1.78456567522681 | epot = -20.6078136299298 | etot = -16.5923692850021
-830000 ekin = 2.54758016482261 | erot = 2.32440405635603 | epot = -20.4881081818274 | etot = -15.6161239606487
-831000 ekin = 2.68445862644274 | erot = 2.08263260479753 | epot = -20.3542193485844 | etot = -15.5871281173442
-832000 ekin = 2.63412360308727 | erot = 2.01244922883236 | epot = -20.215817212176 | etot = -15.5692443802563
-833000 ekin = 2.52816532834198 | erot = 2.59604450500369 | epot = -20.1546011863618 | etot = -15.0303913530161
-834000 ekin = 2.89178882882708 | erot = 2.32656568068784 | epot = -20.1544579940429 | etot = -14.936103484528
-835000 ekin = 2.77377023733644 | erot = 2.76167763911259 | epot = -20.2925945781537 | etot = -14.7571467017047
-836000 ekin = 2.5461758373878 | erot = 2.86272526489881 | epot = -20.4572179712234 | etot = -15.0483168689368
-837000 ekin = 1.73852270651189 | erot = 1.97943492340463 | epot = -20.5100877279362 | etot = -16.7921300980197
-838000 ekin = 1.97190789156808 | erot = 2.79058337256638 | epot = -20.5305299708183 | etot = -15.7680387066838
-839000 ekin = 1.97773711155226 | erot = 2.72413991034569 | epot = -20.5265807034223 | etot = -15.8247036815244
-840000 ekin = 1.72329638748709 | erot = 2.96738113282628 | epot = -20.6321231069653 | etot = -15.9414455866519
-841000 ekin = 2.83071457484448 | erot = 2.84941397463212 | epot = -20.7926258530585 | etot = -15.1124973035819
-842000 ekin = 2.59731855411368 | erot = 2.84178819703383 | epot = -20.8313063579288 | etot = -15.3921996067813
-843000 ekin = 2.04928376150595 | erot = 2.61288435498261 | epot = -20.8099267672998 | etot = -16.1477586508113
-844000 ekin = 1.54583411960153 | erot = 1.93893729147582 | epot = -20.8613105352917 | etot = -17.3765391242144
-845000 ekin = 2.31382540600799 | erot = 2.32466241883301 | epot = -20.9823282893205 | etot = -16.3438404644795
-846000 ekin = 2.08903634512997 | erot = 2.31578856009953 | epot = -21.0646153757684 | etot = -16.6597904705389
-847000 ekin = 2.48001373621179 | erot = 2.63006614696695 | epot = -21.0262265568771 | etot = -15.9161466736983
-848000 ekin = 2.15184282735255 | erot = 1.47311006297177 | epot = -21.0583979355085 | etot = -17.4334450451842
-849000 ekin = 2.01842760273387 | erot = 2.48110730715335 | epot = -21.0805165806606 | etot = -16.5809816707734
-850000 ekin = 2.55741512224125 | erot = 2.68263416508461 | epot = -21.0773082596903 | etot = -15.8372589723644
-851000 ekin = 2.18005669935449 | erot = 2.93569398882538 | epot = -21.0924777064981 | etot = -15.9767270183182
-852000 ekin = 2.4696261459638 | erot = 2.47026576605629 | epot = -21.121182921383 | etot = -16.1812910093629
-853000 ekin = 2.39950550338299 | erot = 2.98750142132014 | epot = -21.0612995182631 | etot = -15.67429259356
-854000 ekin = 2.33465924490094 | erot = 2.85274307519462 | epot = -20.968723969517 | etot = -15.7813216494214
-855000 ekin = 2.3422738818298 | erot = 2.06894784165372 | epot = -20.9841257021182 | etot = -16.5729039786347
-856000 ekin = 2.50117711580693 | erot = 2.74791206324423 | epot = -20.8738269143243 | etot = -15.6247377352732
-857000 ekin = 2.54090672086302 | erot = 3.01990349760069 | epot = -20.7453092144205 | etot = -15.1844989959568
-858000 ekin = 3.06946696795817 | erot = 2.15496603972172 | epot = -20.6851307548641 | etot = -15.4606977471842
-859000 ekin = 2.85023303418271 | erot = 2.24419946408454 | epot = -20.6787263175177 | etot = -15.5842938192505
-860000 ekin = 2.81341243833326 | erot = 1.51974619370821 | epot = -20.6783502445099 | etot = -16.3451916124685
-861000 ekin = 2.27419936469319 | erot = 2.84736568193219 | epot = -20.6476685348769 | etot = -15.5261034882515
-862000 ekin = 2.99814535919907 | erot = 1.87200304458179 | epot = -20.6714218686896 | etot = -15.8012734649087
-863000 ekin = 2.82320132781551 | erot = 1.77959785908835 | epot = -20.7642045825074 | etot = -16.1614053956035
-864000 ekin = 2.91892607599649 | erot = 2.64325528924267 | epot = -20.9317153856013 | etot = -15.3695340203621
-865000 ekin = 3.32989545880504 | erot = 2.25510784979563 | epot = -21.0557741374338 | etot = -15.4707708288331
-866000 ekin = 2.85710406140164 | erot = 3.16185395635699 | epot = -21.1425088224093 | etot = -15.1235508046507
-867000 ekin = 2.74742982523498 | erot = 3.06773761977148 | epot = -21.134531707449 | etot = -15.3193642624426
-868000 ekin = 2.1948650568198 | erot = 2.22458860510737 | epot = -21.0697126630059 | etot = -16.6502590010787
-869000 ekin = 2.92239964068214 | erot = 2.50065925324413 | epot = -21.0149378764857 | etot = -15.5918789825595
-870000 ekin = 2.48931117933877 | erot = 2.13038554226927 | epot = -20.9976655364142 | etot = -16.3779688148061
-871000 ekin = 2.19107246828585 | erot = 2.37839051284132 | epot = -20.8765191273408 | etot = -16.3070561462136
-872000 ekin = 1.55081886521515 | erot = 2.09762459684261 | epot = -20.8521940121747 | etot = -17.203750550117
-873000 ekin = 1.3896067615701 | erot = 2.27757856660906 | epot = -20.9255865429236 | etot = -17.2584012147445
-874000 ekin = 1.41282979514325 | erot = 2.76881886831622 | epot = -21.0901483490344 | etot = -16.9084996855749
-875000 ekin = 1.18979270807644 | erot = 2.71872907877546 | epot = -21.2270266717577 | etot = -17.3185048849058
-876000 ekin = 1.81100671707876 | erot = 2.98963277694411 | epot = -21.2472610575188 | etot = -16.446621563496
-877000 ekin = 2.36243541111364 | erot = 2.03609143795482 | epot = -21.3277863705839 | etot = -16.9292595215155
-878000 ekin = 2.12451961824681 | erot = 1.75451707226955 | epot = -21.3222506595257 | etot = -17.4432139690093
-879000 ekin = 2.2716997631568 | erot = 2.70191568133045 | epot = -21.3119311913779 | etot = -16.3383157468906
-880000 ekin = 2.68326313012635 | erot = 2.77340532358103 | epot = -21.3535728447366 | etot = -15.8969043910293
-881000 ekin = 2.87483307600209 | erot = 2.33652901733378 | epot = -21.3292700652532 | etot = -16.1179079719173
-882000 ekin = 2.32758906799515 | erot = 2.16795489269515 | epot = -21.2584233833351 | etot = -16.7628794226448
-883000 ekin = 2.35908631800799 | erot = 1.97904048991531 | epot = -21.0655746410777 | etot = -16.7274478331544
-884000 ekin = 2.52269362644082 | erot = 2.25025361307444 | epot = -20.9641879640376 | etot = -16.1912407245223
-885000 ekin = 2.84711898438829 | erot = 2.26506458535076 | epot = -20.9641383727442 | etot = -15.8519548030051
-886000 ekin = 3.18322288605135 | erot = 1.73470875511279 | epot = -21.0012427194847 | etot = -16.0833110783206
-887000 ekin = 2.68813414464724 | erot = 2.50204216522369 | epot = -21.067976555709 | etot = -15.8778002458381
-888000 ekin = 2.15187544250472 | erot = 2.83221089603917 | epot = -21.1763900792301 | etot = -16.1923037406862
-889000 ekin = 2.16956995574787 | erot = 2.20198656261183 | epot = -21.1017572530619 | etot = -16.7302007347022
-890000 ekin = 1.78556825977743 | erot = 2.98410700070924 | epot = -21.186208638226 | etot = -16.4165333777394
-891000 ekin = 1.64917016933854 | erot = 2.2775040392346 | epot = -21.3189640243097 | etot = -17.3922898157365
-892000 ekin = 1.96583947510742 | erot = 2.36271973263346 | epot = -21.4596361006042 | etot = -17.1310768928634
-893000 ekin = 1.79314340564254 | erot = 1.84111074899918 | epot = -21.5470179462123 | etot = -17.9127637915706
-894000 ekin = 2.81442382935654 | erot = 2.80759818283315 | epot = -21.6538835081476 | etot = -16.031861495958
-895000 ekin = 2.0070369904664 | erot = 2.75374249882318 | epot = -21.7499760057857 | etot = -16.9891965164962
-896000 ekin = 1.6507008342202 | erot = 2.56296228195541 | epot = -21.8927812332096 | etot = -17.679118117034
-897000 ekin = 1.78139405234358 | erot = 2.35356223356247 | epot = -22.0286409132692 | etot = -17.8936846273632
-898000 ekin = 1.85207490030025 | erot = 2.39285557286479 | epot = -22.0495390022753 | etot = -17.8046085291103
-899000 ekin = 1.66216066819287 | erot = 3.04222938639383 | epot = -21.9579747350568 | etot = -17.2535846804701
-900000 ekin = 2.15165827067079 | erot = 2.62356927804176 | epot = -21.9156104880733 | etot = -17.1403829393607
-901000 ekin = 2.41248642142908 | erot = 2.69714418093218 | epot = -21.9837417963999 | etot = -16.8741111940386
-902000 ekin = 2.57545214239909 | erot = 2.40635843208184 | epot = -21.996436412966 | etot = -17.0146258384851
-903000 ekin = 2.40335601179058 | erot = 2.40575417529011 | epot = -22.0230111828253 | etot = -17.2139009957446
-904000 ekin = 1.99365997109403 | erot = 3.12264199705155 | epot = -22.0954468558153 | etot = -16.9791448876697
-905000 ekin = 2.45160047861299 | erot = 2.11889478277437 | epot = -22.0620083174753 | etot = -17.491513056088
-906000 ekin = 2.69446662881179 | erot = 1.66991631401457 | epot = -22.0555442490735 | etot = -17.6911613062472
-907000 ekin = 2.57344988637111 | erot = 2.16877319112329 | epot = -22.0376984236082 | etot = -17.2954753461138
-908000 ekin = 2.96467760769891 | erot = 2.40252252045293 | epot = -22.0191047803794 | etot = -16.6519046522276
-909000 ekin = 3.12793409264581 | erot = 2.12009742665766 | epot = -22.0610667288554 | etot = -16.813035209552
-910000 ekin = 2.92206025021313 | erot = 3.50302372345589 | epot = -22.1277774480558 | etot = -15.7026934743868
-911000 ekin = 1.85381948048669 | erot = 2.73401011795405 | epot = -22.1683975531304 | etot = -17.5805679546896
-912000 ekin = 2.64405242900444 | erot = 1.86324838607163 | epot = -22.2002570143971 | etot = -17.6929561993211
-913000 ekin = 2.46824283660222 | erot = 2.03086335466052 | epot = -22.3203806242275 | etot = -17.8212744329648
-914000 ekin = 2.01871966356281 | erot = 2.94283156821208 | epot = -22.3513452914152 | etot = -17.3897940596404
-915000 ekin = 2.82676643872102 | erot = 2.11643553756711 | epot = -22.3640471312087 | etot = -17.4208451549205
-916000 ekin = 2.54227707175729 | erot = 3.23335822897872 | epot = -22.4652663102875 | etot = -16.6896310095515
-917000 ekin = 2.31676859881433 | erot = 2.24272005825761 | epot = -22.4635852813361 | etot = -17.9040966242641
-918000 ekin = 2.08681780124232 | erot = 2.05685815910104 | epot = -22.3748058531194 | etot = -18.231129892776
-919000 ekin = 2.60282015977208 | erot = 2.38968293687317 | epot = -22.3822670579485 | etot = -17.3897639613033
-920000 ekin = 3.21847224306531 | erot = 2.75010700480467 | epot = -22.4646189595793 | etot = -16.4960397117093
-921000 ekin = 2.67829101318105 | erot = 1.98386933580364 | epot = -22.5250186592845 | etot = -17.8628583102998
-922000 ekin = 1.43283799739774 | erot = 1.5210967069851 | epot = -22.5925015236451 | etot = -19.6385668192623
-923000 ekin = 1.69052063428542 | erot = 1.88300391650268 | epot = -22.66377714455 | etot = -19.0902525937619
-924000 ekin = 2.14340021014736 | erot = 1.52248843908133 | epot = -22.6402388027506 | etot = -18.9743501535219
-925000 ekin = 2.26091939109784 | erot = 1.33050454776919 | epot = -22.5227280014395 | etot = -18.9313040625724
-926000 ekin = 2.00930540350536 | erot = 2.07372939007629 | epot = -22.4428200376094 | etot = -18.3597852440277
-927000 ekin = 2.5328908262125 | erot = 1.99783542507571 | epot = -22.5727269691716 | etot = -18.0420007178834
-928000 ekin = 2.57275295957812 | erot = 2.50503787417692 | epot = -22.7397714760282 | etot = -17.6619806422732
-929000 ekin = 2.66131598383108 | erot = 1.82871097568714 | epot = -22.7889092091996 | etot = -18.2988822496813
-930000 ekin = 2.41369096322635 | erot = 2.00598415451169 | epot = -22.802343205586 | etot = -18.3826680878479
-931000 ekin = 3.02636364754007 | erot = 2.11596225016102 | epot = -22.7562575819635 | etot = -17.6139316842624
-932000 ekin = 2.34573343934799 | erot = 1.88269819474442 | epot = -22.8028018252265 | etot = -18.5743701911341
-933000 ekin = 2.16951834533283 | erot = 2.85677231086966 | epot = -22.8240172791918 | etot = -17.7977266229894
-934000 ekin = 2.17177152489559 | erot = 2.1194660688678 | epot = -22.8652321779361 | etot = -18.5739945841727
-935000 ekin = 2.34485090948927 | erot = 2.23417606918542 | epot = -22.85888707632 | etot = -18.2798600976453
-936000 ekin = 2.28188124919414 | erot = 2.53015822921571 | epot = -22.9782518612072 | etot = -18.1662123827973
-937000 ekin = 2.30619254942948 | erot = 2.82857457174385 | epot = -23.071665648819 | etot = -17.9368985276457
-938000 ekin = 2.44229226509269 | erot = 2.00737414808354 | epot = -23.1363676072135 | etot = -18.6867011940373
-939000 ekin = 2.97744015155648 | erot = 2.10212870842129 | epot = -23.1206613400026 | etot = -18.0410924800248
-940000 ekin = 3.7421966126526 | erot = 2.68184060115532 | epot = -23.0494489680041 | etot = -16.6254117541962
-941000 ekin = 3.11307007541058 | erot = 2.28700344636989 | epot = -22.9451834918749 | etot = -17.5451099700944
-942000 ekin = 3.46654816859627 | erot = 1.87509182259239 | epot = -22.9048558084883 | etot = -17.5632158172997
-943000 ekin = 3.79224818385642 | erot = 2.70927084823341 | epot = -22.8698482349085 | etot = -16.3683292028187
-944000 ekin = 2.65995525590795 | erot = 2.74912726816421 | epot = -22.8317889960132 | etot = -17.422706471941
-945000 ekin = 2.54659137616624 | erot = 2.02239421261016 | epot = -22.725938832337 | etot = -18.1569532435606
-946000 ekin = 2.46388617435412 | erot = 1.67037983156325 | epot = -22.5545307163886 | etot = -18.4202647104712
-947000 ekin = 2.40803821488281 | erot = 1.99424876436282 | epot = -22.4581247656852 | etot = -18.0558377864396
-948000 ekin = 3.53604042034896 | erot = 2.5799787743484 | epot = -22.3226574127032 | etot = -16.2066382180059
-949000 ekin = 2.9885427180707 | erot = 2.43476486608199 | epot = -22.1081978358245 | etot = -16.6848902516719
-950000 ekin = 1.85098760333696 | erot = 3.01138499180169 | epot = -21.9481390655564 | etot = -17.0857664704178
-951000 ekin = 2.24140231384639 | erot = 2.36101456496683 | epot = -21.9054305662226 | etot = -17.3030136874094
-952000 ekin = 2.17674596142229 | erot = 1.66164476273624 | epot = -21.8857446244282 | etot = -18.0473539002697
-953000 ekin = 2.32434436644842 | erot = 1.96780923551529 | epot = -21.8640893071839 | etot = -17.5719357052202
-954000 ekin = 1.49071594272053 | erot = 3.34931219540536 | epot = -21.7966718941877 | etot = -16.9566437560618
-955000 ekin = 1.88457697665867 | erot = 2.69006961792184 | epot = -21.7221575712774 | etot = -17.1475109766969
-956000 ekin = 1.69307087749047 | erot = 2.16469646035311 | epot = -21.6721199805375 | etot = -17.8143526426939
-957000 ekin = 1.73487330688787 | erot = 1.64307450157791 | epot = -21.6559256952542 | etot = -18.2779778867884
-958000 ekin = 1.60385894866933 | erot = 2.19168737006629 | epot = -21.6476897105174 | etot = -17.8521433917818
-959000 ekin = 2.59262245343361 | erot = 2.48219361032085 | epot = -21.6596277279705 | etot = -16.584811664216
-960000 ekin = 2.55386671368679 | erot = 2.05771846301768 | epot = -21.6626200672137 | etot = -17.0510348905092
-961000 ekin = 2.27765806186204 | erot = 2.17958354193564 | epot = -21.6544957188757 | etot = -17.1972541150781
-962000 ekin = 1.66004639932187 | erot = 3.51004740828815 | epot = -21.6650529510448 | etot = -16.4949591434348
-963000 ekin = 1.98935936955203 | erot = 1.50490949194663 | epot = -21.6088711497268 | etot = -18.1146022882282
-964000 ekin = 2.17983717879189 | erot = 2.29031074234418 | epot = -21.5586262428097 | etot = -17.0884783216737
-965000 ekin = 2.10787439045543 | erot = 2.32210778851089 | epot = -21.5497920382512 | etot = -17.1198098592848
-966000 ekin = 3.1408040905672 | erot = 3.41823133718859 | epot = -21.5836404263087 | etot = -15.0246049985529
-967000 ekin = 3.0568623124503 | erot = 2.17332066321312 | epot = -21.5260931467357 | etot = -16.2959101710723
-968000 ekin = 2.05064192877793 | erot = 2.14124924922395 | epot = -21.4479972163208 | etot = -17.2561060383189
-969000 ekin = 2.21517858837653 | erot = 2.21735686304379 | epot = -21.3822587820383 | etot = -16.9497233306179
-970000 ekin = 2.44665062708038 | erot = 2.63919176763313 | epot = -21.3192840477867 | etot = -16.2334416530732
-971000 ekin = 2.47241679333996 | erot = 2.68621090896416 | epot = -21.3036698600043 | etot = -16.1450421577002
-972000 ekin = 3.18976408247807 | erot = 2.45901954667695 | epot = -21.2523934460447 | etot = -15.6036098168897
-973000 ekin = 3.35475115149159 | erot = 2.61012752320777 | epot = -21.183068859057 | etot = -15.2181901843576
-974000 ekin = 2.71127807449815 | erot = 2.1297435585203 | epot = -21.0816906098712 | etot = -16.2406689768527
-975000 ekin = 1.81295894463494 | erot = 2.07595649769211 | epot = -20.9964165264668 | etot = -17.1075010841398
-976000 ekin = 2.3761992679076 | erot = 1.37981441384236 | epot = -20.8930101654835 | etot = -17.1369964837335
-977000 ekin = 2.85555210767403 | erot = 3.03619369635209 | epot = -21.0095574945916 | etot = -15.1178116905655
-978000 ekin = 3.13849116757389 | erot = 3.01118356119965 | epot = -21.0732326779662 | etot = -14.9235579491927
-979000 ekin = 3.64170438280054 | erot = 2.46121267957824 | epot = -20.9593695826043 | etot = -14.8564525202255
-980000 ekin = 3.43680535726821 | erot = 3.27333588575054 | epot = -20.9004670674902 | etot = -14.1903258244714
-981000 ekin = 2.95806185202903 | erot = 2.46811293942084 | epot = -20.98680384597 | etot = -15.5606290545201
-982000 ekin = 2.05823037945997 | erot = 2.23573651589998 | epot = -21.0420814071853 | etot = -16.7481145118254
-983000 ekin = 2.5553610304344 | erot = 1.97272050888113 | epot = -21.0434200461187 | etot = -16.5153385068031
-984000 ekin = 2.32140326985734 | erot = 2.58284655378619 | epot = -21.0826601835728 | etot = -16.1784103599293
-985000 ekin = 2.30327577152247 | erot = 3.01569210622986 | epot = -21.1731422974946 | etot = -15.8541744197423
-986000 ekin = 2.0247579133688 | erot = 2.17885674714072 | epot = -21.2745593334951 | etot = -17.0709446729856
-987000 ekin = 2.38610984160001 | erot = 1.60437579739601 | epot = -21.2569575649581 | etot = -17.2664719259621
-988000 ekin = 2.73926231299059 | erot = 2.71146350841209 | epot = -21.1552791211024 | etot = -15.7045532996998
-989000 ekin = 2.26697151561908 | erot = 2.87750604798637 | epot = -21.0937789068057 | etot = -15.9493013432003
-990000 ekin = 2.20943106152859 | erot = 2.59684886899362 | epot = -21.0203331776817 | etot = -16.2140532471594
-991000 ekin = 2.18249266283081 | erot = 2.5464965741117 | epot = -20.9130337682104 | etot = -16.1840445312678
-992000 ekin = 1.6979885228163 | erot = 2.49592807829765 | epot = -20.9758495875099 | etot = -16.7819329863959
-993000 ekin = 1.37413745875443 | erot = 1.97736806672933 | epot = -21.0653195519546 | etot = -17.7138140264709
-994000 ekin = 1.46489942286098 | erot = 2.9578292103502 | epot = -21.1261867461739 | etot = -16.7034581129628
-995000 ekin = 2.313206084368 | erot = 1.68064795849454 | epot = -21.1907262676308 | etot = -17.1968722247682
-996000 ekin = 2.91635623044139 | erot = 2.86817278212845 | epot = -21.1749728841881 | etot = -15.3904438716183
-997000 ekin = 3.14117227050211 | erot = 2.13892951607982 | epot = -21.1714996184257 | etot = -15.8913978318438
-998000 ekin = 2.24297046385175 | erot = 3.02327291553882 | epot = -21.1032039558863 | etot = -15.8369605764957
-999000 ekin = 2.61553981530106 | erot = 1.73872891845711 | epot = -21.0217257279765 | etot = -16.6674569942184
-1000000 ekin = 2.34012577497833 | erot = 2.86436388995813 | epot = -21.020156604404 | etot = -15.8156669394675
- 1000000 0.10400559 -1.3746133 0.060853481 -1.1675019 -8.3808461e-05
-Loop time of 39.3636 on 4 procs for 1000000 steps with 16 atoms
-
-Performance: 21949.237 tau/day, 25404.210 timesteps/s
-99.2% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.71602 | 15.145 | 28.607 | 317.4 | 38.47
-Bond | 0.090624 | 0.44555 | 0.74546 | 44.3 | 1.13
-Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 2.0699 | 2.2587 | 2.5059 | 10.9 | 5.74
-Output | 3.0994e-05 | 4.0352e-05 | 4.5061e-05 | 0.0 | 0.00
-Modify | 0.21689 | 2.7926 | 5.2575 | 132.2 | 7.09
-Other | | 18.72 | | | 47.56
-
-Nlocal: 4 ave 8 max 0 min
-Histogram: 1 1 0 0 0 0 0 0 1 1
-Nghost: 11 ave 14 max 8 min
-Histogram: 1 1 0 0 0 0 0 0 1 1
-Neighs: 46 ave 89 max 0 min
-Histogram: 1 1 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 184
-Ave neighs/atom = 11.5
-Ave special neighs/atom = 3.75
-Neighbor list builds = 0
-Dangerous builds = 0
-
-#write_restart config.${number}.*
-Total wall time: 0:00:39
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.1
new file mode 100644
index 0000000000..ba36d696fb
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.1
@@ -0,0 +1,178 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+variable number equal 2
+variable ofreq equal 1000
+variable efreq equal 1000
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex2
+ orthogonal box = (-20 -20 -20) to (20 20 20)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 16 atoms
+ reading velocities ...
+ 16 velocities
+ 16 ellipsoids
+ scanning bonds ...
+ 2 = max bonds/atom
+ reading bonds ...
+ 13 bonds
+ 2 = max # of 1-2 neighbors
+ 2 = max # of 1-3 neighbors
+ 4 = max # of 1-4 neighbors
+ 6 = max # of special neighbors
+
+set atom * mass 3.1575
+ 16 settings made for mass
+
+group all type 1 4
+16 atoms in group all
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna2/fene
+bond_coeff * 2.0 0.25 0.7564
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh
+pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
+pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793
+pair_coeff * * oxdna2/dh 0.1 1.0 0.815
+
+# NVE ensemble
+#fix 1 all nve/dot
+fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
+#fix 1 all nve/asphere
+#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+#compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+#dump_modify out sort id
+#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le"
+
+run 10000
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 2.6274
+ ghost atom cutoff = 2.6274
+ binsize = 1.3137, bins = 31 31 31
+ 6 neighbor lists, perpetual/occasional/extra = 6 0 0
+ (1) pair oxdna2/excv, perpetual
+ attributes: half, newton off
+ pair build: half/bin/newtoff
+ stencil: half/bin/3d/newtoff
+ bin: standard
+ (2) pair oxdna2/stk, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+ (3) pair oxdna2/hbond, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+ (4) pair oxdna2/xstk, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+ (5) pair oxdna2/coaxstk, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+ (6) pair oxdna2/dh, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+Per MPI rank memory allocation (min/avg/max) = 3.025 | 3.025 | 3.025 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 0 -1.5358787 0.0096742456 -1.5262045 -7.9568629e-05
+1000 ekin = 1.54282272464468 | erot = 1.71757897250772 | epot = -24.4403527731341 | etot = -21.1799510759817
+2000 ekin = 1.86109566690716 | erot = 1.93804145796026 | epot = -24.3759816748265 | etot = -20.5768445499591
+3000 ekin = 2.68769182431188 | erot = 2.14559269500086 | epot = -24.2916556822451 | etot = -19.4583711629324
+4000 ekin = 2.04710303757243 | erot = 1.48774072590987 | epot = -24.190371461807 | etot = -20.6555276983247
+5000 ekin = 1.77654023802719 | erot = 2.534186505221 | epot = -24.1246365663843 | etot = -19.8139098231361
+6000 ekin = 3.12253137872527 | erot = 2.04028266818831 | epot = -24.0491248750916 | etot = -18.886310828178
+7000 ekin = 3.22418765752177 | erot = 2.72037570174023 | epot = -23.9458569915548 | etot = -18.0012936322928
+8000 ekin = 2.83204202112963 | erot = 2.67060276413777 | epot = -23.9211291529766 | etot = -18.4184843677092
+9000 ekin = 2.69585642754481 | erot = 2.59559820250212 | epot = -23.8340823338302 | etot = -18.5426277037833
+10000 ekin = 2.66058119525512 | erot = 1.95965933336077 | epot = -23.7132443170725 | etot = -19.0930037884566
+ 10000 0.11824805 -1.4953627 0.013284973 -1.3157914 -0.00012999454
+Loop time of 0.32781 on 1 procs for 10000 steps with 16 atoms
+
+Performance: 26356.746 tau/day, 30505.493 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.24211 | 0.24211 | 0.24211 | 0.0 | 73.86
+Bond | 0.0075173 | 0.0075173 | 0.0075173 | 0.0 | 2.29
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.0014515 | 0.0014515 | 0.0014515 | 0.0 | 0.44
+Output | 5.4836e-06 | 5.4836e-06 | 5.4836e-06 | 0.0 | 0.00
+Modify | 0.073331 | 0.073331 | 0.073331 | 0.0 | 22.37
+Other | | 0.003398 | | | 1.04
+
+Nlocal: 16 ave 16 max 16 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 116 ave 116 max 116 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 116
+Ave neighs/atom = 7.25
+Ave special neighs/atom = 3.75
+Neighbor list builds = 0
+Dangerous builds = 0
+
+#write_restart config.${number}.*
+Total wall time: 0:00:00
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.4
new file mode 100644
index 0000000000..3237d4849e
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.4
@@ -0,0 +1,178 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+variable number equal 2
+variable ofreq equal 1000
+variable efreq equal 1000
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex2
+ orthogonal box = (-20 -20 -20) to (20 20 20)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 16 atoms
+ reading velocities ...
+ 16 velocities
+ 16 ellipsoids
+ scanning bonds ...
+ 2 = max bonds/atom
+ reading bonds ...
+ 13 bonds
+ 2 = max # of 1-2 neighbors
+ 2 = max # of 1-3 neighbors
+ 4 = max # of 1-4 neighbors
+ 6 = max # of special neighbors
+
+set atom * mass 3.1575
+ 16 settings made for mass
+
+group all type 1 4
+16 atoms in group all
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna2/fene
+bond_coeff * 2.0 0.25 0.7564
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh
+pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
+pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68
+pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793
+pair_coeff * * oxdna2/dh 0.1 1.0 0.815
+
+# NVE ensemble
+#fix 1 all nve/dot
+fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
+#fix 1 all nve/asphere
+#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+#compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+#dump_modify out sort id
+#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le"
+
+run 10000
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 2.6274
+ ghost atom cutoff = 2.6274
+ binsize = 1.3137, bins = 31 31 31
+ 6 neighbor lists, perpetual/occasional/extra = 6 0 0
+ (1) pair oxdna2/excv, perpetual
+ attributes: half, newton off
+ pair build: half/bin/newtoff
+ stencil: half/bin/3d/newtoff
+ bin: standard
+ (2) pair oxdna2/stk, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+ (3) pair oxdna2/hbond, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+ (4) pair oxdna2/xstk, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+ (5) pair oxdna2/coaxstk, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+ (6) pair oxdna2/dh, perpetual, copy from (1)
+ attributes: half, newton off
+ pair build: copy
+ stencil: none
+ bin: none
+Per MPI rank memory allocation (min/avg/max) = 7.777 | 7.959 | 8.142 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 0 -1.5358787 0.0096742456 -1.5262045 -7.9568629e-05
+1000 ekin = 1.34554291364716 | erot = 2.30525041754444 | epot = -24.3924150888896 | etot = -20.741621757698
+2000 ekin = 2.15972469811184 | erot = 2.1628675965276 | epot = -24.3548203354875 | etot = -20.0322280408481
+3000 ekin = 3.26433550542939 | erot = 2.76107866472085 | epot = -24.2947953202752 | etot = -18.269381150125
+4000 ekin = 1.9203212531997 | erot = 2.13339438425299 | epot = -24.234098584123 | etot = -20.1803829466703
+5000 ekin = 1.35481075814721 | erot = 2.00854026688447 | epot = -24.1768963201279 | etot = -20.8135452950963
+6000 ekin = 2.18974627635306 | erot = 1.73271671162435 | epot = -24.1096616118305 | etot = -20.1871986238531
+7000 ekin = 2.65472853187395 | erot = 1.73258720631296 | epot = -24.0561118130561 | etot = -19.6687960748691
+8000 ekin = 2.51192327964357 | erot = 2.34132844779952 | epot = -23.9708695663488 | etot = -19.1176178389058
+9000 ekin = 2.24554900802464 | erot = 2.0522939078286 | epot = -23.874757758319 | etot = -19.5769148424658
+10000 ekin = 2.36227360512089 | erot = 1.80185994066737 | epot = -23.7793375260418 | etot = -19.6152039802535
+ 10000 0.10498994 -1.5020657 0.015857071 -1.3385665 -8.8930899e-05
+Loop time of 0.291642 on 4 procs for 10000 steps with 16 atoms
+
+Performance: 29625.313 tau/day, 34288.557 timesteps/s
+96.6% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.0035026 | 0.1107 | 0.20674 | 28.3 | 37.96
+Bond | 0.00062203 | 0.0029532 | 0.0049176 | 3.6 | 1.01
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.016712 | 0.018041 | 0.01914 | 0.7 | 6.19
+Output | 5.0306e-05 | 5.424e-05 | 5.579e-05 | 0.0 | 0.02
+Modify | 0.0013862 | 0.020914 | 0.039594 | 11.7 | 7.17
+Other | | 0.139 | | | 47.65
+
+Nlocal: 4 ave 8 max 0 min
+Histogram: 1 1 0 0 0 0 0 0 1 1
+Nghost: 11 ave 14 max 8 min
+Histogram: 1 1 0 0 0 0 0 0 1 1
+Neighs: 46 ave 89 max 0 min
+Histogram: 1 1 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 184
+Ave neighs/atom = 11.5
+Ave special neighs/atom = 3.75
+Neighbor list builds = 0
+Dangerous builds = 0
+
+#write_restart config.${number}.*
+Total wall time: 0:00:00
diff --git a/examples/USER/cgsdk/peg-verlet/log.pegc12e8-angle b/examples/USER/cgsdk/peg-verlet/log.27Nov18.pegc12e8-angle.g++.1
similarity index 66%
rename from examples/USER/cgsdk/peg-verlet/log.pegc12e8-angle
rename to examples/USER/cgsdk/peg-verlet/log.27Nov18.pegc12e8-angle.g++.1
index c57ca24963..0650210418 100644
--- a/examples/USER/cgsdk/peg-verlet/log.pegc12e8-angle
+++ b/examples/USER/cgsdk/peg-verlet/log.27Nov18.pegc12e8-angle.g++.1
@@ -1,5 +1,4 @@
-LAMMPS (20 Mar 2014-ICMS)
-WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100)
+LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Solvated 5-mer peptide
@@ -19,7 +18,7 @@ special_bonds lj/coul 0.0 0.0 1.0
read_data data.pegc12e8.gz
orthogonal box = (-63.7 -63.7 -200) to (63.7 63.7 200)
- 2 by 1 by 1 MPI processor grid
+ 1 by 1 by 1 MPI processor grid
reading atoms ...
40140 atoms
reading velocities ...
@@ -52,59 +51,71 @@ fix 1 all nvt temp 303.0 303.0 100.0
thermo_style multi
thermo 200
run 1000
-Memory usage per processor = 12.4188 Mbytes
+Neighbor list info ...
+ update every 1 steps, delay 5 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 18
+ ghost atom cutoff = 18
+ binsize = 9, bins = 15 15 45
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/sdk, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 47.18 | 47.18 | 47.18 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = -217835.8659 KinEng = 36252.9606 Temp = 303.0000
PotEng = -254088.8265 E_bond = 4468.5931 E_angle = 3565.0955
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262122.5151
E_coul = 0.0000 E_long = 0.0000 Press = 114.4952
----------------- Step 200 ----- CPU = 8.7547 (sec) ----------------
+---------------- Step 200 ----- CPU = 11.2079 (sec) ----------------
TotEng = -217870.2208 KinEng = 36451.9852 Temp = 304.6634
PotEng = -254322.2060 E_bond = 4534.3652 E_angle = 3349.2174
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262205.7887
E_coul = 0.0000 E_long = 0.0000 Press = 39.4030
----------------- Step 400 ----- CPU = 17.7479 (sec) ----------------
+---------------- Step 400 ----- CPU = 22.6137 (sec) ----------------
TotEng = -218169.7022 KinEng = 36263.1022 Temp = 303.0848
PotEng = -254432.8045 E_bond = 4598.1819 E_angle = 3416.3763
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262447.3627
E_coul = 0.0000 E_long = 0.0000 Press = 9.8923
----------------- Step 600 ----- CPU = 26.7299 (sec) ----------------
+---------------- Step 600 ----- CPU = 33.9441 (sec) ----------------
TotEng = -217912.9317 KinEng = 36465.5757 Temp = 304.7770
PotEng = -254378.5074 E_bond = 4648.1881 E_angle = 3412.8346
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262439.5301
E_coul = 0.0000 E_long = 0.0000 Press = 25.6392
----------------- Step 800 ----- CPU = 35.8941 (sec) ----------------
+---------------- Step 800 ----- CPU = 45.4291 (sec) ----------------
TotEng = -218439.8078 KinEng = 36035.8518 Temp = 301.1854
PotEng = -254475.6596 E_bond = 4557.5842 E_angle = 3438.5605
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262471.8043
E_coul = 0.0000 E_long = 0.0000 Press = -1.6281
----------------- Step 1000 ----- CPU = 45.1542 (sec) ----------------
+---------------- Step 1000 ----- CPU = 56.9328 (sec) ----------------
TotEng = -217925.0543 KinEng = 36271.3928 Temp = 303.1541
PotEng = -254196.4471 E_bond = 4624.7673 E_angle = 3487.7805
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262308.9949
E_coul = 0.0000 E_long = 0.0000 Press = -7.3081
+Loop time of 56.9329 on 1 procs for 1000 steps with 40140 atoms
-Loop time of 45.1542 on 2 procs for 1000 steps with 40140 atoms
-99.5% CPU use with 2 MPI tasks x 1 OpenMP threads
-Performance: 9.567 ns/day 2.509 hours/ns 22.146 timesteps/s
+Performance: 7.588 ns/day, 3.163 hours/ns, 17.565 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-MPI task timings breakdown:
+MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 38.906 | 38.953 | 39.001 | 0.8 | 86.27
-Bond | 0.90927 | 0.96844 | 1.0276 | 6.0 | 2.14
-Neigh | 3.7623 | 3.7641 | 3.766 | 0.1 | 8.34
-Comm | 0.56974 | 0.67309 | 0.77643 | 12.6 | 1.49
-Output | 0.00067949 | 0.00072169 | 0.00076389 | 0.2 | 0.00
-Modify | 0.52627 | 0.53756 | 0.54885 | 1.5 | 1.19
-Other | | 0.2571 | | | 0.57
+Pair | 50.734 | 50.734 | 50.734 | 0.0 | 89.11
+Bond | 0.94032 | 0.94032 | 0.94032 | 0.0 | 1.65
+Neigh | 4.5195 | 4.5195 | 4.5195 | 0.0 | 7.94
+Comm | 0.15045 | 0.15045 | 0.15045 | 0.0 | 0.26
+Output | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.00
+Modify | 0.47228 | 0.47228 | 0.47228 | 0.0 | 0.83
+Other | | 0.1154 | | | 0.20
-Nlocal: 20070 ave 20100 max 20040 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost: 20230.5 ave 20241 max 20220 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs: 2.84338e+06 ave 2.85198e+06 max 2.83477e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
+Nlocal: 40140 ave 40140 max 40140 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 25966 ave 25966 max 25966 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 5.68676e+06 ave 5.68676e+06 max 5.68676e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 5686756
Ave neighs/atom = 141.673
@@ -113,3 +124,4 @@ Neighbor list builds = 38
Dangerous builds = 0
#write_restart pegc12e8-1.restart
+Total wall time: 0:00:57
diff --git a/examples/USER/cgsdk/peg-verlet/log.27Nov18.pegc12e8-angle.g++.4 b/examples/USER/cgsdk/peg-verlet/log.27Nov18.pegc12e8-angle.g++.4
new file mode 100644
index 0000000000..bebab0e390
--- /dev/null
+++ b/examples/USER/cgsdk/peg-verlet/log.27Nov18.pegc12e8-angle.g++.4
@@ -0,0 +1,127 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+# Solvated 5-mer peptide
+
+units real
+dimension 3
+atom_style angle
+
+# enforce that in z-direction there is only one
+# processor (could be two) for optimal performance
+processors * * 1
+
+# read topology and force field
+pair_style lj/sdk 15.0
+bond_style harmonic
+angle_style sdk
+special_bonds lj/coul 0.0 0.0 1.0
+
+read_data data.pegc12e8.gz
+ orthogonal box = (-63.7 -63.7 -200) to (63.7 63.7 200)
+ 2 by 2 by 1 MPI processor grid
+ reading atoms ...
+ 40140 atoms
+ reading velocities ...
+ 40140 velocities
+ scanning bonds ...
+ 1 = max bonds/atom
+ scanning angles ...
+ 1 = max angles/atom
+ reading bonds ...
+ 13284 bonds
+ reading angles ...
+ 12177 angles
+ 2 = max # of 1-2 neighbors
+ 2 = max # of 1-3 neighbors
+ 4 = max # of special neighbors
+
+neighbor 3.0 bin
+neigh_modify delay 5
+
+timestep 5.0
+#dump 1 all xtc 200 pegc12e8-1.xtc
+#dump_modify 1 unwrap yes
+#dump 2 all dcd 200 pegc12e8-1.dcd unwrap
+#dump_modify 2 unwrap yes
+
+velocity all create 303.0 46659 mom yes rot yes dist gaussian
+
+fix 1 all nvt temp 303.0 303.0 100.0
+
+thermo_style multi
+thermo 200
+run 1000
+Neighbor list info ...
+ update every 1 steps, delay 5 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 18
+ ghost atom cutoff = 18
+ binsize = 9, bins = 15 15 45
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/sdk, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 15.87 | 15.87 | 15.87 Mbytes
+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
+TotEng = -217835.8659 KinEng = 36252.9606 Temp = 303.0000
+PotEng = -254088.8265 E_bond = 4468.5931 E_angle = 3565.0955
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262122.5151
+E_coul = 0.0000 E_long = 0.0000 Press = 114.4952
+---------------- Step 200 ----- CPU = 3.0597 (sec) ----------------
+TotEng = -217870.2208 KinEng = 36451.9852 Temp = 304.6634
+PotEng = -254322.2060 E_bond = 4534.3652 E_angle = 3349.2174
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262205.7887
+E_coul = 0.0000 E_long = 0.0000 Press = 39.4030
+---------------- Step 400 ----- CPU = 6.2514 (sec) ----------------
+TotEng = -218169.7022 KinEng = 36263.1022 Temp = 303.0848
+PotEng = -254432.8045 E_bond = 4598.1819 E_angle = 3416.3763
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262447.3627
+E_coul = 0.0000 E_long = 0.0000 Press = 9.8923
+---------------- Step 600 ----- CPU = 9.4073 (sec) ----------------
+TotEng = -217912.9317 KinEng = 36465.5757 Temp = 304.7770
+PotEng = -254378.5074 E_bond = 4648.1881 E_angle = 3412.8346
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262439.5301
+E_coul = 0.0000 E_long = 0.0000 Press = 25.6392
+---------------- Step 800 ----- CPU = 12.6096 (sec) ----------------
+TotEng = -218439.8078 KinEng = 36035.8518 Temp = 301.1854
+PotEng = -254475.6596 E_bond = 4557.5842 E_angle = 3438.5605
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262471.8043
+E_coul = 0.0000 E_long = 0.0000 Press = -1.6281
+---------------- Step 1000 ----- CPU = 15.9134 (sec) ----------------
+TotEng = -217925.0543 KinEng = 36271.3928 Temp = 303.1541
+PotEng = -254196.4471 E_bond = 4624.7673 E_angle = 3487.7805
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262308.9949
+E_coul = 0.0000 E_long = 0.0000 Press = -7.3081
+Loop time of 15.9135 on 4 procs for 1000 steps with 40140 atoms
+
+Performance: 27.147 ns/day, 0.884 hours/ns, 62.840 timesteps/s
+99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 13.325 | 13.6 | 13.755 | 4.7 | 85.46
+Bond | 0.2432 | 0.25007 | 0.25671 | 1.0 | 1.57
+Neigh | 1.2394 | 1.2399 | 1.2402 | 0.0 | 7.79
+Comm | 0.41026 | 0.5737 | 0.85471 | 23.4 | 3.61
+Output | 0.00025368 | 0.0004195 | 0.00091338 | 0.0 | 0.00
+Modify | 0.17159 | 0.17316 | 0.17459 | 0.3 | 1.09
+Other | | 0.0768 | | | 0.48
+
+Nlocal: 10035 ave 10084 max 9971 min
+Histogram: 1 0 0 1 0 0 0 0 1 1
+Nghost: 14548.8 ave 14610 max 14509 min
+Histogram: 1 0 1 1 0 0 0 0 0 1
+Neighs: 1.42169e+06 ave 1.42961e+06 max 1.40922e+06 min
+Histogram: 1 0 0 0 0 0 1 0 1 1
+
+Total # of neighbors = 5686756
+Ave neighs/atom = 141.673
+Ave special neighs/atom = 1.26861
+Neighbor list builds = 38
+Dangerous builds = 0
+#write_restart pegc12e8-1.restart
+
+Total wall time: 0:00:16
diff --git a/examples/USER/cgsdk/peg-verlet/log.pegc12e8 b/examples/USER/cgsdk/peg-verlet/log.27Nov18.pegc12e8.g++.1
similarity index 66%
rename from examples/USER/cgsdk/peg-verlet/log.pegc12e8
rename to examples/USER/cgsdk/peg-verlet/log.27Nov18.pegc12e8.g++.1
index 13f7a0cf18..3c85fcfb54 100644
--- a/examples/USER/cgsdk/peg-verlet/log.pegc12e8
+++ b/examples/USER/cgsdk/peg-verlet/log.27Nov18.pegc12e8.g++.1
@@ -1,5 +1,4 @@
-LAMMPS (20 Mar 2014-ICMS)
-WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100)
+LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Solvated 5-mer peptide
@@ -19,7 +18,7 @@ special_bonds lj/coul 0.0 0.0 1.0
read_data data.pegc12e8.gz
orthogonal box = (-63.7 -63.7 -200) to (63.7 63.7 200)
- 2 by 1 by 1 MPI processor grid
+ 1 by 1 by 1 MPI processor grid
reading atoms ...
40140 atoms
reading velocities ...
@@ -52,59 +51,71 @@ fix 1 all nvt temp 303.0 303.0 100.0
thermo_style multi
thermo 200
run 1000
-Memory usage per processor = 12.4188 Mbytes
+Neighbor list info ...
+ update every 1 steps, delay 5 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 18
+ ghost atom cutoff = 18
+ binsize = 9, bins = 15 15 45
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/sdk, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 47.18 | 47.18 | 47.18 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = -217990.7972 KinEng = 36252.9606 Temp = 303.0000
PotEng = -254243.7577 E_bond = 4468.5931 E_angle = 3410.1642
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262122.5151
E_coul = 0.0000 E_long = 0.0000 Press = 105.8245
----------------- Step 200 ----- CPU = 8.6552 (sec) ----------------
+---------------- Step 200 ----- CPU = 11.2074 (sec) ----------------
TotEng = -218203.1886 KinEng = 36162.5201 Temp = 302.2441
PotEng = -254365.7087 E_bond = 4568.6683 E_angle = 3409.8838
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262344.2608
E_coul = 0.0000 E_long = 0.0000 Press = 29.3660
----------------- Step 400 ----- CPU = 17.5807 (sec) ----------------
+---------------- Step 400 ----- CPU = 22.6113 (sec) ----------------
TotEng = -217955.7366 KinEng = 36340.4946 Temp = 303.7316
PotEng = -254296.2312 E_bond = 4621.0208 E_angle = 3512.1547
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262429.4067
E_coul = 0.0000 E_long = 0.0000 Press = 16.4419
----------------- Step 600 ----- CPU = 28.1043 (sec) ----------------
+---------------- Step 600 ----- CPU = 34.0551 (sec) ----------------
TotEng = -218291.9151 KinEng = 36079.2122 Temp = 301.5478
PotEng = -254371.1273 E_bond = 4626.3494 E_angle = 3476.1668
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262473.6435
E_coul = 0.0000 E_long = 0.0000 Press = 14.0304
----------------- Step 800 ----- CPU = 40.5132 (sec) ----------------
+---------------- Step 800 ----- CPU = 45.5316 (sec) ----------------
TotEng = -218539.5667 KinEng = 36042.0419 Temp = 301.2372
PotEng = -254581.6086 E_bond = 4563.0010 E_angle = 3616.1814
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262760.7910
E_coul = 0.0000 E_long = 0.0000 Press = -6.8312
----------------- Step 1000 ----- CPU = 52.8166 (sec) ----------------
+---------------- Step 1000 ----- CPU = 56.9111 (sec) ----------------
TotEng = -217783.9370 KinEng = 36453.9620 Temp = 304.6800
PotEng = -254237.8990 E_bond = 4693.8725 E_angle = 3528.1925
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262459.9639
E_coul = 0.0000 E_long = 0.0000 Press = 0.0980
+Loop time of 56.9112 on 1 procs for 1000 steps with 40140 atoms
-Loop time of 52.8166 on 2 procs for 1000 steps with 40140 atoms
-99.6% CPU use with 2 MPI tasks x 1 OpenMP threads
-Performance: 8.179 ns/day 2.934 hours/ns 18.933 timesteps/s
+Performance: 7.591 ns/day, 3.162 hours/ns, 17.571 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-MPI task timings breakdown:
+MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 45.657 | 45.84 | 46.022 | 2.7 | 86.79
-Bond | 0.98427 | 0.99283 | 1.0014 | 0.9 | 1.88
-Neigh | 4.4454 | 4.4458 | 4.4462 | 0.0 | 8.42
-Comm | 0.49872 | 0.6719 | 0.84508 | 21.1 | 1.27
-Output | 0.00076818 | 0.00083113 | 0.00089407 | 0.2 | 0.00
-Modify | 0.59218 | 0.59264 | 0.5931 | 0.1 | 1.12
-Other | | 0.2731 | | | 0.52
+Pair | 50.775 | 50.775 | 50.775 | 0.0 | 89.22
+Bond | 0.88358 | 0.88358 | 0.88358 | 0.0 | 1.55
+Neigh | 4.5176 | 4.5176 | 4.5176 | 0.0 | 7.94
+Comm | 0.14942 | 0.14942 | 0.14942 | 0.0 | 0.26
+Output | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.00
+Modify | 0.4728 | 0.4728 | 0.4728 | 0.0 | 0.83
+Other | | 0.1127 | | | 0.20
-Nlocal: 20070 ave 20109 max 20031 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost: 20234 ave 20281 max 20187 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs: 2.84584e+06 ave 2.85375e+06 max 2.83793e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
+Nlocal: 40140 ave 40140 max 40140 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 25968 ave 25968 max 25968 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 5.69168e+06 ave 5.69168e+06 max 5.69168e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 5691680
Ave neighs/atom = 141.796
@@ -113,3 +124,4 @@ Neighbor list builds = 38
Dangerous builds = 0
#write_restart pegc12e8-1.restart
+Total wall time: 0:00:57
diff --git a/examples/USER/cgsdk/peg-verlet/log.27Nov18.pegc12e8.g++.4 b/examples/USER/cgsdk/peg-verlet/log.27Nov18.pegc12e8.g++.4
new file mode 100644
index 0000000000..b214e0d6bc
--- /dev/null
+++ b/examples/USER/cgsdk/peg-verlet/log.27Nov18.pegc12e8.g++.4
@@ -0,0 +1,127 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+# Solvated 5-mer peptide
+
+units real
+dimension 3
+atom_style angle
+
+# enforce that in z-direction there is only one
+# processor (could be two) for optimal performance
+processors * * 1
+
+# read topology and force field
+pair_style lj/sdk 15.0
+bond_style harmonic
+angle_style harmonic
+special_bonds lj/coul 0.0 0.0 1.0
+
+read_data data.pegc12e8.gz
+ orthogonal box = (-63.7 -63.7 -200) to (63.7 63.7 200)
+ 2 by 2 by 1 MPI processor grid
+ reading atoms ...
+ 40140 atoms
+ reading velocities ...
+ 40140 velocities
+ scanning bonds ...
+ 1 = max bonds/atom
+ scanning angles ...
+ 1 = max angles/atom
+ reading bonds ...
+ 13284 bonds
+ reading angles ...
+ 12177 angles
+ 2 = max # of 1-2 neighbors
+ 2 = max # of 1-3 neighbors
+ 4 = max # of special neighbors
+
+neighbor 3.0 bin
+neigh_modify delay 5
+
+timestep 5.0
+#dump 1 all xtc 200 pegc12e8-1.xtc
+#dump_modify 1 unwrap yes
+#dump 2 all dcd 200 pegc12e8-1.dcd unwrap
+#dump_modify 2 unwrap yes
+
+velocity all create 303.0 46659 mom yes rot yes dist gaussian
+
+fix 1 all nvt temp 303.0 303.0 100.0
+
+thermo_style multi
+thermo 200
+run 1000
+Neighbor list info ...
+ update every 1 steps, delay 5 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 18
+ ghost atom cutoff = 18
+ binsize = 9, bins = 15 15 45
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/sdk, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 15.87 | 15.87 | 15.87 Mbytes
+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
+TotEng = -217990.7972 KinEng = 36252.9606 Temp = 303.0000
+PotEng = -254243.7577 E_bond = 4468.5931 E_angle = 3410.1642
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262122.5151
+E_coul = 0.0000 E_long = 0.0000 Press = 105.8245
+---------------- Step 200 ----- CPU = 3.0107 (sec) ----------------
+TotEng = -218203.1886 KinEng = 36162.5201 Temp = 302.2441
+PotEng = -254365.7087 E_bond = 4568.6683 E_angle = 3409.8838
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262344.2608
+E_coul = 0.0000 E_long = 0.0000 Press = 29.3660
+---------------- Step 400 ----- CPU = 6.1324 (sec) ----------------
+TotEng = -217955.7366 KinEng = 36340.4946 Temp = 303.7316
+PotEng = -254296.2312 E_bond = 4621.0208 E_angle = 3512.1547
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262429.4067
+E_coul = 0.0000 E_long = 0.0000 Press = 16.4419
+---------------- Step 600 ----- CPU = 9.3443 (sec) ----------------
+TotEng = -218291.9151 KinEng = 36079.2122 Temp = 301.5478
+PotEng = -254371.1273 E_bond = 4626.3494 E_angle = 3476.1668
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262473.6435
+E_coul = 0.0000 E_long = 0.0000 Press = 14.0304
+---------------- Step 800 ----- CPU = 12.5388 (sec) ----------------
+TotEng = -218539.5667 KinEng = 36042.0419 Temp = 301.2372
+PotEng = -254581.6086 E_bond = 4563.0010 E_angle = 3616.1814
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262760.7910
+E_coul = 0.0000 E_long = 0.0000 Press = -6.8312
+---------------- Step 1000 ----- CPU = 15.7416 (sec) ----------------
+TotEng = -217783.9370 KinEng = 36453.9620 Temp = 304.6800
+PotEng = -254237.8990 E_bond = 4693.8725 E_angle = 3528.1925
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -262459.9639
+E_coul = 0.0000 E_long = 0.0000 Press = 0.0980
+Loop time of 15.7417 on 4 procs for 1000 steps with 40140 atoms
+
+Performance: 27.443 ns/day, 0.875 hours/ns, 63.525 timesteps/s
+99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 13.591 | 13.612 | 13.626 | 0.4 | 86.47
+Bond | 0.22508 | 0.23213 | 0.23791 | 1.0 | 1.47
+Neigh | 1.2257 | 1.2261 | 1.2266 | 0.0 | 7.79
+Comm | 0.39628 | 0.41769 | 0.44666 | 2.9 | 2.65
+Output | 0.000247 | 0.00041109 | 0.00090098 | 0.0 | 0.00
+Modify | 0.17674 | 0.17803 | 0.17952 | 0.2 | 1.13
+Other | | 0.07576 | | | 0.48
+
+Nlocal: 10035 ave 10098 max 10004 min
+Histogram: 2 0 1 0 0 0 0 0 0 1
+Nghost: 14546.5 ave 14564 max 14503 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 1.42292e+06 ave 1.43408e+06 max 1.41615e+06 min
+Histogram: 1 1 0 1 0 0 0 0 0 1
+
+Total # of neighbors = 5691680
+Ave neighs/atom = 141.796
+Ave special neighs/atom = 1.26861
+Neighbor list builds = 38
+Dangerous builds = 0
+#write_restart pegc12e8-1.restart
+
+Total wall time: 0:00:15
diff --git a/examples/USER/cgsdk/sds-monolayer/log.27Nov18.sds-hybrid.g++.1 b/examples/USER/cgsdk/sds-monolayer/log.27Nov18.sds-hybrid.g++.1
new file mode 100644
index 0000000000..65ad480bdd
--- /dev/null
+++ b/examples/USER/cgsdk/sds-monolayer/log.27Nov18.sds-hybrid.g++.1
@@ -0,0 +1,145 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+# coarse grained SDS surfactant monolayer
+
+units real
+dimension 3
+atom_style full
+processors * * 1
+
+pair_style hybrid/overlay lj/sdk 15.0 coul/long 26.5
+bond_style harmonic
+angle_style sdk
+special_bonds lj/coul 0.0 0.0 1.0
+
+read_data data.sds.gz
+ orthogonal box = (-27.713 -27.713 -200) to (193.991 83.139 200)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 31280 atoms
+ reading velocities ...
+ 31280 velocities
+ scanning bonds ...
+ 1 = max bonds/atom
+ scanning angles ...
+ 1 = max angles/atom
+ reading bonds ...
+ 4096 bonds
+ reading angles ...
+ 3072 angles
+ 2 = max # of 1-2 neighbors
+ 2 = max # of 1-3 neighbors
+ 4 = max # of special neighbors
+
+pair_coeff 1 4 coul/long # SO4 SOD
+pair_coeff 4 4 coul/long # SOD SOD
+pair_coeff 1 1 lj/sdk lj9_6 0.7000 4.3210 # SO4 SO4
+pair_coeff 1 2 lj/sdk lj9_6 0.3830 4.4135 # SO4 CM
+pair_coeff 1 3 lj/sdk lj9_6 0.4050 4.4530 # SO4 CT
+pair_coeff 1 4 lj/sdk lj12_4 1.1000 4.1000 # SO4 SOD
+pair_coeff 1 5 lj/sdk lj12_4 1.1000 4.1000 # SO4 W
+pair_coeff 2 2 lj/sdk lj9_6 0.4200 4.5060 # CM CM
+pair_coeff 2 3 lj/sdk lj9_6 0.4440 4.5455 # CT CM
+pair_coeff 2 4 lj/sdk lj12_4 0.3400 4.4385 # SOD CM
+pair_coeff 2 5 lj/sdk lj12_4 0.3400 4.4385 # W CM
+pair_coeff 3 3 lj/sdk lj9_6 0.4690 4.5850 # CT CT
+pair_coeff 3 4 lj/sdk lj12_4 0.3600 4.4780 # SOD CT
+pair_coeff 3 5 lj/sdk lj12_4 0.3600 4.4780 # W CT
+pair_coeff 4 4 lj/sdk lj12_4 0.3500 4.3710 # SOD SOD
+pair_coeff 4 5 lj/sdk lj12_4 0.8950 4.3710 # SOD W
+pair_coeff 5 5 lj/sdk lj12_4 0.8950 4.3710 # W W
+
+
+group charged type 1 4
+2048 atoms in group charged
+atom_modify first charged
+
+kspace_style pppm/cg 0.00001
+kspace_modify order 3
+
+comm_modify mode multi
+neighbor 2.0 multi
+neigh_modify delay 4 every 2 check yes
+
+timestep 10.0
+
+fix 1 all nvt temp 310.0 310.0 100.0
+
+thermo 10
+
+run 100
+PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
+ G vector (1/distance) = 0.0416781
+ grid = 8 4 12
+ stencil order = 3
+ estimated absolute RMS force accuracy = 0.00248777
+ estimated relative force accuracy = 7.49185e-06
+ using double precision FFTs
+ 3d grid and FFT values/proc = 1155 384
+Neighbor list info ...
+ update every 2 steps, delay 4 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 28.5
+ ghost atom cutoff = 28.5
+ binsize = 8.5, bins = 27 14 48
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair lj/sdk, perpetual
+ attributes: half, newton on
+ pair build: half/multi/newton
+ stencil: half/multi/3d/newton
+ bin: standard
+ (2) pair coul/long, perpetual, skip from (1)
+ attributes: half, newton on
+ pair build: skip
+ stencil: none
+ bin: none
+ PPPM/cg optimization cutoff: 1e-05
+ Total charged atoms: 6.5%
+ Min/max charged atoms/proc: 6.5% 6.5%
+Per MPI rank memory allocation (min/avg/max) = 35.49 | 35.49 | 35.49 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 310.0934 -249339.72 2566.2036 -217861.41 -25.664516
+ 10 310.88051 -249369.1 2549.1166 -217834.49 -29.095262
+ 20 310.33025 -249325.09 2543.0138 -217847.89 -30.069751
+ 30 308.24273 -249331.54 2604.3227 -217987.66 -28.033129
+ 40 309.41339 -249363.5 2560.6727 -217954.13 -25.802838
+ 50 309.16857 -249071.94 2571.9117 -217674.15 -17.946457
+ 60 312.67237 -249288.77 2621.0185 -217515.19 -25.723545
+ 70 310.13623 -249262.32 2595.874 -217750.35 -26.276067
+ 80 310.60448 -249415.99 2596.6752 -217859.56 -27.942924
+ 90 309.63209 -249403.14 2606.3186 -217927.73 -24.456575
+ 100 309.40793 -249341.62 2599.6402 -217893.79 -22.554823
+Loop time of 9.61984 on 1 procs for 100 steps with 31280 atoms
+
+Performance: 8.981 ns/day, 2.672 hours/ns, 10.395 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 7.2928 | 7.2928 | 7.2928 | 0.0 | 75.81
+Bond | 0.036198 | 0.036198 | 0.036198 | 0.0 | 0.38
+Kspace | 0.053125 | 0.053125 | 0.053125 | 0.0 | 0.55
+Neigh | 2.117 | 2.117 | 2.117 | 0.0 | 22.01
+Comm | 0.029731 | 0.029731 | 0.029731 | 0.0 | 0.31
+Output | 0.0014369 | 0.0014369 | 0.0014369 | 0.0 | 0.01
+Modify | 0.079014 | 0.079014 | 0.079014 | 0.0 | 0.82
+Other | | 0.01051 | | | 0.11
+
+Nlocal: 31280 ave 31280 max 31280 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 16629 ave 16629 max 16629 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 3.40168e+06 ave 3.40168e+06 max 3.40168e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 3401676
+Ave neighs/atom = 108.749
+Ave special neighs/atom = 0.458312
+Neighbor list builds = 10
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:10
diff --git a/examples/USER/cgsdk/sds-monolayer/log.sds-hybrid b/examples/USER/cgsdk/sds-monolayer/log.27Nov18.sds-hybrid.g++.4
similarity index 72%
rename from examples/USER/cgsdk/sds-monolayer/log.sds-hybrid
rename to examples/USER/cgsdk/sds-monolayer/log.27Nov18.sds-hybrid.g++.4
index 1a8e3b65f3..247f553ecc 100644
--- a/examples/USER/cgsdk/sds-monolayer/log.sds-hybrid
+++ b/examples/USER/cgsdk/sds-monolayer/log.27Nov18.sds-hybrid.g++.4
@@ -1,5 +1,4 @@
-LAMMPS (20 Mar 2014-ICMS)
-WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100)
+LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# coarse grained SDS surfactant monolayer
@@ -58,7 +57,7 @@ atom_modify first charged
kspace_style pppm/cg 0.00001
kspace_modify order 3
-communicate multi
+comm_modify mode multi
neighbor 2.0 multi
neigh_modify delay 4 every 2 check yes
@@ -70,6 +69,7 @@ thermo 10
run 100
PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
G vector (1/distance) = 0.0416781
grid = 8 4 12
stencil order = 3
@@ -77,10 +77,27 @@ PPPM initialization ...
estimated relative force accuracy = 7.49185e-06
using double precision FFTs
3d grid and FFT values/proc = 525 96
+Neighbor list info ...
+ update every 2 steps, delay 4 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 28.5
+ ghost atom cutoff = 28.5
+ binsize = 8.5, bins = 27 14 48
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair lj/sdk, perpetual
+ attributes: half, newton on
+ pair build: half/multi/newton
+ stencil: half/multi/3d/newton
+ bin: standard
+ (2) pair coul/long, perpetual, skip from (1)
+ attributes: half, newton on
+ pair build: skip
+ stencil: none
+ bin: none
PPPM/cg optimization cutoff: 1e-05
Total charged atoms: 6.5%
Min/max charged atoms/proc: 6.4% 6.7%
-Memory usage per processor = 7.66668 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 17.48 | 17.48 | 17.48 Mbytes
Step Temp E_pair E_mol TotEng Press
0 310.0934 -249339.72 2566.2036 -217861.41 -25.664516
10 310.88051 -249369.1 2549.1166 -217834.49 -29.095262
@@ -93,22 +110,22 @@ Step Temp E_pair E_mol TotEng Press
80 310.60448 -249415.99 2596.6752 -217859.56 -27.942924
90 309.63209 -249403.14 2606.3186 -217927.73 -24.456575
100 309.40793 -249341.62 2599.6402 -217893.79 -22.554823
+Loop time of 2.54454 on 4 procs for 100 steps with 31280 atoms
-Loop time of 4.07239 on 4 procs for 100 steps with 31280 atoms
-98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
-Performance: 21.216 ns/day 1.131 hours/ns 24.556 timesteps/s
+Performance: 33.955 ns/day, 0.707 hours/ns, 39.300 timesteps/s
+98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
-MPI task timings breakdown:
+MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 3.082 | 3.0928 | 3.1091 | 0.6 | 75.95
-Bond | 0.021077 | 0.021421 | 0.021823 | 0.2 | 0.53
-Kspace | 0.042646 | 0.058859 | 0.069797 | 4.1 | 1.45
-Neigh | 0.79689 | 0.79696 | 0.79711 | 0.0 | 19.57
-Comm | 0.048668 | 0.049552 | 0.050446 | 0.3 | 1.22
-Output | 0.00072145 | 0.00095147 | 0.0016341 | 1.3 | 0.02
-Modify | 0.034767 | 0.035175 | 0.035714 | 0.2 | 0.86
-Other | | 0.01665 | | | 0.41
+Pair | 1.8639 | 1.8913 | 1.9283 | 1.8 | 74.33
+Bond | 0.0092797 | 0.0094567 | 0.0095828 | 0.1 | 0.37
+Kspace | 0.018389 | 0.056616 | 0.084424 | 10.7 | 2.23
+Neigh | 0.53553 | 0.53569 | 0.53605 | 0.0 | 21.05
+Comm | 0.023819 | 0.02433 | 0.02506 | 0.3 | 0.96
+Output | 0.00058866 | 0.00084978 | 0.0016243 | 0.0 | 0.03
+Modify | 0.021841 | 0.022059 | 0.022308 | 0.1 | 0.87
+Other | | 0.004233 | | | 0.17
Nlocal: 7820 ave 7866 max 7774 min
Histogram: 1 1 0 0 0 0 0 0 1 1
@@ -125,3 +142,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
+Total wall time: 0:00:02
diff --git a/examples/USER/cgsdk/sds-monolayer/log.27Nov18.sds-regular.g++.1 b/examples/USER/cgsdk/sds-monolayer/log.27Nov18.sds-regular.g++.1
new file mode 100644
index 0000000000..ab0a9a33e9
--- /dev/null
+++ b/examples/USER/cgsdk/sds-monolayer/log.27Nov18.sds-regular.g++.1
@@ -0,0 +1,129 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+# coarse grained SDS surfactant monolayer
+
+units real
+dimension 3
+atom_style full
+processors * * 1
+
+pair_style lj/sdk/coul/long 15.0
+bond_style harmonic
+angle_style sdk
+special_bonds lj/coul 0.0 0.0 1.0
+
+read_data data.sds.gz
+ orthogonal box = (-27.713 -27.713 -200) to (193.991 83.139 200)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 31280 atoms
+ reading velocities ...
+ 31280 velocities
+ scanning bonds ...
+ 1 = max bonds/atom
+ scanning angles ...
+ 1 = max angles/atom
+ reading bonds ...
+ 4096 bonds
+ reading angles ...
+ 3072 angles
+ 2 = max # of 1-2 neighbors
+ 2 = max # of 1-3 neighbors
+ 4 = max # of special neighbors
+
+pair_coeff 1 1 lj9_6 0.7000 4.3210 # SO4 SO4
+pair_coeff 1 2 lj9_6 0.3830 4.4135 # SO4 CM
+pair_coeff 1 3 lj9_6 0.4050 4.4530 # SO4 CT
+pair_coeff 1 4 lj12_4 1.1000 4.1000 # SO4 SOD
+pair_coeff 1 5 lj12_4 1.1000 4.1000 # SO4 W
+pair_coeff 2 2 lj9_6 0.4200 4.5060 # CM CM
+pair_coeff 2 3 lj9_6 0.4440 4.5455 # CT CM
+pair_coeff 2 4 lj12_4 0.3400 4.4385 # SOD CM
+pair_coeff 2 5 lj12_4 0.3400 4.4385 # W CM
+pair_coeff 3 3 lj9_6 0.4690 4.5850 # CT CT
+pair_coeff 3 4 lj12_4 0.3600 4.4780 # SOD CT
+pair_coeff 3 5 lj12_4 0.3600 4.4780 # W CT
+pair_coeff 4 4 lj12_4 0.3500 4.3710 # SOD SOD
+pair_coeff 4 5 lj12_4 0.8950 4.3710 # SOD W
+pair_coeff 5 5 lj12_4 0.8950 4.3710 # W W
+
+kspace_style pppm/cg 0.00001
+kspace_modify order 3
+
+neighbor 2.0 bin
+neigh_modify delay 4 every 2 check yes
+
+timestep 10.0
+
+fix 1 all nvt temp 310.0 310.0 100.0
+
+thermo 10
+
+run 100
+PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
+ G vector (1/distance) = 0.0789325
+ grid = 15 8 25
+ stencil order = 3
+ estimated absolute RMS force accuracy = 0.00275556
+ estimated relative force accuracy = 8.29828e-06
+ using double precision FFTs
+ 3d grid and FFT values/proc = 5544 3000
+Neighbor list info ...
+ update every 2 steps, delay 4 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 17
+ ghost atom cutoff = 17
+ binsize = 8.5, bins = 27 14 48
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/sdk/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+ PPPM/cg optimization cutoff: 1e-05
+ Total charged atoms: 6.5%
+ Min/max charged atoms/proc: 6.5% 6.5%
+Per MPI rank memory allocation (min/avg/max) = 35.36 | 35.36 | 35.36 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 310.0934 -247030.21 2566.2036 -215551.9 -14.547393
+ 10 310.89138 -247061.61 2549.4854 -215525.62 -18.043512
+ 20 310.29287 -247017.8 2542.4491 -215544.65 -19.148631
+ 30 308.13371 -247024.82 2602.1061 -215693.32 -17.390902
+ 40 309.40426 -247058.41 2558.7402 -215651.82 -15.445066
+ 50 309.11317 -246753.92 2570.8603 -215362.36 -7.4232007
+ 60 312.52974 -246964.73 2618.8108 -215206.66 -15.23965
+ 70 310.11675 -246941.68 2591.8668 -215435.53 -16.153691
+ 80 310.48262 -247090.02 2595.0493 -215546.58 -18.080368
+ 90 309.60017 -247067.1 2604.6545 -215596.33 -14.583764
+ 100 309.7356 -247004.05 2604.8729 -215520.43 -12.78624
+Loop time of 9.23618 on 1 procs for 100 steps with 31280 atoms
+
+Performance: 9.355 ns/day, 2.566 hours/ns, 10.827 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 7.7363 | 7.7363 | 7.7363 | 0.0 | 83.76
+Bond | 0.032901 | 0.032901 | 0.032901 | 0.0 | 0.36
+Kspace | 0.078907 | 0.078907 | 0.078907 | 0.0 | 0.85
+Neigh | 1.2706 | 1.2706 | 1.2706 | 0.0 | 13.76
+Comm | 0.026005 | 0.026005 | 0.026005 | 0.0 | 0.28
+Output | 0.0014131 | 0.0014131 | 0.0014131 | 0.0 | 0.02
+Modify | 0.079446 | 0.079446 | 0.079446 | 0.0 | 0.86
+Other | | 0.01055 | | | 0.11
+
+Nlocal: 31280 ave 31280 max 31280 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 15812 ave 15812 max 15812 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 3.3521e+06 ave 3.3521e+06 max 3.3521e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 3352103
+Ave neighs/atom = 107.164
+Ave special neighs/atom = 0.458312
+Neighbor list builds = 10
+Dangerous builds = 0
+Total wall time: 0:00:09
diff --git a/examples/USER/cgsdk/sds-monolayer/log.sds-regular b/examples/USER/cgsdk/sds-monolayer/log.27Nov18.sds-regular.g++.4
similarity index 72%
rename from examples/USER/cgsdk/sds-monolayer/log.sds-regular
rename to examples/USER/cgsdk/sds-monolayer/log.27Nov18.sds-regular.g++.4
index 7ab9d1a760..934b0ae0f2 100644
--- a/examples/USER/cgsdk/sds-monolayer/log.sds-regular
+++ b/examples/USER/cgsdk/sds-monolayer/log.27Nov18.sds-regular.g++.4
@@ -1,5 +1,4 @@
-LAMMPS (20 Mar 2014-ICMS)
-WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100)
+LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# coarse grained SDS surfactant monolayer
@@ -62,6 +61,7 @@ thermo 10
run 100
PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
G vector (1/distance) = 0.0789325
grid = 15 8 25
stencil order = 3
@@ -69,10 +69,22 @@ PPPM initialization ...
estimated relative force accuracy = 8.29828e-06
using double precision FFTs
3d grid and FFT values/proc = 2156 840
+Neighbor list info ...
+ update every 2 steps, delay 4 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 17
+ ghost atom cutoff = 17
+ binsize = 8.5, bins = 27 14 48
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/sdk/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
PPPM/cg optimization cutoff: 1e-05
Total charged atoms: 6.5%
Min/max charged atoms/proc: 6.4% 6.7%
-Memory usage per processor = 8.05923 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 17.32 | 17.32 | 17.32 Mbytes
Step Temp E_pair E_mol TotEng Press
0 310.0934 -247030.21 2566.2036 -215551.9 -14.547393
10 310.89138 -247061.61 2549.4854 -215525.62 -18.043512
@@ -85,22 +97,22 @@ Step Temp E_pair E_mol TotEng Press
80 310.48262 -247090.02 2595.0493 -215546.58 -18.080368
90 309.60017 -247067.1 2604.6545 -215596.33 -14.583764
100 309.7356 -247004.05 2604.8729 -215520.43 -12.78624
+Loop time of 2.45408 on 4 procs for 100 steps with 31280 atoms
-Loop time of 3.44972 on 4 procs for 100 steps with 31280 atoms
-98.1% CPU use with 4 MPI tasks x 1 OpenMP threads
-Performance: 25.046 ns/day 0.958 hours/ns 28.988 timesteps/s
+Performance: 35.207 ns/day, 0.682 hours/ns, 40.748 timesteps/s
+99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
-MPI task timings breakdown:
+MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 2.7883 | 2.817 | 2.8415 | 1.1 | 81.66
-Bond | 0.017868 | 0.018973 | 0.020636 | 0.7 | 0.55
-Kspace | 0.063881 | 0.088012 | 0.11571 | 6.2 | 2.55
-Neigh | 0.42765 | 0.42828 | 0.42882 | 0.1 | 12.41
-Comm | 0.043887 | 0.044575 | 0.045079 | 0.2 | 1.29
-Output | 0.00072694 | 0.00096422 | 0.0016718 | 1.3 | 0.03
-Modify | 0.035513 | 0.035955 | 0.036887 | 0.3 | 1.04
-Other | | 0.01597 | | | 0.46
+Pair | 2.0065 | 2.0143 | 2.0326 | 0.8 | 82.08
+Bond | 0.0084255 | 0.0086145 | 0.0088007 | 0.1 | 0.35
+Kspace | 0.033373 | 0.052041 | 0.060933 | 4.8 | 2.12
+Neigh | 0.32741 | 0.32748 | 0.32754 | 0.0 | 13.34
+Comm | 0.022403 | 0.023025 | 0.023735 | 0.4 | 0.94
+Output | 0.00060058 | 0.00086623 | 0.0016549 | 0.0 | 0.04
+Modify | 0.022533 | 0.022723 | 0.022876 | 0.1 | 0.93
+Other | | 0.005038 | | | 0.21
Nlocal: 7820 ave 7866 max 7775 min
Histogram: 1 1 0 0 0 0 0 1 0 1
@@ -114,3 +126,4 @@ Ave neighs/atom = 107.164
Ave special neighs/atom = 0.458312
Neighbor list builds = 10
Dangerous builds = 0
+Total wall time: 0:00:02
diff --git a/examples/USER/colvars/log.peptide-colvars b/examples/USER/colvars/log.27Nov18.peptide-colvars.g++.1
similarity index 52%
rename from examples/USER/colvars/log.peptide-colvars
rename to examples/USER/colvars/log.27Nov18.peptide-colvars.g++.1
index 6fb85fddc0..3b5203ba6f 100644
--- a/examples/USER/colvars/log.peptide-colvars
+++ b/examples/USER/colvars/log.27Nov18.peptide-colvars.g++.1
@@ -1,5 +1,4 @@
-LAMMPS (20 Mar 2014-ICMS)
-WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100)
+LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Solvated 5-mer peptide
@@ -15,7 +14,7 @@ kspace_style pppm 0.0001
read_data data.peptide
orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
- 1 by 1 by 2 MPI processor grid
+ 1 by 1 by 1 MPI processor grid
reading atoms ...
2004 atoms
reading velocities ...
@@ -78,134 +77,179 @@ thermo 10
run 100
PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
G vector (1/distance) = 0.268725
grid = 15 15 15
stencil order = 5
estimated absolute RMS force accuracy = 0.0228209
estimated relative force accuracy = 6.87243e-05
using double precision FFTs
- 3d grid and FFT values/proc = 6776 1800
+ 3d grid and FFT values/proc = 10648 3375
+Neighbor list info ...
+ update every 1 steps, delay 5 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 12
+ ghost atom cutoff = 12
+ binsize = 6, bins = 5 5 5
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/charmm/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
colvars: Creating proxy instance
colvars: ----------------------------------------------------------------------
-colvars: Initializing the collective variables module, version 2013-10-22.
-colvars: # indexFile = "" [default]
-colvars: # analysis = off [default]
+colvars: Initializing the collective variables module, version 2018-11-16.
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars: http://dx.doi.org/10.1080/00268976.2013.813594
+colvars: in any publication based on this calculation.
+colvars: SMP parallelism is available.
+colvars: Using LAMMPS interface, version 2018-08-29.
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration from file "peptide.colvars":
+colvars: # smp = on [default]
colvars: # colvarsTrajFrequency = 1
colvars: # colvarsRestartFrequency = 1000
-colvars: # colvarsTrajAppend = off [default]
-colvars: The restart output state file will be "rest.colvars.state".
-colvars: The final output state file will be "out.colvars.state".
-colvars: Writing to colvar trajectory file "out.colvars.traj".
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
colvars: ----------------------------------------------------------------------
colvars: Initializing a new collective variable.
-colvars: # name = one
+colvars: # name = "one"
colvars: Initializing a new "distance" component.
+colvars: # name = "" [default]
colvars: # componentCoeff = 1 [default]
colvars: # componentExp = 1 [default]
colvars: # period = 0 [default]
colvars: # wrapAround = 0 [default]
colvars: # forceNoPBC = off [default]
-colvars: # oneSiteSystemForce = off [default]
+colvars: # scalable = on [default]
colvars: Initializing atom group "group1".
+colvars: # name = "" [default]
+colvars: # centerReference = off [default]
+colvars: # rotateReference = off [default]
+colvars: # atomsOfGroup = "" [default]
colvars: # indexGroup = "" [default]
colvars: # psfSegID = [default]
colvars: # atomsFile = "" [default]
colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
colvars: # enableForces = on [default]
-colvars: # disableForces = off [default]
-colvars: # centerReference = off [default]
-colvars: # rotateReference = off [default]
colvars: # enableFitGradients = on [default]
-colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 0.
+colvars: # printAtomIDs = off [default]
+colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0.
colvars: Initializing atom group "group2".
+colvars: # name = "" [default]
+colvars: # centerReference = off [default]
+colvars: # rotateReference = off [default]
+colvars: # atomsOfGroup = "" [default]
colvars: # indexGroup = "" [default]
colvars: # psfSegID = [default]
colvars: # atomsFile = "" [default]
colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
colvars: # enableForces = on [default]
-colvars: # disableForces = off [default]
-colvars: # centerReference = off [default]
-colvars: # rotateReference = off [default]
colvars: # enableFitGradients = on [default]
-colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 0.
+colvars: # printAtomIDs = off [default]
+colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0.
+colvars: # oneSiteSystemForce = off [default]
+colvars: # oneSiteTotalForce = off [default]
colvars: All components initialized.
+colvars: # timeStepFactor = 1 [default]
colvars: # width = 1 [default]
colvars: # lowerBoundary = 0 [default]
-colvars: # lowerWallConstant = 0 [default]
colvars: # upperBoundary = 0 [default]
-colvars: # upperWallConstant = 0 [default]
colvars: # expandBoundaries = off [default]
colvars: # extendedLagrangian = off [default]
colvars: # outputValue = on [default]
colvars: # outputVelocity = off [default]
-colvars: # outputSystemForce = off [default]
+colvars: # outputTotalForce = off [default]
colvars: # outputAppliedForce = off [default]
+colvars: # subtractAppliedForce = off [default]
+colvars: # runAve = off [default]
+colvars: # corrFunc = off [default]
colvars: ----------------------------------------------------------------------
colvars: Initializing a new collective variable.
-colvars: # name = two
+colvars: # name = "two"
colvars: Initializing a new "distance" component.
+colvars: # name = "" [default]
colvars: # componentCoeff = 1 [default]
colvars: # componentExp = 1 [default]
colvars: # period = 0 [default]
colvars: # wrapAround = 0 [default]
colvars: # forceNoPBC = off [default]
-colvars: # oneSiteSystemForce = off [default]
+colvars: # scalable = on [default]
colvars: Initializing atom group "group1".
+colvars: # name = "" [default]
+colvars: # centerReference = off [default]
+colvars: # rotateReference = off [default]
+colvars: # atomsOfGroup = "" [default]
colvars: # indexGroup = "" [default]
colvars: # psfSegID = [default]
colvars: # atomsFile = "" [default]
colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
colvars: # enableForces = on [default]
-colvars: # disableForces = off [default]
-colvars: # centerReference = off [default]
-colvars: # rotateReference = off [default]
colvars: # enableFitGradients = on [default]
-colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 0.
+colvars: # printAtomIDs = off [default]
+colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0.
colvars: Initializing atom group "group2".
+colvars: # name = "" [default]
+colvars: # centerReference = off [default]
+colvars: # rotateReference = off [default]
+colvars: # atomsOfGroup = "" [default]
colvars: # indexGroup = "" [default]
colvars: # psfSegID = [default]
colvars: # atomsFile = "" [default]
colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
colvars: # enableForces = on [default]
-colvars: # disableForces = off [default]
-colvars: # centerReference = off [default]
-colvars: # rotateReference = off [default]
colvars: # enableFitGradients = on [default]
-colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 0.
+colvars: # printAtomIDs = off [default]
+colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0.
+colvars: # oneSiteSystemForce = off [default]
+colvars: # oneSiteTotalForce = off [default]
colvars: All components initialized.
+colvars: # timeStepFactor = 1 [default]
colvars: # width = 1 [default]
colvars: # lowerBoundary = 0 [default]
-colvars: # lowerWallConstant = 0 [default]
colvars: # upperBoundary = 0 [default]
-colvars: # upperWallConstant = 0 [default]
colvars: # expandBoundaries = off [default]
colvars: # extendedLagrangian = off [default]
colvars: # outputValue = on [default]
colvars: # outputVelocity = off [default]
-colvars: # outputSystemForce = off [default]
+colvars: # outputTotalForce = off [default]
colvars: # outputAppliedForce = off [default]
+colvars: # subtractAppliedForce = off [default]
+colvars: # runAve = off [default]
+colvars: # corrFunc = off [default]
colvars: ----------------------------------------------------------------------
colvars: Collective variables initialized, 2 in total.
colvars: ----------------------------------------------------------------------
colvars: Initializing a new "harmonic" instance.
-colvars: # name = h_pot
+colvars: # name = "h_pot"
colvars: # colvars = { one, two }
colvars: # outputEnergy = off [default]
-colvars: # forceConstant = 100
+colvars: # timeStepFactor = 1 [default]
+colvars: # writeTISamples = off [default]
+colvars: # writeTIPMF = off [default]
colvars: # centers = { 10, 10 }
colvars: # targetCenters = { 10, 10 } [default]
-colvars: # targetForceConstant = 0 [default]
colvars: # outputCenters = off [default]
-colvars: # outputAccumulatedWork = off [default]
+colvars: # forceConstant = 100
+colvars: # targetForceConstant = -1 [default]
colvars: ----------------------------------------------------------------------
colvars: Collective variables biases initialized, 1 in total.
colvars: ----------------------------------------------------------------------
-colvars: Collective variables module initialized.
+colvars: Collective variables module (re)initialized.
colvars: ----------------------------------------------------------------------
+colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 4.
+colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 1.
+colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 4.
+colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 1.
+colvars: The restart output state file will be "rest.colvars.state".
+colvars: The final output state file will be "out.colvars.state".
+colvars: Writing to colvar trajectory file "out.colvars.traj".
colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035.
colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011.
colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035.
colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011.
+colvars: Performing analysis.
SHAKE stats (type/ave/delta) on step 0
4 1.111 1.44264e-05
6 0.996998 7.26967e-06
@@ -215,51 +259,52 @@ SHAKE stats (type/ave/delta) on step 0
14 0.96 0
18 0.957206 4.37979e-05
31 104.519 0.00396029
-Memory usage per processor = 10.4104 Mbytes
-Step Temp TotEng PotEng KinEng E_pair E_bond 2
+Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes
+Step Temp TotEng PotEng KinEng E_pair E_bond f_2
0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604
- 10 305.06198 -5058.89 -6286.1848 1227.2948 -6413.0968 58.849896 103.38344
- 20 311.00591 -4999.0544 -6250.2623 1251.2079 -6417.0983 47.695275 36.699706
- 30 314.22398 -4993.6951 -6257.8496 1264.1545 -6421.9641 35.344161 10.563914
- 40 297.87525 -5020.8339 -6219.2158 1198.3819 -6389.8501 27.7232 3.8354396
- 50 304.02085 -5056.2539 -6279.3602 1223.1063 -6456.818 55.459511 0.20679816
- 60 285.92595 -5104.0436 -6254.3523 1150.3087 -6435.5793 32.767289 0.69356527
- 70 277.83498 -5163.9751 -6281.733 1117.7579 -6447.7013 39.62715 11.433633
- 80 267.51476 -5206.4041 -6282.6428 1076.2386 -6456.6352 31.611841 6.3553235
- 90 278.15512 -5245.383 -6364.4288 1119.0458 -6499.8036 28.849902 0.36938817
+ 10 305.06149 -5058.8972 -6286.1901 1227.2929 -6413.1021 58.8499 103.38345
+ 20 311.00516 -4999.0612 -6250.266 1251.2048 -6417.1021 47.695297 36.699695
+ 30 314.22337 -4993.7012 -6257.8532 1264.152 -6421.9679 35.344144 10.563933
+ 40 297.87491 -5020.8378 -6219.2184 1198.3805 -6389.8528 27.723133 3.8354517
+ 50 304.02071 -5056.2576 -6279.3633 1223.1057 -6456.8214 55.459505 0.20678217
+ 60 285.92576 -5104.0461 -6254.354 1150.3079 -6435.5814 32.767229 0.69352945
+ 70 277.83519 -5163.9758 -6281.7345 1117.7587 -6447.7033 39.627168 11.433603
+ 80 267.51495 -5206.4046 -6282.644 1076.2394 -6456.6369 31.611883 6.3554178
+ 90 278.15579 -5245.3824 -6364.431 1119.0485 -6499.8063 28.849773 0.36941576
SHAKE stats (type/ave/delta) on step 100
- 4 1.11098 8.97185e-05
- 6 0.996996 1.00569e-05
- 8 1.08 6.02346e-06
- 10 1.111 1.84257e-05
- 12 1.08 7.27136e-06
+ 4 1.11098 8.97155e-05
+ 6 0.996996 1.00568e-05
+ 8 1.08 6.02345e-06
+ 10 1.111 1.84253e-05
+ 12 1.08 7.2713e-06
14 0.959996 0
- 18 0.957198 3.36078e-05
- 31 104.52 0.00306008
- 100 260.10505 -5292.689 -6339.1177 1046.4286 -6471.6693 25.361881 0.21986866
+ 18 0.957198 3.36079e-05
+ 31 104.52 0.0030599
+ 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323
+colvars: Saving collective variables state to "out.colvars.state".
+Loop time of 2.17304 on 1 procs for 100 steps with 2004 atoms
-Loop time of 1.04673 on 2 procs for 100 steps with 2004 atoms
-99.3% CPU use with 2 MPI tasks x 1 OpenMP threads
-Performance: 16.509 ns/day 1.454 hours/ns 95.536 timesteps/s
+Performance: 7.952 ns/day, 3.018 hours/ns, 46.018 timesteps/s
+98.9% CPU use with 1 MPI tasks x 1 OpenMP threads
-MPI task timings breakdown:
+MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.76537 | 0.76832 | 0.77127 | 0.3 | 73.40
-Bond | 0.0024452 | 0.0025067 | 0.0025682 | 0.1 | 0.24
-Kspace | 0.088877 | 0.092861 | 0.096845 | 1.3 | 8.87
-Neigh | 0.13657 | 0.13657 | 0.13658 | 0.0 | 13.05
-Comm | 0.0172 | 0.018169 | 0.019137 | 0.7 | 1.74
-Output | 0.0002296 | 0.00031686 | 0.00040412 | 0.5 | 0.03
-Modify | 0.025518 | 0.025554 | 0.025591 | 0.0 | 2.44
-Other | | 0.002431 | | | 0.23
+Pair | 1.5817 | 1.5817 | 1.5817 | 0.0 | 72.79
+Bond | 0.0031469 | 0.0031469 | 0.0031469 | 0.0 | 0.14
+Kspace | 0.17366 | 0.17366 | 0.17366 | 0.0 | 7.99
+Neigh | 0.37354 | 0.37354 | 0.37354 | 0.0 | 17.19
+Comm | 0.013652 | 0.013652 | 0.013652 | 0.0 | 0.63
+Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01
+Modify | 0.025484 | 0.025484 | 0.025484 | 0.0 | 1.17
+Other | | 0.001615 | | | 0.07
-Nlocal: 1002 ave 1013 max 991 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost: 8629.5 ave 8641 max 8618 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs: 354118 ave 356534 max 351703 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
+Nlocal: 2004 ave 2004 max 2004 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 11124 ave 11124 max 11124 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 708237 ave 708237 max 708237 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 708237
Ave neighs/atom = 353.412
@@ -269,279 +314,316 @@ Dangerous builds = 2
run 100
PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
G vector (1/distance) = 0.268725
grid = 15 15 15
stencil order = 5
estimated absolute RMS force accuracy = 0.0228209
estimated relative force accuracy = 6.87243e-05
using double precision FFTs
- 3d grid and FFT values/proc = 6776 1800
+ 3d grid and FFT values/proc = 10648 3375
colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035.
colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011.
colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035.
colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011.
SHAKE stats (type/ave/delta) on step 100
- 4 1.11098 8.97185e-05
- 6 0.996996 1.00569e-05
- 8 1.08 6.02346e-06
- 10 1.111 1.84257e-05
- 12 1.08 7.27136e-06
+ 4 1.11098 8.97155e-05
+ 6 0.996996 1.00568e-05
+ 8 1.08 6.02345e-06
+ 10 1.111 1.84253e-05
+ 12 1.08 7.2713e-06
14 0.959996 0
- 18 0.957198 3.36078e-05
- 31 104.52 0.00306008
-Memory usage per processor = 10.4104 Mbytes
-Step Temp TotEng PotEng KinEng E_pair E_bond 2
- 100 260.10505 -5292.689 -6339.1177 1046.4286 -6471.6693 25.361881 0.21986866
- 110 266.26279 -5341.2085 -6412.4103 1071.2018 -6552.7566 33.572973 1.9229795
- 120 262.66439 -5386.2495 -6442.9746 1056.7251 -6587.5499 29.859549 2.712489
- 130 252.83437 -5422.5446 -6439.7226 1017.1779 -6580.4751 25.979056 1.2031649
- 140 253.85101 -5452.1904 -6473.4584 1021.268 -6609.4883 26.071526 0.30586448
- 150 261.31821 -5490.4808 -6541.7901 1051.3093 -6646.615 16.258546 6.904992
- 160 255.73714 -5521.6048 -6550.4609 1028.8561 -6658.1531 19.717543 12.339834
- 170 253.42881 -5540.0985 -6559.668 1019.5695 -6656.6862 23.293616 10.289885
- 180 248.51049 -5550.3254 -6550.1079 999.78252 -6661.4178 26.200082 3.4339077
- 190 250.80375 -5555.2616 -6564.2702 1009.0086 -6666.1496 25.536628 3.3495235
+ 18 0.957198 3.36079e-05
+ 31 104.52 0.0030599
+Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes
+Step Temp TotEng PotEng KinEng E_pair E_bond f_2
+ 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323
+ 110 266.26438 -5341.1991 -6412.4073 1071.2082 -6552.7551 33.573173 1.9229657
+ 120 262.66604 -5386.2387 -6442.9704 1056.7317 -6587.5483 29.859587 2.7124812
+ 130 252.83379 -5422.5401 -6439.7157 1017.1756 -6580.4703 25.979343 1.2031592
+ 140 253.85111 -5452.1838 -6473.4522 1021.2684 -6609.4826 26.071651 0.30585517
+ 150 261.31816 -5490.4727 -6541.7817 1051.3091 -6646.6076 16.258823 6.9051008
+ 160 255.7352 -5521.5941 -6550.4424 1028.8483 -6658.1373 19.717399 12.339679
+ 170 253.42527 -5540.0942 -6559.6494 1019.5552 -6656.6678 23.293812 10.290217
+ 180 248.51161 -5550.3253 -6550.1124 999.78705 -6661.4235 26.200127 3.4336038
+ 190 250.80862 -5555.2554 -6564.2836 1009.0282 -6666.164 25.53634 3.3494288
SHAKE stats (type/ave/delta) on step 200
- 4 1.111 1.81287e-06
- 6 0.997 7.79626e-07
- 8 1.08 1.08933e-06
- 10 1.111 2.96498e-07
- 12 1.08 4.69169e-07
+ 4 1.111 1.81266e-06
+ 6 0.997 7.79424e-07
+ 8 1.08 1.08903e-06
+ 10 1.111 2.96503e-07
+ 12 1.08 4.69038e-07
14 0.960001 0
- 18 0.957201 3.76617e-06
- 31 104.52 0.000411076
- 200 251.50646 -5557.4204 -6569.256 1011.8356 -6674.0889 24.805155 7.13891
+ 18 0.957201 3.76471e-06
+ 31 104.52 0.000411055
+ 200 251.50475 -5557.4251 -6569.2538 1011.8287 -6674.0845 24.804906 7.1387574
+colvars: Saving collective variables state to "out.colvars.state".
+Loop time of 2.03298 on 1 procs for 100 steps with 2004 atoms
-Loop time of 1.00434 on 2 procs for 100 steps with 2004 atoms
-99.1% CPU use with 2 MPI tasks x 1 OpenMP threads
-Performance: 17.205 ns/day 1.395 hours/ns 99.568 timesteps/s
+Performance: 8.500 ns/day, 2.824 hours/ns, 49.189 timesteps/s
+98.9% CPU use with 1 MPI tasks x 1 OpenMP threads
-MPI task timings breakdown:
+MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.78001 | 0.78091 | 0.78181 | 0.1 | 77.75
-Bond | 0.0025158 | 0.0025688 | 0.0026219 | 0.1 | 0.26
-Kspace | 0.093375 | 0.094821 | 0.096266 | 0.5 | 9.44
-Neigh | 0.080238 | 0.08025 | 0.080261 | 0.0 | 7.99
-Comm | 0.01671 | 0.017204 | 0.017699 | 0.4 | 1.71
-Output | 0.0002296 | 0.00031531 | 0.00040102 | 0.5 | 0.03
-Modify | 0.025788 | 0.025804 | 0.02582 | 0.0 | 2.57
-Other | | 0.002469 | | | 0.25
+Pair | 1.5975 | 1.5975 | 1.5975 | 0.0 | 78.58
+Bond | 0.0033164 | 0.0033164 | 0.0033164 | 0.0 | 0.16
+Kspace | 0.17349 | 0.17349 | 0.17349 | 0.0 | 8.53
+Neigh | 0.21971 | 0.21971 | 0.21971 | 0.0 | 10.81
+Comm | 0.012045 | 0.012045 | 0.012045 | 0.0 | 0.59
+Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01
+Modify | 0.025034 | 0.025034 | 0.025034 | 0.0 | 1.23
+Other | | 0.001596 | | | 0.08
-Nlocal: 1002 ave 1014 max 990 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost: 8654 ave 8667 max 8641 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs: 354044 ave 355332 max 352756 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
+Nlocal: 2004 ave 2004 max 2004 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 11159 ave 11159 max 11159 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 708083 ave 708083 max 708083 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
-Total # of neighbors = 708088
-Ave neighs/atom = 353.337
+Total # of neighbors = 708083
+Ave neighs/atom = 353.335
Ave special neighs/atom = 2.34032
Neighbor list builds = 7
Dangerous builds = 0
fix 2 all colvars peptide.colvars input out.colvars.state output out2
-colvars: Saving collective variables state to "out.colvars.state".
+colvars: Resetting the Collective Variables module.
run 100
PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
G vector (1/distance) = 0.268725
grid = 15 15 15
stencil order = 5
estimated absolute RMS force accuracy = 0.0228209
estimated relative force accuracy = 6.87243e-05
using double precision FFTs
- 3d grid and FFT values/proc = 6776 1800
+ 3d grid and FFT values/proc = 10648 3375
colvars: Creating proxy instance
colvars: ----------------------------------------------------------------------
-colvars: Initializing the collective variables module, version 2013-10-22.
-colvars: # indexFile = "" [default]
-colvars: # analysis = off [default]
+colvars: Initializing the collective variables module, version 2018-11-16.
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars: http://dx.doi.org/10.1080/00268976.2013.813594
+colvars: in any publication based on this calculation.
+colvars: SMP parallelism is available.
+colvars: Using LAMMPS interface, version 2018-08-29.
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration from file "peptide.colvars":
+colvars: # smp = on [default]
colvars: # colvarsTrajFrequency = 1
colvars: # colvarsRestartFrequency = 1000
-colvars: # colvarsTrajAppend = off [default]
-colvars: The restart output state file will be "rest.colvars.state".
-colvars: The final output state file will be "out2.colvars.state".
-colvars: Writing to colvar trajectory file "out2.colvars.traj".
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
colvars: ----------------------------------------------------------------------
colvars: Initializing a new collective variable.
-colvars: # name = one
+colvars: # name = "one"
colvars: Initializing a new "distance" component.
+colvars: # name = "" [default]
colvars: # componentCoeff = 1 [default]
colvars: # componentExp = 1 [default]
colvars: # period = 0 [default]
colvars: # wrapAround = 0 [default]
colvars: # forceNoPBC = off [default]
-colvars: # oneSiteSystemForce = off [default]
+colvars: # scalable = on [default]
colvars: Initializing atom group "group1".
+colvars: # name = "" [default]
+colvars: # centerReference = off [default]
+colvars: # rotateReference = off [default]
+colvars: # atomsOfGroup = "" [default]
colvars: # indexGroup = "" [default]
colvars: # psfSegID = [default]
colvars: # atomsFile = "" [default]
colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
colvars: # enableForces = on [default]
-colvars: # disableForces = off [default]
-colvars: # centerReference = off [default]
-colvars: # rotateReference = off [default]
colvars: # enableFitGradients = on [default]
-colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 0.
+colvars: # printAtomIDs = off [default]
+colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0.
colvars: Initializing atom group "group2".
+colvars: # name = "" [default]
+colvars: # centerReference = off [default]
+colvars: # rotateReference = off [default]
+colvars: # atomsOfGroup = "" [default]
colvars: # indexGroup = "" [default]
colvars: # psfSegID = [default]
colvars: # atomsFile = "" [default]
colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
colvars: # enableForces = on [default]
-colvars: # disableForces = off [default]
-colvars: # centerReference = off [default]
-colvars: # rotateReference = off [default]
colvars: # enableFitGradients = on [default]
-colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 0.
+colvars: # printAtomIDs = off [default]
+colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0.
+colvars: # oneSiteSystemForce = off [default]
+colvars: # oneSiteTotalForce = off [default]
colvars: All components initialized.
+colvars: # timeStepFactor = 1 [default]
colvars: # width = 1 [default]
colvars: # lowerBoundary = 0 [default]
-colvars: # lowerWallConstant = 0 [default]
colvars: # upperBoundary = 0 [default]
-colvars: # upperWallConstant = 0 [default]
colvars: # expandBoundaries = off [default]
colvars: # extendedLagrangian = off [default]
colvars: # outputValue = on [default]
colvars: # outputVelocity = off [default]
-colvars: # outputSystemForce = off [default]
+colvars: # outputTotalForce = off [default]
colvars: # outputAppliedForce = off [default]
+colvars: # subtractAppliedForce = off [default]
+colvars: # runAve = off [default]
+colvars: # corrFunc = off [default]
colvars: ----------------------------------------------------------------------
colvars: Initializing a new collective variable.
-colvars: # name = two
+colvars: # name = "two"
colvars: Initializing a new "distance" component.
+colvars: # name = "" [default]
colvars: # componentCoeff = 1 [default]
colvars: # componentExp = 1 [default]
colvars: # period = 0 [default]
colvars: # wrapAround = 0 [default]
colvars: # forceNoPBC = off [default]
-colvars: # oneSiteSystemForce = off [default]
+colvars: # scalable = on [default]
colvars: Initializing atom group "group1".
+colvars: # name = "" [default]
+colvars: # centerReference = off [default]
+colvars: # rotateReference = off [default]
+colvars: # atomsOfGroup = "" [default]
colvars: # indexGroup = "" [default]
colvars: # psfSegID = [default]
colvars: # atomsFile = "" [default]
colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
colvars: # enableForces = on [default]
-colvars: # disableForces = off [default]
-colvars: # centerReference = off [default]
-colvars: # rotateReference = off [default]
colvars: # enableFitGradients = on [default]
-colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 0.
+colvars: # printAtomIDs = off [default]
+colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0.
colvars: Initializing atom group "group2".
+colvars: # name = "" [default]
+colvars: # centerReference = off [default]
+colvars: # rotateReference = off [default]
+colvars: # atomsOfGroup = "" [default]
colvars: # indexGroup = "" [default]
colvars: # psfSegID = [default]
colvars: # atomsFile = "" [default]
colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
colvars: # enableForces = on [default]
-colvars: # disableForces = off [default]
-colvars: # centerReference = off [default]
-colvars: # rotateReference = off [default]
colvars: # enableFitGradients = on [default]
-colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 0.
+colvars: # printAtomIDs = off [default]
+colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0.
+colvars: # oneSiteSystemForce = off [default]
+colvars: # oneSiteTotalForce = off [default]
colvars: All components initialized.
+colvars: # timeStepFactor = 1 [default]
colvars: # width = 1 [default]
colvars: # lowerBoundary = 0 [default]
-colvars: # lowerWallConstant = 0 [default]
colvars: # upperBoundary = 0 [default]
-colvars: # upperWallConstant = 0 [default]
colvars: # expandBoundaries = off [default]
colvars: # extendedLagrangian = off [default]
colvars: # outputValue = on [default]
colvars: # outputVelocity = off [default]
-colvars: # outputSystemForce = off [default]
+colvars: # outputTotalForce = off [default]
colvars: # outputAppliedForce = off [default]
+colvars: # subtractAppliedForce = off [default]
+colvars: # runAve = off [default]
+colvars: # corrFunc = off [default]
colvars: ----------------------------------------------------------------------
colvars: Collective variables initialized, 2 in total.
colvars: ----------------------------------------------------------------------
colvars: Initializing a new "harmonic" instance.
-colvars: # name = h_pot
+colvars: # name = "h_pot"
colvars: # colvars = { one, two }
colvars: # outputEnergy = off [default]
-colvars: # forceConstant = 100
+colvars: # timeStepFactor = 1 [default]
+colvars: # writeTISamples = off [default]
+colvars: # writeTIPMF = off [default]
colvars: # centers = { 10, 10 }
colvars: # targetCenters = { 10, 10 } [default]
-colvars: # targetForceConstant = 0 [default]
colvars: # outputCenters = off [default]
-colvars: # outputAccumulatedWork = off [default]
+colvars: # forceConstant = 100
+colvars: # targetForceConstant = -1 [default]
colvars: ----------------------------------------------------------------------
colvars: Collective variables biases initialized, 1 in total.
colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 4.
+colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 1.
+colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 4.
+colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 1.
+colvars: ----------------------------------------------------------------------
colvars: Restarting from file "out.colvars.state".
colvars: Restarting collective variable "one" from value: 10.0128
colvars: Restarting collective variable "two" from value: 9.62236
-colvars: Restarting harmonic bias "h_pot".
colvars: ----------------------------------------------------------------------
-colvars: Collective variables module initialized.
-colvars: ----------------------------------------------------------------------
-colvars: Initializing step number as firstTimestep.
+colvars: The restart output state file will be "rest.colvars.state".
+colvars: The final output state file will be "out2.colvars.state".
+colvars: Writing to colvar trajectory file "out2.colvars.traj".
+colvars: Setting initial step number from LAMMPS: 200
colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035.
colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011.
colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035.
colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011.
+colvars: Performing analysis.
SHAKE stats (type/ave/delta) on step 200
- 4 1.111 1.81287e-06
- 6 0.997 7.79626e-07
- 8 1.08 1.08933e-06
- 10 1.111 2.96498e-07
- 12 1.08 4.69169e-07
+ 4 1.111 1.81266e-06
+ 6 0.997 7.79424e-07
+ 8 1.08 1.08903e-06
+ 10 1.111 2.96503e-07
+ 12 1.08 4.69038e-07
14 0.960001 0
- 18 0.957201 3.76617e-06
- 31 104.52 0.000411076
-Memory usage per processor = 10.4104 Mbytes
-Step Temp TotEng PotEng KinEng E_pair E_bond 2
- 200 251.50646 -5557.4204 -6569.256 1011.8356 -6674.0889 24.805155 7.13891
- 210 253.15173 -5538.5647 -6557.0194 1018.4547 -6672.044 37.671405 0.61299805
- 220 245.19832 -5522.5253 -6508.9826 986.45735 -6628.2043 36.656213 0.04862311
- 230 258.65093 -5495.7204 -6536.2989 1040.5785 -6658.0891 34.855426 0.22044707
- 240 260.80348 -5469.8527 -6519.0912 1049.2385 -6624.1806 31.576284 3.7570152
- 250 269.06517 -5438.3941 -6520.8701 1082.4761 -6616.3835 25.443998 8.6642401
- 260 266.10873 -5397.3229 -6467.905 1070.582 -6580.6583 26.873845 8.3331291
- 270 272.81399 -5350.8435 -6448.4015 1097.5579 -6563.7941 23.11303 10.972811
- 280 279.52614 -5307.9857 -6432.5473 1124.5616 -6557.7474 33.640052 8.5474491
- 290 286.8015 -5260.87 -6414.7011 1153.8311 -6515.4961 28.571844 5.9093384
+ 18 0.957201 3.76471e-06
+ 31 104.52 0.000411055
+Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes
+Step Temp TotEng PotEng KinEng E_pair E_bond f_2
+ 200 251.50475 -5557.4251 -6569.2538 1011.8287 -6674.0845 24.804906 7.1387574
+ 210 253.15303 -5538.5615 -6557.0215 1018.46 -6672.0498 37.67662 0.61219496
+ 220 245.19621 -5522.519 -6508.9679 986.44888 -6628.1899 36.657688 0.04864338
+ 230 258.69884 -5495.7275 -6536.4988 1040.7713 -6658.2885 34.857911 0.22092547
+ 240 260.79635 -5469.8678 -6519.0776 1049.2098 -6624.1801 31.576951 3.7574816
+ 250 269.07527 -5438.3946 -6520.9114 1082.5167 -6616.4383 25.447674 8.6600014
+ 260 266.01049 -5397.3485 -6467.5353 1070.1868 -6580.2897 26.871917 8.3323097
+ 270 272.81313 -5350.882 -6448.4365 1097.5545 -6563.8231 23.114195 10.973131
+ 280 279.42263 -5307.9798 -6432.125 1124.1452 -6557.3367 33.644027 8.5490492
+ 290 286.85172 -5260.841 -6414.8741 1154.0331 -6515.6798 28.574838 5.9100133
SHAKE stats (type/ave/delta) on step 300
- 4 1.111 1.79747e-05
- 6 0.997005 1.02624e-05
- 8 1.08 1.84986e-05
- 10 1.111 9.9852e-06
- 12 1.08 8.8315e-06
+ 4 1.111 1.79792e-05
+ 6 0.997005 1.02512e-05
+ 8 1.08 1.85102e-05
+ 10 1.111 9.98839e-06
+ 12 1.08 8.84111e-06
14 0.960008 0
- 18 0.957203 1.84856e-05
- 31 104.52 0.00169095
- 300 291.51723 -5216.3366 -6389.1396 1172.803 -6503.1168 27.877108 2.2481775
+ 18 0.957203 1.8445e-05
+ 31 104.52 0.00168383
+ 300 291.52798 -5216.288 -6389.1341 1172.8462 -6503.1276 27.889154 2.2482459
+colvars: Saving collective variables state to "out2.colvars.state".
+Loop time of 2.07171 on 1 procs for 100 steps with 2004 atoms
-Loop time of 1.0092 on 2 procs for 100 steps with 2004 atoms
-99.1% CPU use with 2 MPI tasks x 1 OpenMP threads
-Performance: 17.123 ns/day 1.402 hours/ns 99.089 timesteps/s
+Performance: 8.341 ns/day, 2.877 hours/ns, 48.269 timesteps/s
+98.9% CPU use with 1 MPI tasks x 1 OpenMP threads
-MPI task timings breakdown:
+MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.77015 | 0.77511 | 0.78007 | 0.6 | 76.80
-Bond | 0.0022984 | 0.0024998 | 0.0027013 | 0.4 | 0.25
-Kspace | 0.088884 | 0.093076 | 0.097267 | 1.4 | 9.22
-Neigh | 0.092871 | 0.092888 | 0.092905 | 0.0 | 9.20
-Comm | 0.016476 | 0.017 | 0.017524 | 0.4 | 1.68
-Output | 0.00022602 | 0.00031459 | 0.00040317 | 0.5 | 0.03
-Modify | 0.025814 | 0.025818 | 0.025823 | 0.0 | 2.56
-Other | | 0.002488 | | | 0.25
+Pair | 1.6047 | 1.6047 | 1.6047 | 0.0 | 77.46
+Bond | 0.0031033 | 0.0031033 | 0.0031033 | 0.0 | 0.15
+Kspace | 0.17325 | 0.17325 | 0.17325 | 0.0 | 8.36
+Neigh | 0.25117 | 0.25117 | 0.25117 | 0.0 | 12.12
+Comm | 0.012173 | 0.012173 | 0.012173 | 0.0 | 0.59
+Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01
+Modify | 0.025317 | 0.025317 | 0.025317 | 0.0 | 1.22
+Other | | 0.001731 | | | 0.08
-Nlocal: 1002 ave 1024 max 980 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost: 8717.5 ave 8755 max 8680 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs: 354073 ave 358151 max 349995 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
+Nlocal: 2004 ave 2004 max 2004 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 11296 ave 11296 max 11296 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 708152 ave 708152 max 708152 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
-Total # of neighbors = 708146
-Ave neighs/atom = 353.366
+Total # of neighbors = 708152
+Ave neighs/atom = 353.369
Ave special neighs/atom = 2.34032
Neighbor list builds = 8
Dangerous builds = 0
-colvars: Saving collective variables state to "out2.colvars.state".
+colvars: Resetting the Collective Variables module.
Please see the log.cite file for references relevant to this simulation
+Total wall time: 0:00:06
diff --git a/examples/USER/colvars/log.27Nov18.peptide-colvars.g++.4 b/examples/USER/colvars/log.27Nov18.peptide-colvars.g++.4
new file mode 100644
index 0000000000..586ebbc5c5
--- /dev/null
+++ b/examples/USER/colvars/log.27Nov18.peptide-colvars.g++.4
@@ -0,0 +1,629 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+# Solvated 5-mer peptide
+
+units real
+atom_style full
+
+pair_style lj/charmm/coul/long 8.0 10.0 10.0
+bond_style harmonic
+angle_style charmm
+dihedral_style charmm
+improper_style harmonic
+kspace_style pppm 0.0001
+
+read_data data.peptide
+ orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 2004 atoms
+ reading velocities ...
+ 2004 velocities
+ scanning bonds ...
+ 3 = max bonds/atom
+ scanning angles ...
+ 6 = max angles/atom
+ scanning dihedrals ...
+ 14 = max dihedrals/atom
+ scanning impropers ...
+ 1 = max impropers/atom
+ reading bonds ...
+ 1365 bonds
+ reading angles ...
+ 786 angles
+ reading dihedrals ...
+ 207 dihedrals
+ reading impropers ...
+ 12 impropers
+ 4 = max # of 1-2 neighbors
+ 7 = max # of 1-3 neighbors
+ 14 = max # of 1-4 neighbors
+ 18 = max # of special neighbors
+
+neighbor 2.0 bin
+neigh_modify delay 5
+
+timestep 2.0
+
+group peptide type <= 12
+84 atoms in group peptide
+group one id 2 4 5 6
+4 atoms in group one
+group two id 80 82 83 84
+4 atoms in group two
+group ref id 37
+1 atoms in group ref
+group colvar union one two ref
+9 atoms in group colvar
+
+fix 1 all nvt temp 275.0 275.0 100.0 tchain 1
+
+shell "rm -f out*.colvars.*"
+fix 2 all colvars peptide.colvars
+fix 2a ref setforce 0.0 0.0 0.0
+
+fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
+ 19 = # of size 2 clusters
+ 6 = # of size 3 clusters
+ 3 = # of size 4 clusters
+ 640 = # of frozen angles
+
+#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz
+#dump_modify 1 sort id
+
+thermo_style custom step temp etotal pe ke epair ebond f_2
+thermo 10
+
+
+run 100
+PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
+ G vector (1/distance) = 0.268725
+ grid = 15 15 15
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.0228209
+ estimated relative force accuracy = 6.87243e-05
+ using double precision FFTs
+ 3d grid and FFT values/proc = 4312 960
+Neighbor list info ...
+ update every 1 steps, delay 5 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 12
+ ghost atom cutoff = 12
+ binsize = 6, bins = 5 5 5
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/charmm/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+colvars: Creating proxy instance
+colvars: ----------------------------------------------------------------------
+colvars: Initializing the collective variables module, version 2018-11-16.
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars: http://dx.doi.org/10.1080/00268976.2013.813594
+colvars: in any publication based on this calculation.
+colvars: SMP parallelism is available.
+colvars: Using LAMMPS interface, version 2018-08-29.
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration from file "peptide.colvars":
+colvars: # smp = on [default]
+colvars: # colvarsTrajFrequency = 1
+colvars: # colvarsRestartFrequency = 1000
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Initializing a new collective variable.
+colvars: # name = "one"
+colvars: Initializing a new "distance" component.
+colvars: # name = "" [default]
+colvars: # componentCoeff = 1 [default]
+colvars: # componentExp = 1 [default]
+colvars: # period = 0 [default]
+colvars: # wrapAround = 0 [default]
+colvars: # forceNoPBC = off [default]
+colvars: # scalable = on [default]
+colvars: Initializing atom group "group1".
+colvars: # name = "" [default]
+colvars: # centerReference = off [default]
+colvars: # rotateReference = off [default]
+colvars: # atomsOfGroup = "" [default]
+colvars: # indexGroup = "" [default]
+colvars: # psfSegID = [default]
+colvars: # atomsFile = "" [default]
+colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars: # enableForces = on [default]
+colvars: # enableFitGradients = on [default]
+colvars: # printAtomIDs = off [default]
+colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0.
+colvars: Initializing atom group "group2".
+colvars: # name = "" [default]
+colvars: # centerReference = off [default]
+colvars: # rotateReference = off [default]
+colvars: # atomsOfGroup = "" [default]
+colvars: # indexGroup = "" [default]
+colvars: # psfSegID = [default]
+colvars: # atomsFile = "" [default]
+colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars: # enableForces = on [default]
+colvars: # enableFitGradients = on [default]
+colvars: # printAtomIDs = off [default]
+colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0.
+colvars: # oneSiteSystemForce = off [default]
+colvars: # oneSiteTotalForce = off [default]
+colvars: All components initialized.
+colvars: # timeStepFactor = 1 [default]
+colvars: # width = 1 [default]
+colvars: # lowerBoundary = 0 [default]
+colvars: # upperBoundary = 0 [default]
+colvars: # expandBoundaries = off [default]
+colvars: # extendedLagrangian = off [default]
+colvars: # outputValue = on [default]
+colvars: # outputVelocity = off [default]
+colvars: # outputTotalForce = off [default]
+colvars: # outputAppliedForce = off [default]
+colvars: # subtractAppliedForce = off [default]
+colvars: # runAve = off [default]
+colvars: # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Initializing a new collective variable.
+colvars: # name = "two"
+colvars: Initializing a new "distance" component.
+colvars: # name = "" [default]
+colvars: # componentCoeff = 1 [default]
+colvars: # componentExp = 1 [default]
+colvars: # period = 0 [default]
+colvars: # wrapAround = 0 [default]
+colvars: # forceNoPBC = off [default]
+colvars: # scalable = on [default]
+colvars: Initializing atom group "group1".
+colvars: # name = "" [default]
+colvars: # centerReference = off [default]
+colvars: # rotateReference = off [default]
+colvars: # atomsOfGroup = "" [default]
+colvars: # indexGroup = "" [default]
+colvars: # psfSegID = [default]
+colvars: # atomsFile = "" [default]
+colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars: # enableForces = on [default]
+colvars: # enableFitGradients = on [default]
+colvars: # printAtomIDs = off [default]
+colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0.
+colvars: Initializing atom group "group2".
+colvars: # name = "" [default]
+colvars: # centerReference = off [default]
+colvars: # rotateReference = off [default]
+colvars: # atomsOfGroup = "" [default]
+colvars: # indexGroup = "" [default]
+colvars: # psfSegID = [default]
+colvars: # atomsFile = "" [default]
+colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars: # enableForces = on [default]
+colvars: # enableFitGradients = on [default]
+colvars: # printAtomIDs = off [default]
+colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0.
+colvars: # oneSiteSystemForce = off [default]
+colvars: # oneSiteTotalForce = off [default]
+colvars: All components initialized.
+colvars: # timeStepFactor = 1 [default]
+colvars: # width = 1 [default]
+colvars: # lowerBoundary = 0 [default]
+colvars: # upperBoundary = 0 [default]
+colvars: # expandBoundaries = off [default]
+colvars: # extendedLagrangian = off [default]
+colvars: # outputValue = on [default]
+colvars: # outputVelocity = off [default]
+colvars: # outputTotalForce = off [default]
+colvars: # outputAppliedForce = off [default]
+colvars: # subtractAppliedForce = off [default]
+colvars: # runAve = off [default]
+colvars: # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 2 in total.
+colvars: ----------------------------------------------------------------------
+colvars: Initializing a new "harmonic" instance.
+colvars: # name = "h_pot"
+colvars: # colvars = { one, two }
+colvars: # outputEnergy = off [default]
+colvars: # timeStepFactor = 1 [default]
+colvars: # writeTISamples = off [default]
+colvars: # writeTIPMF = off [default]
+colvars: # centers = { 10, 10 }
+colvars: # targetCenters = { 10, 10 } [default]
+colvars: # outputCenters = off [default]
+colvars: # forceConstant = 100
+colvars: # targetForceConstant = -1 [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 4.
+colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 1.
+colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 4.
+colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 1.
+colvars: The restart output state file will be "rest.colvars.state".
+colvars: The final output state file will be "out.colvars.state".
+colvars: Writing to colvar trajectory file "out.colvars.traj".
+colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035.
+colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011.
+colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035.
+colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011.
+colvars: Performing analysis.
+SHAKE stats (type/ave/delta) on step 0
+ 4 1.111 1.44264e-05
+ 6 0.996998 7.26967e-06
+ 8 1.08 1.32536e-05
+ 10 1.111 1.22749e-05
+ 12 1.08 1.11767e-05
+ 14 0.96 0
+ 18 0.957206 4.37979e-05
+ 31 104.519 0.00396029
+Per MPI rank memory allocation (min/avg/max) = 15.65 | 15.86 | 16.05 Mbytes
+Step Temp TotEng PotEng KinEng E_pair E_bond f_2
+ 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604
+ 10 305.06149 -5058.8972 -6286.1901 1227.2929 -6413.1021 58.8499 103.38345
+ 20 311.00516 -4999.0612 -6250.266 1251.2048 -6417.1021 47.695297 36.699695
+ 30 314.22337 -4993.7012 -6257.8532 1264.152 -6421.9679 35.344144 10.563933
+ 40 297.87491 -5020.8378 -6219.2184 1198.3805 -6389.8528 27.723133 3.8354517
+ 50 304.02071 -5056.2576 -6279.3633 1223.1057 -6456.8214 55.459505 0.20678217
+ 60 285.92576 -5104.0461 -6254.354 1150.3079 -6435.5814 32.767229 0.69352945
+ 70 277.83519 -5163.9758 -6281.7345 1117.7587 -6447.7033 39.627168 11.433603
+ 80 267.51495 -5206.4046 -6282.644 1076.2394 -6456.6369 31.611883 6.3554178
+ 90 278.15579 -5245.3824 -6364.431 1119.0485 -6499.8063 28.849773 0.36941576
+SHAKE stats (type/ave/delta) on step 100
+ 4 1.11098 8.97155e-05
+ 6 0.996996 1.00568e-05
+ 8 1.08 6.02345e-06
+ 10 1.111 1.84253e-05
+ 12 1.08 7.2713e-06
+ 14 0.959996 0
+ 18 0.957198 3.36079e-05
+ 31 104.52 0.0030599
+ 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323
+colvars: Saving collective variables state to "out.colvars.state".
+Loop time of 0.614168 on 4 procs for 100 steps with 2004 atoms
+
+Performance: 28.136 ns/day, 0.853 hours/ns, 162.822 timesteps/s
+98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.40413 | 0.41468 | 0.42573 | 1.4 | 67.52
+Bond | 0.00056815 | 0.0011595 | 0.0017791 | 1.6 | 0.19
+Kspace | 0.056367 | 0.066512 | 0.076213 | 3.3 | 10.83
+Neigh | 0.095025 | 0.09507 | 0.095124 | 0.0 | 15.48
+Comm | 0.015385 | 0.015831 | 0.01623 | 0.2 | 2.58
+Output | 0.00026512 | 0.00034493 | 0.00057554 | 0.0 | 0.06
+Modify | 0.01938 | 0.019431 | 0.019474 | 0.0 | 3.16
+Other | | 0.001141 | | | 0.19
+
+Nlocal: 501 ave 513 max 489 min
+Histogram: 1 0 0 0 1 1 0 0 0 1
+Nghost: 6563.25 ave 6596 max 6519 min
+Histogram: 1 0 1 0 0 0 0 0 0 2
+Neighs: 177059 ave 181742 max 172942 min
+Histogram: 1 0 1 0 0 0 1 0 0 1
+
+Total # of neighbors = 708237
+Ave neighs/atom = 353.412
+Ave special neighs/atom = 2.34032
+Neighbor list builds = 12
+Dangerous builds = 2
+
+run 100
+PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
+ G vector (1/distance) = 0.268725
+ grid = 15 15 15
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.0228209
+ estimated relative force accuracy = 6.87243e-05
+ using double precision FFTs
+ 3d grid and FFT values/proc = 4312 960
+colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035.
+colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011.
+colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035.
+colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011.
+SHAKE stats (type/ave/delta) on step 100
+ 4 1.11098 8.97155e-05
+ 6 0.996996 1.00568e-05
+ 8 1.08 6.02345e-06
+ 10 1.111 1.84253e-05
+ 12 1.08 7.2713e-06
+ 14 0.959996 0
+ 18 0.957198 3.36079e-05
+ 31 104.52 0.0030599
+Per MPI rank memory allocation (min/avg/max) = 15.66 | 15.86 | 16.06 Mbytes
+Step Temp TotEng PotEng KinEng E_pair E_bond f_2
+ 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323
+ 110 266.26438 -5341.1991 -6412.4073 1071.2082 -6552.7551 33.573173 1.9229657
+ 120 262.66604 -5386.2387 -6442.9704 1056.7317 -6587.5483 29.859587 2.7124812
+ 130 252.83379 -5422.5401 -6439.7157 1017.1756 -6580.4703 25.979343 1.2031592
+ 140 253.85111 -5452.1838 -6473.4521 1021.2684 -6609.4826 26.071651 0.30585517
+ 150 261.31816 -5490.4726 -6541.7817 1051.3091 -6646.6075 16.258823 6.9051008
+ 160 255.7352 -5521.5941 -6550.4423 1028.8483 -6658.1373 19.717399 12.339679
+ 170 253.42527 -5540.0941 -6559.6493 1019.5552 -6656.6677 23.293812 10.290217
+ 180 248.51161 -5550.3253 -6550.1124 999.78704 -6661.4235 26.200127 3.4336037
+ 190 250.80862 -5555.2553 -6564.2834 1009.0282 -6666.1638 25.53634 3.3494287
+SHAKE stats (type/ave/delta) on step 200
+ 4 1.111 1.81266e-06
+ 6 0.997 7.79424e-07
+ 8 1.08 1.08903e-06
+ 10 1.111 2.96503e-07
+ 12 1.08 4.69038e-07
+ 14 0.960001 0
+ 18 0.957201 3.76471e-06
+ 31 104.52 0.000411055
+ 200 251.50475 -5557.4251 -6569.2539 1011.8288 -6674.0845 24.804905 7.1387572
+colvars: Saving collective variables state to "out.colvars.state".
+Loop time of 0.569733 on 4 procs for 100 steps with 2004 atoms
+
+Performance: 30.330 ns/day, 0.791 hours/ns, 175.521 timesteps/s
+98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.40512 | 0.41306 | 0.42363 | 1.3 | 72.50
+Bond | 0.00061107 | 0.001151 | 0.0017512 | 1.4 | 0.20
+Kspace | 0.054393 | 0.063988 | 0.07198 | 3.0 | 11.23
+Neigh | 0.056063 | 0.056079 | 0.05609 | 0.0 | 9.84
+Comm | 0.013584 | 0.014145 | 0.014649 | 0.3 | 2.48
+Output | 0.00026965 | 0.00042897 | 0.00090265 | 0.0 | 0.08
+Modify | 0.019253 | 0.019257 | 0.01926 | 0.0 | 3.38
+Other | | 0.001623 | | | 0.28
+
+Nlocal: 501 ave 513 max 481 min
+Histogram: 1 0 0 0 0 0 1 0 1 1
+Nghost: 6556.5 ave 6608 max 6514 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+Neighs: 177021 ave 182259 max 172089 min
+Histogram: 2 0 0 0 0 0 0 0 1 1
+
+Total # of neighbors = 708083
+Ave neighs/atom = 353.335
+Ave special neighs/atom = 2.34032
+Neighbor list builds = 7
+Dangerous builds = 0
+
+fix 2 all colvars peptide.colvars input out.colvars.state output out2
+colvars: Resetting the Collective Variables module.
+
+run 100
+PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
+ G vector (1/distance) = 0.268725
+ grid = 15 15 15
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.0228209
+ estimated relative force accuracy = 6.87243e-05
+ using double precision FFTs
+ 3d grid and FFT values/proc = 4312 960
+colvars: Creating proxy instance
+colvars: ----------------------------------------------------------------------
+colvars: Initializing the collective variables module, version 2018-11-16.
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars: http://dx.doi.org/10.1080/00268976.2013.813594
+colvars: in any publication based on this calculation.
+colvars: SMP parallelism is available.
+colvars: Using LAMMPS interface, version 2018-08-29.
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration from file "peptide.colvars":
+colvars: # smp = on [default]
+colvars: # colvarsTrajFrequency = 1
+colvars: # colvarsRestartFrequency = 1000
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Initializing a new collective variable.
+colvars: # name = "one"
+colvars: Initializing a new "distance" component.
+colvars: # name = "" [default]
+colvars: # componentCoeff = 1 [default]
+colvars: # componentExp = 1 [default]
+colvars: # period = 0 [default]
+colvars: # wrapAround = 0 [default]
+colvars: # forceNoPBC = off [default]
+colvars: # scalable = on [default]
+colvars: Initializing atom group "group1".
+colvars: # name = "" [default]
+colvars: # centerReference = off [default]
+colvars: # rotateReference = off [default]
+colvars: # atomsOfGroup = "" [default]
+colvars: # indexGroup = "" [default]
+colvars: # psfSegID = [default]
+colvars: # atomsFile = "" [default]
+colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars: # enableForces = on [default]
+colvars: # enableFitGradients = on [default]
+colvars: # printAtomIDs = off [default]
+colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0.
+colvars: Initializing atom group "group2".
+colvars: # name = "" [default]
+colvars: # centerReference = off [default]
+colvars: # rotateReference = off [default]
+colvars: # atomsOfGroup = "" [default]
+colvars: # indexGroup = "" [default]
+colvars: # psfSegID = [default]
+colvars: # atomsFile = "" [default]
+colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars: # enableForces = on [default]
+colvars: # enableFitGradients = on [default]
+colvars: # printAtomIDs = off [default]
+colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0.
+colvars: # oneSiteSystemForce = off [default]
+colvars: # oneSiteTotalForce = off [default]
+colvars: All components initialized.
+colvars: # timeStepFactor = 1 [default]
+colvars: # width = 1 [default]
+colvars: # lowerBoundary = 0 [default]
+colvars: # upperBoundary = 0 [default]
+colvars: # expandBoundaries = off [default]
+colvars: # extendedLagrangian = off [default]
+colvars: # outputValue = on [default]
+colvars: # outputVelocity = off [default]
+colvars: # outputTotalForce = off [default]
+colvars: # outputAppliedForce = off [default]
+colvars: # subtractAppliedForce = off [default]
+colvars: # runAve = off [default]
+colvars: # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Initializing a new collective variable.
+colvars: # name = "two"
+colvars: Initializing a new "distance" component.
+colvars: # name = "" [default]
+colvars: # componentCoeff = 1 [default]
+colvars: # componentExp = 1 [default]
+colvars: # period = 0 [default]
+colvars: # wrapAround = 0 [default]
+colvars: # forceNoPBC = off [default]
+colvars: # scalable = on [default]
+colvars: Initializing atom group "group1".
+colvars: # name = "" [default]
+colvars: # centerReference = off [default]
+colvars: # rotateReference = off [default]
+colvars: # atomsOfGroup = "" [default]
+colvars: # indexGroup = "" [default]
+colvars: # psfSegID = [default]
+colvars: # atomsFile = "" [default]
+colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars: # enableForces = on [default]
+colvars: # enableFitGradients = on [default]
+colvars: # printAtomIDs = off [default]
+colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0.
+colvars: Initializing atom group "group2".
+colvars: # name = "" [default]
+colvars: # centerReference = off [default]
+colvars: # rotateReference = off [default]
+colvars: # atomsOfGroup = "" [default]
+colvars: # indexGroup = "" [default]
+colvars: # psfSegID = [default]
+colvars: # atomsFile = "" [default]
+colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars: # enableForces = on [default]
+colvars: # enableFitGradients = on [default]
+colvars: # printAtomIDs = off [default]
+colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0.
+colvars: # oneSiteSystemForce = off [default]
+colvars: # oneSiteTotalForce = off [default]
+colvars: All components initialized.
+colvars: # timeStepFactor = 1 [default]
+colvars: # width = 1 [default]
+colvars: # lowerBoundary = 0 [default]
+colvars: # upperBoundary = 0 [default]
+colvars: # expandBoundaries = off [default]
+colvars: # extendedLagrangian = off [default]
+colvars: # outputValue = on [default]
+colvars: # outputVelocity = off [default]
+colvars: # outputTotalForce = off [default]
+colvars: # outputAppliedForce = off [default]
+colvars: # subtractAppliedForce = off [default]
+colvars: # runAve = off [default]
+colvars: # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 2 in total.
+colvars: ----------------------------------------------------------------------
+colvars: Initializing a new "harmonic" instance.
+colvars: # name = "h_pot"
+colvars: # colvars = { one, two }
+colvars: # outputEnergy = off [default]
+colvars: # timeStepFactor = 1 [default]
+colvars: # writeTISamples = off [default]
+colvars: # writeTIPMF = off [default]
+colvars: # centers = { 10, 10 }
+colvars: # targetCenters = { 10, 10 } [default]
+colvars: # outputCenters = off [default]
+colvars: # forceConstant = 100
+colvars: # targetForceConstant = -1 [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 4.
+colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 1.
+colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 4.
+colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 1.
+colvars: ----------------------------------------------------------------------
+colvars: Restarting from file "out.colvars.state".
+colvars: Restarting collective variable "one" from value: 10.0128
+colvars: Restarting collective variable "two" from value: 9.62236
+colvars: ----------------------------------------------------------------------
+colvars: The restart output state file will be "rest.colvars.state".
+colvars: The final output state file will be "out2.colvars.state".
+colvars: Writing to colvar trajectory file "out2.colvars.traj".
+colvars: Setting initial step number from LAMMPS: 200
+colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035.
+colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011.
+colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035.
+colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011.
+colvars: Performing analysis.
+SHAKE stats (type/ave/delta) on step 200
+ 4 1.111 1.81266e-06
+ 6 0.997 7.79424e-07
+ 8 1.08 1.08903e-06
+ 10 1.111 2.96503e-07
+ 12 1.08 4.69038e-07
+ 14 0.960001 0
+ 18 0.957201 3.76471e-06
+ 31 104.52 0.000411055
+Per MPI rank memory allocation (min/avg/max) = 15.66 | 15.86 | 16.06 Mbytes
+Step Temp TotEng PotEng KinEng E_pair E_bond f_2
+ 200 251.50475 -5557.4251 -6569.2539 1011.8288 -6674.0845 24.804905 7.1387572
+ 210 253.15304 -5538.5615 -6557.0215 1018.46 -6672.0498 37.676621 0.61219486
+ 220 245.19621 -5522.5189 -6508.9678 986.44888 -6628.1898 36.657688 0.048643368
+ 230 258.69885 -5495.7276 -6536.4989 1040.7713 -6658.2887 34.857911 0.22092541
+ 240 260.79635 -5469.8677 -6519.0775 1049.2098 -6624.18 31.576952 3.7574818
+ 250 269.07527 -5438.3947 -6520.9115 1082.5167 -6616.4384 25.447674 8.6600013
+ 260 266.0105 -5397.3486 -6467.5354 1070.1868 -6580.2898 26.871917 8.3323096
+ 270 272.81314 -5350.8819 -6448.4364 1097.5545 -6563.823 23.114195 10.973131
+ 280 279.42263 -5307.9799 -6432.125 1124.1452 -6557.3367 33.644027 8.5490488
+ 290 286.8517 -5260.8409 -6414.874 1154.0331 -6515.6797 28.574839 5.9100135
+SHAKE stats (type/ave/delta) on step 300
+ 4 1.111 1.79792e-05
+ 6 0.997005 1.02512e-05
+ 8 1.08 1.85102e-05
+ 10 1.111 9.98838e-06
+ 12 1.08 8.84113e-06
+ 14 0.960008 0
+ 18 0.957203 1.8445e-05
+ 31 104.52 0.00168382
+ 300 291.52794 -5216.2881 -6389.1342 1172.846 -6503.1276 27.889153 2.248246
+colvars: Saving collective variables state to "out2.colvars.state".
+Loop time of 0.584942 on 4 procs for 100 steps with 2004 atoms
+
+Performance: 29.541 ns/day, 0.812 hours/ns, 170.957 timesteps/s
+99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.41044 | 0.41882 | 0.42773 | 1.1 | 71.60
+Bond | 0.00056911 | 0.0011486 | 0.0018017 | 1.4 | 0.20
+Kspace | 0.056211 | 0.064277 | 0.072168 | 2.7 | 10.99
+Neigh | 0.064606 | 0.064613 | 0.064617 | 0.0 | 11.05
+Comm | 0.013311 | 0.013966 | 0.015175 | 0.6 | 2.39
+Output | 0.00027871 | 0.00051689 | 0.0012221 | 0.0 | 0.09
+Modify | 0.019776 | 0.0199 | 0.020015 | 0.1 | 3.40
+Other | | 0.001705 | | | 0.29
+
+Nlocal: 501 ave 513 max 472 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Nghost: 6612.75 ave 6681 max 6561 min
+Histogram: 1 1 0 0 0 1 0 0 0 1
+Neighs: 177038 ave 180136 max 170218 min
+Histogram: 1 0 0 0 0 0 0 1 0 2
+
+Total # of neighbors = 708152
+Ave neighs/atom = 353.369
+Ave special neighs/atom = 2.34032
+Neighbor list builds = 8
+Dangerous builds = 0
+
+colvars: Resetting the Collective Variables module.
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:01
diff --git a/examples/USER/colvars/log.peptide-colvars2 b/examples/USER/colvars/log.27Nov18.peptide-colvars2.g++.1
similarity index 56%
rename from examples/USER/colvars/log.peptide-colvars2
rename to examples/USER/colvars/log.27Nov18.peptide-colvars2.g++.1
index 9966f34a3a..8e5c990f40 100644
--- a/examples/USER/colvars/log.peptide-colvars2
+++ b/examples/USER/colvars/log.27Nov18.peptide-colvars2.g++.1
@@ -1,5 +1,4 @@
-LAMMPS (20 Mar 2014-ICMS)
-WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100)
+LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Solvated 5-mer peptide
@@ -15,7 +14,7 @@ kspace_style pppm 0.0001
read_data data.peptide
orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
- 1 by 1 by 2 MPI processor grid
+ 1 by 1 by 1 MPI processor grid
reading atoms ...
2004 atoms
reading velocities ...
@@ -77,88 +76,122 @@ thermo 10
run 100
PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
G vector (1/distance) = 0.268725
grid = 15 15 15
stencil order = 5
estimated absolute RMS force accuracy = 0.0228209
estimated relative force accuracy = 6.87243e-05
using double precision FFTs
- 3d grid and FFT values/proc = 6776 1800
+ 3d grid and FFT values/proc = 10648 3375
+Neighbor list info ...
+ update every 1 steps, delay 5 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 12
+ ghost atom cutoff = 12
+ binsize = 6, bins = 5 5 5
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/charmm/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
colvars: Creating proxy instance
colvars: ----------------------------------------------------------------------
-colvars: Initializing the collective variables module, version 2013-10-22.
-colvars: # indexFile = "" [default]
-colvars: # analysis = off [default]
+colvars: Initializing the collective variables module, version 2018-11-16.
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars: http://dx.doi.org/10.1080/00268976.2013.813594
+colvars: in any publication based on this calculation.
+colvars: SMP parallelism is available.
+colvars: Using LAMMPS interface, version 2018-08-29.
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration from file "peptide.colvars2":
+colvars: # smp = on [default]
colvars: # colvarsTrajFrequency = 1
colvars: # colvarsRestartFrequency = 1000
-colvars: # colvarsTrajAppend = off [default]
-colvars: The restart output state file will be "rest.colvars.state".
-colvars: The final output state file will be "peptide2.colvars.state".
-colvars: Writing to colvar trajectory file "peptide2.colvars.traj".
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
colvars: ----------------------------------------------------------------------
colvars: Initializing a new collective variable.
-colvars: # name = one
+colvars: # name = "one"
colvars: Initializing a new "distance" component.
+colvars: # name = "" [default]
colvars: # componentCoeff = 1 [default]
colvars: # componentExp = 1 [default]
colvars: # period = 0 [default]
colvars: # wrapAround = 0 [default]
colvars: # forceNoPBC = off [default]
-colvars: # oneSiteSystemForce = off [default]
+colvars: # scalable = on [default]
colvars: Initializing atom group "group1".
+colvars: # name = "" [default]
+colvars: # centerReference = off [default]
+colvars: # rotateReference = off [default]
+colvars: # atomsOfGroup = "" [default]
colvars: # indexGroup = "" [default]
colvars: # psfSegID = [default]
colvars: # atomsFile = "" [default]
colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
colvars: # enableForces = on [default]
-colvars: # disableForces = off [default]
-colvars: # centerReference = off [default]
-colvars: # rotateReference = off [default]
colvars: # enableFitGradients = on [default]
-colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 0.
+colvars: # printAtomIDs = off [default]
+colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0.
colvars: Initializing atom group "group2".
+colvars: # name = "" [default]
+colvars: # centerReference = off [default]
+colvars: # rotateReference = off [default]
+colvars: # atomsOfGroup = "" [default]
colvars: # indexGroup = "" [default]
colvars: # psfSegID = [default]
colvars: # atomsFile = "" [default]
colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
colvars: # enableForces = on [default]
-colvars: # disableForces = off [default]
-colvars: # centerReference = off [default]
-colvars: # rotateReference = off [default]
colvars: # enableFitGradients = on [default]
-colvars: Atom group "group2" defined, 4 atoms initialized: total mass = 0.
+colvars: # printAtomIDs = off [default]
+colvars: Atom group "group2" defined, 4 atoms initialized: total mass = 4, total charge = 0.
+colvars: # oneSiteSystemForce = off [default]
+colvars: # oneSiteTotalForce = off [default]
colvars: All components initialized.
+colvars: # timeStepFactor = 1 [default]
colvars: # width = 1 [default]
colvars: # lowerBoundary = 0 [default]
-colvars: # lowerWallConstant = 0 [default]
colvars: # upperBoundary = 0 [default]
-colvars: # upperWallConstant = 0 [default]
colvars: # expandBoundaries = off [default]
colvars: # extendedLagrangian = off [default]
colvars: # outputValue = on [default]
colvars: # outputVelocity = off [default]
-colvars: # outputSystemForce = off [default]
+colvars: # outputTotalForce = off [default]
colvars: # outputAppliedForce = off [default]
+colvars: # subtractAppliedForce = off [default]
+colvars: # runAve = off [default]
+colvars: # corrFunc = off [default]
colvars: ----------------------------------------------------------------------
colvars: Collective variables initialized, 1 in total.
colvars: ----------------------------------------------------------------------
colvars: Initializing a new "harmonic" instance.
-colvars: # name = h_pot
+colvars: # name = "h_pot"
colvars: # colvars = { one }
colvars: # outputEnergy = off [default]
-colvars: # forceConstant = 100
+colvars: # timeStepFactor = 1 [default]
+colvars: # writeTISamples = off [default]
+colvars: # writeTIPMF = off [default]
colvars: # centers = { 10 }
colvars: # targetCenters = { 10 } [default]
-colvars: # targetForceConstant = 0 [default]
colvars: # outputCenters = off [default]
-colvars: # outputAccumulatedWork = off [default]
+colvars: # forceConstant = 100
+colvars: # targetForceConstant = -1 [default]
colvars: ----------------------------------------------------------------------
colvars: Collective variables biases initialized, 1 in total.
colvars: ----------------------------------------------------------------------
-colvars: Collective variables module initialized.
+colvars: Collective variables module (re)initialized.
colvars: ----------------------------------------------------------------------
+colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 4.
+colvars: Re-initialized atom group one:0/1. 4 atoms: total mass = 4.
+colvars: The restart output state file will be "rest.colvars.state".
+colvars: The final output state file will be "peptide2.colvars.state".
+colvars: Writing to colvar trajectory file "peptide2.colvars.traj".
colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035.
colvars: Re-initialized atom group one:0/1. 4 atoms: total mass = 15.035.
+colvars: Performing analysis.
SHAKE stats (type/ave/delta) on step 0
4 1.111 1.44264e-05
6 0.996998 7.26967e-06
@@ -168,58 +201,60 @@ SHAKE stats (type/ave/delta) on step 0
14 0.96 0
18 0.957206 4.37979e-05
31 104.519 0.00396029
-Memory usage per processor = 10.4103 Mbytes
-Step Temp TotEng PotEng KinEng E_pair E_bond 2
+Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes
+Step Temp TotEng PotEng KinEng E_pair E_bond f_2
0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 273.74323
- 10 333.47973 -4982.3893 -6324.0116 1341.6223 -6400.417 21.367753 12.393269
- 20 309.56974 -4999.4934 -6244.9234 1245.43 -6401.6969 43.595447 13.004393
- 30 316.97689 -5025.5598 -6300.7895 1275.2297 -6422.5335 27.323113 6.7588862
- 40 297.55811 -5088.2155 -6285.3215 1197.106 -6395.3714 13.676871 25.625154
- 50 296.80002 -5117.2927 -6311.3488 1194.0561 -6451.8274 30.631277 5.3320302
- 60 281.72798 -5188.494 -6321.9138 1133.4198 -6427.8833 26.28765 20.573958
- 70 277.26045 -5224.8416 -6340.2881 1115.4465 -6447.8495 27.742889 0.69414895
- 80 268.01458 -5281.8501 -6360.0996 1078.2495 -6496.6062 20.300729 5.260642
- 90 270.43384 -5334.0847 -6422.0671 1087.9824 -6563.2486 39.845992 1.183249
+ 10 333.47919 -4982.3968 -6324.0169 1341.6201 -6400.4223 21.367762 12.393263
+ 20 309.56902 -4999.4978 -6244.9249 1245.4271 -6401.6981 43.59542 13.004314
+ 30 316.9763 -5025.5662 -6300.7935 1275.2273 -6422.5375 27.323196 6.7589585
+ 40 297.55779 -5088.2204 -6285.3252 1197.1047 -6395.375 13.6769 25.625024
+ 50 296.79994 -5117.2966 -6311.3525 1194.0558 -6451.8309 30.631241 5.3320863
+ 60 281.72778 -5188.4969 -6321.9159 1133.419 -6427.8856 26.287723 20.574037
+ 70 277.26053 -5224.8434 -6340.2902 1115.4468 -6447.8521 27.742893 0.69420283
+ 80 268.01484 -5281.8509 -6360.1014 1078.2505 -6496.6086 20.300754 5.2607186
+ 90 270.43472 -5334.0835 -6422.0694 1087.9859 -6563.2511 39.846095 1.1832272
SHAKE stats (type/ave/delta) on step 100
- 4 1.11096 0.000191466
- 6 0.996989 3.5552e-05
- 8 1.08 9.10001e-06
- 10 1.111 1.58547e-05
- 12 1.08 5.80613e-06
+ 4 1.11096 0.000191462
+ 6 0.996989 3.55508e-05
+ 8 1.08 9.0997e-06
+ 10 1.111 1.58544e-05
+ 12 1.08 5.80604e-06
14 0.959997 0
- 18 0.957198 2.92454e-05
- 31 104.52 0.00239929
- 100 260.35617 -5387.2298 -6434.6687 1047.4389 -6534.1957 20.246734 0.075048991
+ 18 0.957198 2.92445e-05
+ 31 104.52 0.00239923
+ 100 260.35636 -5387.2284 -6434.6681 1047.4397 -6534.1956 20.246866 0.075048487
+colvars: Saving collective variables state to "peptide2.colvars.state".
+Loop time of 2.25958 on 1 procs for 100 steps with 2004 atoms
-Loop time of 1.07439 on 2 procs for 100 steps with 2004 atoms
-98.2% CPU use with 2 MPI tasks x 1 OpenMP threads
-Performance: 16.084 ns/day 1.492 hours/ns 93.076 timesteps/s
+Performance: 7.647 ns/day, 3.138 hours/ns, 44.256 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-MPI task timings breakdown:
+MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.77154 | 0.77308 | 0.77462 | 0.2 | 71.96
-Bond | 0.0023637 | 0.0025266 | 0.0026896 | 0.3 | 0.24
-Kspace | 0.095779 | 0.097411 | 0.099043 | 0.5 | 9.07
-Neigh | 0.15521 | 0.15521 | 0.15522 | 0.0 | 14.45
-Comm | 0.018134 | 0.018364 | 0.018594 | 0.2 | 1.71
-Output | 0.00024295 | 0.00032854 | 0.00041413 | 0.5 | 0.03
-Modify | 0.024936 | 0.024973 | 0.02501 | 0.0 | 2.32
-Other | | 0.002498 | | | 0.23
+Pair | 1.6373 | 1.6373 | 1.6373 | 0.0 | 72.46
+Bond | 0.0031531 | 0.0031531 | 0.0031531 | 0.0 | 0.14
+Kspace | 0.17439 | 0.17439 | 0.17439 | 0.0 | 7.72
+Neigh | 0.40442 | 0.40442 | 0.40442 | 0.0 | 17.90
+Comm | 0.014091 | 0.014091 | 0.014091 | 0.0 | 0.62
+Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.01
+Modify | 0.024481 | 0.024481 | 0.024481 | 0.0 | 1.08
+Other | | 0.001465 | | | 0.06
-Nlocal: 1002 ave 1010 max 994 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost: 8645 ave 8652 max 8638 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs: 354116 ave 356373 max 351860 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
+Nlocal: 2004 ave 2004 max 2004 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 11143 ave 11143 max 11143 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 708234 ave 708234 max 708234 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
-Total # of neighbors = 708233
+Total # of neighbors = 708234
Ave neighs/atom = 353.41
Ave special neighs/atom = 2.34032
Neighbor list builds = 13
Dangerous builds = 1
-colvars: Saving collective variables state to "peptide2.colvars.state".
+colvars: Resetting the Collective Variables module.
Please see the log.cite file for references relevant to this simulation
+Total wall time: 0:00:02
diff --git a/examples/USER/colvars/log.27Nov18.peptide-colvars2.g++.4 b/examples/USER/colvars/log.27Nov18.peptide-colvars2.g++.4
new file mode 100644
index 0000000000..47f1b672df
--- /dev/null
+++ b/examples/USER/colvars/log.27Nov18.peptide-colvars2.g++.4
@@ -0,0 +1,260 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+# Solvated 5-mer peptide
+
+units real
+atom_style full
+
+pair_style lj/charmm/coul/long 8.0 10.0 10.0
+bond_style harmonic
+angle_style charmm
+dihedral_style charmm
+improper_style harmonic
+kspace_style pppm 0.0001
+
+read_data data.peptide
+ orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 2004 atoms
+ reading velocities ...
+ 2004 velocities
+ scanning bonds ...
+ 3 = max bonds/atom
+ scanning angles ...
+ 6 = max angles/atom
+ scanning dihedrals ...
+ 14 = max dihedrals/atom
+ scanning impropers ...
+ 1 = max impropers/atom
+ reading bonds ...
+ 1365 bonds
+ reading angles ...
+ 786 angles
+ reading dihedrals ...
+ 207 dihedrals
+ reading impropers ...
+ 12 impropers
+ 4 = max # of 1-2 neighbors
+ 7 = max # of 1-3 neighbors
+ 14 = max # of 1-4 neighbors
+ 18 = max # of special neighbors
+
+neighbor 2.0 bin
+neigh_modify delay 5
+
+timestep 2.0
+
+group peptide type <= 12
+84 atoms in group peptide
+group one id 2 4 5 6
+4 atoms in group one
+group two id 80 82 83 84
+4 atoms in group two
+group ref id 37
+1 atoms in group ref
+group colvar union one two ref
+9 atoms in group colvar
+
+fix 1 all nvt temp 275.0 275.0 100.0 tchain 1
+
+shell "rm -f peptide2.colvars.*"
+fix 2 all colvars peptide.colvars2 output peptide2
+
+fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
+ 19 = # of size 2 clusters
+ 6 = # of size 3 clusters
+ 3 = # of size 4 clusters
+ 640 = # of frozen angles
+
+#dump 1 colvar custom 1 dump.colvar2.lammpstrj id xu yu zu fx fy fz
+#dump_modify 1 sort id
+
+thermo_style custom step temp etotal pe ke epair ebond f_2
+thermo 10
+
+
+run 100
+PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
+ G vector (1/distance) = 0.268725
+ grid = 15 15 15
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.0228209
+ estimated relative force accuracy = 6.87243e-05
+ using double precision FFTs
+ 3d grid and FFT values/proc = 4312 960
+Neighbor list info ...
+ update every 1 steps, delay 5 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 12
+ ghost atom cutoff = 12
+ binsize = 6, bins = 5 5 5
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/charmm/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+colvars: Creating proxy instance
+colvars: ----------------------------------------------------------------------
+colvars: Initializing the collective variables module, version 2018-11-16.
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars: http://dx.doi.org/10.1080/00268976.2013.813594
+colvars: in any publication based on this calculation.
+colvars: SMP parallelism is available.
+colvars: Using LAMMPS interface, version 2018-08-29.
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration from file "peptide.colvars2":
+colvars: # smp = on [default]
+colvars: # colvarsTrajFrequency = 1
+colvars: # colvarsRestartFrequency = 1000
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Initializing a new collective variable.
+colvars: # name = "one"
+colvars: Initializing a new "distance" component.
+colvars: # name = "" [default]
+colvars: # componentCoeff = 1 [default]
+colvars: # componentExp = 1 [default]
+colvars: # period = 0 [default]
+colvars: # wrapAround = 0 [default]
+colvars: # forceNoPBC = off [default]
+colvars: # scalable = on [default]
+colvars: Initializing atom group "group1".
+colvars: # name = "" [default]
+colvars: # centerReference = off [default]
+colvars: # rotateReference = off [default]
+colvars: # atomsOfGroup = "" [default]
+colvars: # indexGroup = "" [default]
+colvars: # psfSegID = [default]
+colvars: # atomsFile = "" [default]
+colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars: # enableForces = on [default]
+colvars: # enableFitGradients = on [default]
+colvars: # printAtomIDs = off [default]
+colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0.
+colvars: Initializing atom group "group2".
+colvars: # name = "" [default]
+colvars: # centerReference = off [default]
+colvars: # rotateReference = off [default]
+colvars: # atomsOfGroup = "" [default]
+colvars: # indexGroup = "" [default]
+colvars: # psfSegID = [default]
+colvars: # atomsFile = "" [default]
+colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars: # enableForces = on [default]
+colvars: # enableFitGradients = on [default]
+colvars: # printAtomIDs = off [default]
+colvars: Atom group "group2" defined, 4 atoms initialized: total mass = 4, total charge = 0.
+colvars: # oneSiteSystemForce = off [default]
+colvars: # oneSiteTotalForce = off [default]
+colvars: All components initialized.
+colvars: # timeStepFactor = 1 [default]
+colvars: # width = 1 [default]
+colvars: # lowerBoundary = 0 [default]
+colvars: # upperBoundary = 0 [default]
+colvars: # expandBoundaries = off [default]
+colvars: # extendedLagrangian = off [default]
+colvars: # outputValue = on [default]
+colvars: # outputVelocity = off [default]
+colvars: # outputTotalForce = off [default]
+colvars: # outputAppliedForce = off [default]
+colvars: # subtractAppliedForce = off [default]
+colvars: # runAve = off [default]
+colvars: # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars: Initializing a new "harmonic" instance.
+colvars: # name = "h_pot"
+colvars: # colvars = { one }
+colvars: # outputEnergy = off [default]
+colvars: # timeStepFactor = 1 [default]
+colvars: # writeTISamples = off [default]
+colvars: # writeTIPMF = off [default]
+colvars: # centers = { 10 }
+colvars: # targetCenters = { 10 } [default]
+colvars: # outputCenters = off [default]
+colvars: # forceConstant = 100
+colvars: # targetForceConstant = -1 [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 4.
+colvars: Re-initialized atom group one:0/1. 4 atoms: total mass = 4.
+colvars: The restart output state file will be "rest.colvars.state".
+colvars: The final output state file will be "peptide2.colvars.state".
+colvars: Writing to colvar trajectory file "peptide2.colvars.traj".
+colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035.
+colvars: Re-initialized atom group one:0/1. 4 atoms: total mass = 15.035.
+colvars: Performing analysis.
+SHAKE stats (type/ave/delta) on step 0
+ 4 1.111 1.44264e-05
+ 6 0.996998 7.26967e-06
+ 8 1.08 1.32536e-05
+ 10 1.111 1.22749e-05
+ 12 1.08 1.11767e-05
+ 14 0.96 0
+ 18 0.957206 4.37979e-05
+ 31 104.519 0.00396029
+Per MPI rank memory allocation (min/avg/max) = 15.65 | 15.86 | 16.05 Mbytes
+Step Temp TotEng PotEng KinEng E_pair E_bond f_2
+ 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 273.74323
+ 10 333.47919 -4982.3968 -6324.0169 1341.6201 -6400.4223 21.367762 12.393263
+ 20 309.56902 -4999.4978 -6244.9249 1245.4271 -6401.6981 43.59542 13.004314
+ 30 316.9763 -5025.5662 -6300.7935 1275.2273 -6422.5375 27.323196 6.7589585
+ 40 297.55779 -5088.2204 -6285.3252 1197.1047 -6395.375 13.6769 25.625024
+ 50 296.79994 -5117.2966 -6311.3525 1194.0558 -6451.8309 30.631241 5.3320863
+ 60 281.72778 -5188.4969 -6321.9159 1133.419 -6427.8856 26.287723 20.574037
+ 70 277.26053 -5224.8434 -6340.2902 1115.4468 -6447.8521 27.742893 0.69420283
+ 80 268.01484 -5281.8509 -6360.1014 1078.2505 -6496.6086 20.300754 5.2607186
+ 90 270.43472 -5334.0835 -6422.0694 1087.9859 -6563.2511 39.846095 1.1832272
+SHAKE stats (type/ave/delta) on step 100
+ 4 1.11096 0.000191462
+ 6 0.996989 3.55508e-05
+ 8 1.08 9.0997e-06
+ 10 1.111 1.58544e-05
+ 12 1.08 5.80604e-06
+ 14 0.959997 0
+ 18 0.957198 2.92445e-05
+ 31 104.52 0.00239923
+ 100 260.35636 -5387.2284 -6434.6681 1047.4397 -6534.1956 20.246866 0.075048487
+colvars: Saving collective variables state to "peptide2.colvars.state".
+Loop time of 0.629325 on 4 procs for 100 steps with 2004 atoms
+
+Performance: 27.458 ns/day, 0.874 hours/ns, 158.900 timesteps/s
+99.3% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.4012 | 0.41532 | 0.42829 | 1.9 | 65.99
+Bond | 0.0005219 | 0.0011545 | 0.0018291 | 1.8 | 0.18
+Kspace | 0.059271 | 0.071301 | 0.084393 | 4.4 | 11.33
+Neigh | 0.10416 | 0.10419 | 0.10424 | 0.0 | 16.56
+Comm | 0.015643 | 0.016628 | 0.017256 | 0.5 | 2.64
+Output | 0.00025177 | 0.00033599 | 0.00058722 | 0.0 | 0.05
+Modify | 0.01912 | 0.019129 | 0.019141 | 0.0 | 3.04
+Other | | 0.001264 | | | 0.20
+
+Nlocal: 501 ave 513 max 494 min
+Histogram: 1 1 0 1 0 0 0 0 0 1
+Nghost: 6572.5 ave 6593 max 6548 min
+Histogram: 1 0 1 0 0 0 0 0 0 2
+Neighs: 177058 ave 181778 max 174301 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
+
+Total # of neighbors = 708234
+Ave neighs/atom = 353.41
+Ave special neighs/atom = 2.34032
+Neighbor list builds = 13
+Dangerous builds = 1
+colvars: Resetting the Collective Variables module.
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:00
diff --git a/examples/USER/colvars/log.27Nov18.peptide-spring.g++.1 b/examples/USER/colvars/log.27Nov18.peptide-spring.g++.1
new file mode 100644
index 0000000000..a6801fe306
--- /dev/null
+++ b/examples/USER/colvars/log.27Nov18.peptide-spring.g++.1
@@ -0,0 +1,163 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+# Solvated 5-mer peptide
+
+units real
+atom_style full
+
+pair_style lj/charmm/coul/long 8.0 10.0 10.0
+bond_style harmonic
+angle_style charmm
+dihedral_style charmm
+improper_style harmonic
+kspace_style pppm 0.0001
+
+read_data data.peptide
+ orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 2004 atoms
+ reading velocities ...
+ 2004 velocities
+ scanning bonds ...
+ 3 = max bonds/atom
+ scanning angles ...
+ 6 = max angles/atom
+ scanning dihedrals ...
+ 14 = max dihedrals/atom
+ scanning impropers ...
+ 1 = max impropers/atom
+ reading bonds ...
+ 1365 bonds
+ reading angles ...
+ 786 angles
+ reading dihedrals ...
+ 207 dihedrals
+ reading impropers ...
+ 12 impropers
+ 4 = max # of 1-2 neighbors
+ 7 = max # of 1-3 neighbors
+ 14 = max # of 1-4 neighbors
+ 18 = max # of special neighbors
+
+neighbor 2.0 bin
+neigh_modify delay 5
+
+timestep 2.0
+
+group peptide type <= 12
+84 atoms in group peptide
+group one id 2 4 5 6
+4 atoms in group one
+group two id 80 82 83 84
+4 atoms in group two
+group ref id 37
+1 atoms in group ref
+group colvar union one two ref
+9 atoms in group colvar
+
+fix 1 all nvt temp 275.0 275.0 100.0 tchain 1
+
+fix 3a one spring couple ref 100.0 0.0 0.0 0.0 10.0
+fix 3b two spring couple ref 100.0 0.0 0.0 0.0 10.0
+
+fix 2a ref setforce 0.0 0.0 0.0
+
+fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
+ 19 = # of size 2 clusters
+ 6 = # of size 3 clusters
+ 3 = # of size 4 clusters
+ 640 = # of frozen angles
+
+#dump 1 colvar custom 1 dump.spring.lammpstrj id xu yu zu fx fy fz
+#dump_modify 1 sort id
+
+variable sp equal f_3a+f_3b
+
+thermo_style custom step temp etotal pe ke epair ebond v_sp
+thermo 10
+
+
+run 100
+PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
+ G vector (1/distance) = 0.268725
+ grid = 15 15 15
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.0228209
+ estimated relative force accuracy = 6.87243e-05
+ using double precision FFTs
+ 3d grid and FFT values/proc = 10648 3375
+Neighbor list info ...
+ update every 1 steps, delay 5 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 12
+ ghost atom cutoff = 12
+ binsize = 6, bins = 5 5 5
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/charmm/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+SHAKE stats (type/ave/delta) on step 0
+ 4 1.111 1.44264e-05
+ 6 0.996998 7.26967e-06
+ 8 1.08 1.32536e-05
+ 10 1.111 1.22749e-05
+ 12 1.08 1.11767e-05
+ 14 0.96 0
+ 18 0.957206 4.37979e-05
+ 31 104.519 0.00396029
+Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes
+Step Temp TotEng PotEng KinEng E_pair E_bond v_sp
+ 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604
+ 10 305.06149 -5058.8972 -6286.1901 1227.2929 -6413.1021 58.8499 103.38345
+ 20 311.00516 -4999.0612 -6250.266 1251.2048 -6417.1021 47.695297 36.699695
+ 30 314.22337 -4993.7012 -6257.8532 1264.152 -6421.9679 35.344144 10.563933
+ 40 297.87491 -5020.8378 -6219.2184 1198.3805 -6389.8528 27.723133 3.8354517
+ 50 304.02071 -5056.2576 -6279.3633 1223.1057 -6456.8214 55.459505 0.20678217
+ 60 285.92576 -5104.0461 -6254.354 1150.3079 -6435.5814 32.767229 0.69352945
+ 70 277.83519 -5163.9758 -6281.7345 1117.7587 -6447.7033 39.627168 11.433603
+ 80 267.51495 -5206.4046 -6282.644 1076.2394 -6456.6369 31.611883 6.3554178
+ 90 278.15579 -5245.3824 -6364.431 1119.0485 -6499.8063 28.849773 0.36941576
+SHAKE stats (type/ave/delta) on step 100
+ 4 1.11098 8.97155e-05
+ 6 0.996996 1.00568e-05
+ 8 1.08 6.02345e-06
+ 10 1.111 1.84253e-05
+ 12 1.08 7.2713e-06
+ 14 0.959996 0
+ 18 0.957198 3.36079e-05
+ 31 104.52 0.0030599
+ 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323
+Loop time of 2.21146 on 1 procs for 100 steps with 2004 atoms
+
+Performance: 7.814 ns/day, 3.071 hours/ns, 45.219 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 1.6195 | 1.6195 | 1.6195 | 0.0 | 73.23
+Bond | 0.0033534 | 0.0033534 | 0.0033534 | 0.0 | 0.15
+Kspace | 0.17464 | 0.17464 | 0.17464 | 0.0 | 7.90
+Neigh | 0.37337 | 0.37337 | 0.37337 | 0.0 | 16.88
+Comm | 0.013891 | 0.013891 | 0.013891 | 0.0 | 0.63
+Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.02
+Modify | 0.024753 | 0.024753 | 0.024753 | 0.0 | 1.12
+Other | | 0.001613 | | | 0.07
+
+Nlocal: 2004 ave 2004 max 2004 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 11124 ave 11124 max 11124 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 708237 ave 708237 max 708237 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 708237
+Ave neighs/atom = 353.412
+Ave special neighs/atom = 2.34032
+Neighbor list builds = 12
+Dangerous builds = 2
+Total wall time: 0:00:02
diff --git a/examples/USER/colvars/log.27Nov18.peptide-spring.g++.4 b/examples/USER/colvars/log.27Nov18.peptide-spring.g++.4
new file mode 100644
index 0000000000..025c371640
--- /dev/null
+++ b/examples/USER/colvars/log.27Nov18.peptide-spring.g++.4
@@ -0,0 +1,163 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+# Solvated 5-mer peptide
+
+units real
+atom_style full
+
+pair_style lj/charmm/coul/long 8.0 10.0 10.0
+bond_style harmonic
+angle_style charmm
+dihedral_style charmm
+improper_style harmonic
+kspace_style pppm 0.0001
+
+read_data data.peptide
+ orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 2004 atoms
+ reading velocities ...
+ 2004 velocities
+ scanning bonds ...
+ 3 = max bonds/atom
+ scanning angles ...
+ 6 = max angles/atom
+ scanning dihedrals ...
+ 14 = max dihedrals/atom
+ scanning impropers ...
+ 1 = max impropers/atom
+ reading bonds ...
+ 1365 bonds
+ reading angles ...
+ 786 angles
+ reading dihedrals ...
+ 207 dihedrals
+ reading impropers ...
+ 12 impropers
+ 4 = max # of 1-2 neighbors
+ 7 = max # of 1-3 neighbors
+ 14 = max # of 1-4 neighbors
+ 18 = max # of special neighbors
+
+neighbor 2.0 bin
+neigh_modify delay 5
+
+timestep 2.0
+
+group peptide type <= 12
+84 atoms in group peptide
+group one id 2 4 5 6
+4 atoms in group one
+group two id 80 82 83 84
+4 atoms in group two
+group ref id 37
+1 atoms in group ref
+group colvar union one two ref
+9 atoms in group colvar
+
+fix 1 all nvt temp 275.0 275.0 100.0 tchain 1
+
+fix 3a one spring couple ref 100.0 0.0 0.0 0.0 10.0
+fix 3b two spring couple ref 100.0 0.0 0.0 0.0 10.0
+
+fix 2a ref setforce 0.0 0.0 0.0
+
+fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
+ 19 = # of size 2 clusters
+ 6 = # of size 3 clusters
+ 3 = # of size 4 clusters
+ 640 = # of frozen angles
+
+#dump 1 colvar custom 1 dump.spring.lammpstrj id xu yu zu fx fy fz
+#dump_modify 1 sort id
+
+variable sp equal f_3a+f_3b
+
+thermo_style custom step temp etotal pe ke epair ebond v_sp
+thermo 10
+
+
+run 100
+PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
+ G vector (1/distance) = 0.268725
+ grid = 15 15 15
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.0228209
+ estimated relative force accuracy = 6.87243e-05
+ using double precision FFTs
+ 3d grid and FFT values/proc = 4312 960
+Neighbor list info ...
+ update every 1 steps, delay 5 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 12
+ ghost atom cutoff = 12
+ binsize = 6, bins = 5 5 5
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/charmm/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+SHAKE stats (type/ave/delta) on step 0
+ 4 1.111 1.44264e-05
+ 6 0.996998 7.26967e-06
+ 8 1.08 1.32536e-05
+ 10 1.111 1.22749e-05
+ 12 1.08 1.11767e-05
+ 14 0.96 0
+ 18 0.957206 4.37979e-05
+ 31 104.519 0.00396029
+Per MPI rank memory allocation (min/avg/max) = 15.65 | 15.86 | 16.05 Mbytes
+Step Temp TotEng PotEng KinEng E_pair E_bond v_sp
+ 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604
+ 10 305.06149 -5058.8972 -6286.1901 1227.2929 -6413.1021 58.8499 103.38345
+ 20 311.00516 -4999.0612 -6250.266 1251.2048 -6417.1021 47.695297 36.699695
+ 30 314.22337 -4993.7012 -6257.8532 1264.152 -6421.9679 35.344144 10.563933
+ 40 297.87491 -5020.8378 -6219.2184 1198.3805 -6389.8528 27.723133 3.8354517
+ 50 304.02071 -5056.2576 -6279.3633 1223.1057 -6456.8214 55.459505 0.20678217
+ 60 285.92576 -5104.0461 -6254.354 1150.3079 -6435.5814 32.767229 0.69352945
+ 70 277.83519 -5163.9758 -6281.7345 1117.7587 -6447.7033 39.627168 11.433603
+ 80 267.51495 -5206.4046 -6282.644 1076.2394 -6456.6369 31.611883 6.3554178
+ 90 278.15579 -5245.3824 -6364.431 1119.0485 -6499.8063 28.849773 0.36941576
+SHAKE stats (type/ave/delta) on step 100
+ 4 1.11098 8.97155e-05
+ 6 0.996996 1.00568e-05
+ 8 1.08 6.02345e-06
+ 10 1.111 1.84253e-05
+ 12 1.08 7.2713e-06
+ 14 0.959996 0
+ 18 0.957198 3.36079e-05
+ 31 104.52 0.0030599
+ 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323
+Loop time of 0.620672 on 4 procs for 100 steps with 2004 atoms
+
+Performance: 27.841 ns/day, 0.862 hours/ns, 161.116 timesteps/s
+99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.4029 | 0.41752 | 0.4307 | 1.7 | 67.27
+Bond | 0.00054789 | 0.0011698 | 0.0018225 | 1.8 | 0.19
+Kspace | 0.055853 | 0.069798 | 0.083975 | 4.3 | 11.25
+Neigh | 0.096553 | 0.096622 | 0.096707 | 0.0 | 15.57
+Comm | 0.015383 | 0.016022 | 0.01632 | 0.3 | 2.58
+Output | 0.00033116 | 0.00057495 | 0.0012989 | 0.0 | 0.09
+Modify | 0.017549 | 0.017693 | 0.017826 | 0.1 | 2.85
+Other | | 0.001274 | | | 0.21
+
+Nlocal: 501 ave 513 max 489 min
+Histogram: 1 0 0 0 1 1 0 0 0 1
+Nghost: 6563.25 ave 6596 max 6519 min
+Histogram: 1 0 1 0 0 0 0 0 0 2
+Neighs: 177059 ave 181742 max 172942 min
+Histogram: 1 0 1 0 0 0 1 0 0 1
+
+Total # of neighbors = 708237
+Ave neighs/atom = 353.412
+Ave special neighs/atom = 2.34032
+Neighbor list builds = 12
+Dangerous builds = 2
+Total wall time: 0:00:00
diff --git a/examples/USER/colvars/log.27Nov18.peptide-spring2.g++.1 b/examples/USER/colvars/log.27Nov18.peptide-spring2.g++.1
new file mode 100644
index 0000000000..7397c5475d
--- /dev/null
+++ b/examples/USER/colvars/log.27Nov18.peptide-spring2.g++.1
@@ -0,0 +1,158 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+# Solvated 5-mer peptide
+
+units real
+atom_style full
+
+pair_style lj/charmm/coul/long 8.0 10.0 10.0
+bond_style harmonic
+angle_style charmm
+dihedral_style charmm
+improper_style harmonic
+kspace_style pppm 0.0001
+
+read_data data.peptide
+ orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 2004 atoms
+ reading velocities ...
+ 2004 velocities
+ scanning bonds ...
+ 3 = max bonds/atom
+ scanning angles ...
+ 6 = max angles/atom
+ scanning dihedrals ...
+ 14 = max dihedrals/atom
+ scanning impropers ...
+ 1 = max impropers/atom
+ reading bonds ...
+ 1365 bonds
+ reading angles ...
+ 786 angles
+ reading dihedrals ...
+ 207 dihedrals
+ reading impropers ...
+ 12 impropers
+ 4 = max # of 1-2 neighbors
+ 7 = max # of 1-3 neighbors
+ 14 = max # of 1-4 neighbors
+ 18 = max # of special neighbors
+
+neighbor 2.0 bin
+neigh_modify delay 5
+
+timestep 2.0
+
+group peptide type <= 12
+84 atoms in group peptide
+group one id 2 4 5 6
+4 atoms in group one
+group two id 80 82 83 84
+4 atoms in group two
+group ref id 37
+1 atoms in group ref
+group colvar union one two ref
+9 atoms in group colvar
+
+fix 1 all nvt temp 275.0 275.0 100.0 tchain 1
+
+fix 3 one spring couple two 100.0 0.0 0.0 0.0 10.0
+
+fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
+ 19 = # of size 2 clusters
+ 6 = # of size 3 clusters
+ 3 = # of size 4 clusters
+ 640 = # of frozen angles
+
+#dump 1 colvar custom 1 dump.spring2.lammpstrj id xu yu zu fx fy fz
+#dump_modify 1 sort id
+
+thermo_style custom step temp etotal pe ke epair ebond f_3
+thermo 10
+
+
+run 100
+PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
+ G vector (1/distance) = 0.268725
+ grid = 15 15 15
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.0228209
+ estimated relative force accuracy = 6.87243e-05
+ using double precision FFTs
+ 3d grid and FFT values/proc = 10648 3375
+Neighbor list info ...
+ update every 1 steps, delay 5 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 12
+ ghost atom cutoff = 12
+ binsize = 6, bins = 5 5 5
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/charmm/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+SHAKE stats (type/ave/delta) on step 0
+ 4 1.111 1.44264e-05
+ 6 0.996998 7.26967e-06
+ 8 1.08 1.32536e-05
+ 10 1.111 1.22749e-05
+ 12 1.08 1.11767e-05
+ 14 0.96 0
+ 18 0.957206 4.37979e-05
+ 31 104.519 0.00396029
+Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes
+Step Temp TotEng PotEng KinEng E_pair E_bond f_3
+ 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 273.74323
+ 10 333.47919 -4982.3968 -6324.0169 1341.6201 -6400.4223 21.367762 12.393263
+ 20 309.56902 -4999.4978 -6244.9249 1245.4271 -6401.6981 43.59542 13.004314
+ 30 316.9763 -5025.5662 -6300.7935 1275.2273 -6422.5375 27.323196 6.7589585
+ 40 297.55779 -5088.2204 -6285.3252 1197.1047 -6395.375 13.6769 25.625024
+ 50 296.79994 -5117.2966 -6311.3525 1194.0558 -6451.8309 30.631241 5.3320863
+ 60 281.72778 -5188.4969 -6321.9159 1133.419 -6427.8856 26.287723 20.574037
+ 70 277.26053 -5224.8434 -6340.2902 1115.4468 -6447.8521 27.742893 0.69420283
+ 80 268.01484 -5281.8509 -6360.1014 1078.2505 -6496.6086 20.300754 5.2607186
+ 90 270.43472 -5334.0835 -6422.0694 1087.9859 -6563.2511 39.846095 1.1832272
+SHAKE stats (type/ave/delta) on step 100
+ 4 1.11096 0.000191462
+ 6 0.996989 3.55508e-05
+ 8 1.08 9.0997e-06
+ 10 1.111 1.58544e-05
+ 12 1.08 5.80604e-06
+ 14 0.959997 0
+ 18 0.957198 2.92445e-05
+ 31 104.52 0.00239923
+ 100 260.35636 -5387.2284 -6434.6681 1047.4397 -6534.1956 20.246866 0.075048487
+Loop time of 2.2037 on 1 procs for 100 steps with 2004 atoms
+
+Performance: 7.841 ns/day, 3.061 hours/ns, 45.378 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 1.5852 | 1.5852 | 1.5852 | 0.0 | 71.93
+Bond | 0.0032725 | 0.0032725 | 0.0032725 | 0.0 | 0.15
+Kspace | 0.17308 | 0.17308 | 0.17308 | 0.0 | 7.85
+Neigh | 0.4027 | 0.4027 | 0.4027 | 0.0 | 18.27
+Comm | 0.014041 | 0.014041 | 0.014041 | 0.0 | 0.64
+Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01
+Modify | 0.023546 | 0.023546 | 0.023546 | 0.0 | 1.07
+Other | | 0.001546 | | | 0.07
+
+Nlocal: 2004 ave 2004 max 2004 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 11143 ave 11143 max 11143 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 708234 ave 708234 max 708234 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 708234
+Ave neighs/atom = 353.41
+Ave special neighs/atom = 2.34032
+Neighbor list builds = 13
+Dangerous builds = 1
+Total wall time: 0:00:02
diff --git a/examples/USER/colvars/log.27Nov18.peptide-spring2.g++.4 b/examples/USER/colvars/log.27Nov18.peptide-spring2.g++.4
new file mode 100644
index 0000000000..0e3f0d3b6b
--- /dev/null
+++ b/examples/USER/colvars/log.27Nov18.peptide-spring2.g++.4
@@ -0,0 +1,158 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+# Solvated 5-mer peptide
+
+units real
+atom_style full
+
+pair_style lj/charmm/coul/long 8.0 10.0 10.0
+bond_style harmonic
+angle_style charmm
+dihedral_style charmm
+improper_style harmonic
+kspace_style pppm 0.0001
+
+read_data data.peptide
+ orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 2004 atoms
+ reading velocities ...
+ 2004 velocities
+ scanning bonds ...
+ 3 = max bonds/atom
+ scanning angles ...
+ 6 = max angles/atom
+ scanning dihedrals ...
+ 14 = max dihedrals/atom
+ scanning impropers ...
+ 1 = max impropers/atom
+ reading bonds ...
+ 1365 bonds
+ reading angles ...
+ 786 angles
+ reading dihedrals ...
+ 207 dihedrals
+ reading impropers ...
+ 12 impropers
+ 4 = max # of 1-2 neighbors
+ 7 = max # of 1-3 neighbors
+ 14 = max # of 1-4 neighbors
+ 18 = max # of special neighbors
+
+neighbor 2.0 bin
+neigh_modify delay 5
+
+timestep 2.0
+
+group peptide type <= 12
+84 atoms in group peptide
+group one id 2 4 5 6
+4 atoms in group one
+group two id 80 82 83 84
+4 atoms in group two
+group ref id 37
+1 atoms in group ref
+group colvar union one two ref
+9 atoms in group colvar
+
+fix 1 all nvt temp 275.0 275.0 100.0 tchain 1
+
+fix 3 one spring couple two 100.0 0.0 0.0 0.0 10.0
+
+fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
+ 19 = # of size 2 clusters
+ 6 = # of size 3 clusters
+ 3 = # of size 4 clusters
+ 640 = # of frozen angles
+
+#dump 1 colvar custom 1 dump.spring2.lammpstrj id xu yu zu fx fy fz
+#dump_modify 1 sort id
+
+thermo_style custom step temp etotal pe ke epair ebond f_3
+thermo 10
+
+
+run 100
+PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
+ G vector (1/distance) = 0.268725
+ grid = 15 15 15
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.0228209
+ estimated relative force accuracy = 6.87243e-05
+ using double precision FFTs
+ 3d grid and FFT values/proc = 4312 960
+Neighbor list info ...
+ update every 1 steps, delay 5 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 12
+ ghost atom cutoff = 12
+ binsize = 6, bins = 5 5 5
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/charmm/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+SHAKE stats (type/ave/delta) on step 0
+ 4 1.111 1.44264e-05
+ 6 0.996998 7.26967e-06
+ 8 1.08 1.32536e-05
+ 10 1.111 1.22749e-05
+ 12 1.08 1.11767e-05
+ 14 0.96 0
+ 18 0.957206 4.37979e-05
+ 31 104.519 0.00396029
+Per MPI rank memory allocation (min/avg/max) = 15.65 | 15.86 | 16.05 Mbytes
+Step Temp TotEng PotEng KinEng E_pair E_bond f_3
+ 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 273.74323
+ 10 333.47919 -4982.3968 -6324.0169 1341.6201 -6400.4223 21.367762 12.393263
+ 20 309.56902 -4999.4978 -6244.9249 1245.4271 -6401.6981 43.59542 13.004314
+ 30 316.9763 -5025.5662 -6300.7935 1275.2273 -6422.5375 27.323196 6.7589585
+ 40 297.55779 -5088.2204 -6285.3252 1197.1047 -6395.375 13.6769 25.625024
+ 50 296.79994 -5117.2966 -6311.3525 1194.0558 -6451.8309 30.631241 5.3320863
+ 60 281.72778 -5188.4969 -6321.9159 1133.419 -6427.8856 26.287723 20.574037
+ 70 277.26053 -5224.8434 -6340.2902 1115.4468 -6447.8521 27.742893 0.69420283
+ 80 268.01484 -5281.8509 -6360.1014 1078.2505 -6496.6086 20.300754 5.2607186
+ 90 270.43472 -5334.0835 -6422.0694 1087.9859 -6563.2511 39.846095 1.1832272
+SHAKE stats (type/ave/delta) on step 100
+ 4 1.11096 0.000191462
+ 6 0.996989 3.55508e-05
+ 8 1.08 9.0997e-06
+ 10 1.111 1.58544e-05
+ 12 1.08 5.80604e-06
+ 14 0.959997 0
+ 18 0.957198 2.92445e-05
+ 31 104.52 0.00239923
+ 100 260.35636 -5387.2284 -6434.6681 1047.4397 -6534.1956 20.246866 0.075048487
+Loop time of 0.616036 on 4 procs for 100 steps with 2004 atoms
+
+Performance: 28.050 ns/day, 0.856 hours/ns, 162.328 timesteps/s
+99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.40372 | 0.41244 | 0.41714 | 0.8 | 66.95
+Bond | 0.00053573 | 0.0011384 | 0.0017946 | 1.8 | 0.18
+Kspace | 0.060087 | 0.063993 | 0.07306 | 2.1 | 10.39
+Neigh | 0.1033 | 0.10349 | 0.1036 | 0.0 | 16.80
+Comm | 0.01568 | 0.016453 | 0.017178 | 0.5 | 2.67
+Output | 0.00028253 | 0.00032026 | 0.00043178 | 0.0 | 0.05
+Modify | 0.016238 | 0.016955 | 0.017704 | 0.5 | 2.75
+Other | | 0.001239 | | | 0.20
+
+Nlocal: 501 ave 513 max 494 min
+Histogram: 1 1 0 1 0 0 0 0 0 1
+Nghost: 6572.5 ave 6593 max 6548 min
+Histogram: 1 0 1 0 0 0 0 0 0 2
+Neighs: 177058 ave 181778 max 174301 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
+
+Total # of neighbors = 708234
+Ave neighs/atom = 353.41
+Ave special neighs/atom = 2.34032
+Neighbor list builds = 13
+Dangerous builds = 1
+Total wall time: 0:00:00
diff --git a/examples/USER/colvars/log.peptide-colvars-1 b/examples/USER/colvars/log.peptide-colvars-1
deleted file mode 100644
index 515480efe5..0000000000
--- a/examples/USER/colvars/log.peptide-colvars-1
+++ /dev/null
@@ -1,516 +0,0 @@
-LAMMPS (21 May 2012-ICMS)
-# Solvated 5-mer peptide
-
-units real
-atom_style full
-
-pair_style lj/charmm/coul/long 8.0 10.0 10.0
-bond_style harmonic
-angle_style charmm
-dihedral_style charmm
-improper_style harmonic
-kspace_style pppm 0.0001
-
-read_data data.peptide
- 3 = max bonds/atom
- 6 = max angles/atom
- 14 = max dihedrals/atom
- 1 = max impropers/atom
- orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
- 1 by 1 by 1 MPI processor grid
- 2004 atoms
- 2004 velocities
- 1365 bonds
- 786 angles
- 207 dihedrals
- 12 impropers
- 4 = max # of 1-2 neighbors
- 7 = max # of 1-3 neighbors
- 14 = max # of 1-4 neighbors
- 18 = max # of special neighbors
-
-neighbor 2.0 bin
-neigh_modify delay 5
-
-timestep 2.0
-
-group peptide type <= 12
-84 atoms in group peptide
-group one id 2 4 5 6
-4 atoms in group one
-group two id 80 82 83 84
-4 atoms in group two
-group ref id 37
-1 atoms in group ref
-group colvar union one two ref
-9 atoms in group colvar
-
-fix 1 all nvt temp 275.0 275.0 100.0 tchain 1
-
-shell "rm -f out*.colvars.*"
-fix 2 all colvars peptide.colvars
-fix 2a ref setforce 0.0 0.0 0.0
-
-fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
- 19 = # of size 2 clusters
- 6 = # of size 3 clusters
- 3 = # of size 4 clusters
- 640 = # of frozen angles
-
-#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz
-#dump_modify 1 sort id
-
-thermo_style custom step temp etotal pe ke epair ebond f_2
-thermo 10
-
-
-run 100
-PPPM initialization ...
- G vector (1/distance) = 0.268721
- grid = 15 15 15
- stencil order = 5
- estimated absolute RMS force accuracy = 0.01614
- estimated relative force accuracy = 4.86052e-05
- using single precision FFTs
- brick FFT buffer size/proc = 10648 3375 5808
-colvars: ----------------------------------------------------------------------
-colvars: Initializing the collective variables module, version 2012-03-23.
-colvars: # analysis = off [default]
-colvars: # colvarsTrajFrequency = 1
-colvars: # colvarsRestartFrequency = 1000
-colvars: # colvarsTrajAppend = off [default]
-colvars: The restart output state file will be "rest.colvars.state".
-colvars: The final output state file will be "out.colvars.state".
-colvars: The trajectory file will be "out.colvars.traj".
-colvars: ----------------------------------------------------------------------
-colvars: Initializing a new collective variable.
-colvars: # name = one
-colvars: Initializing a new "distance" component.
-colvars: # componentCoeff = 1 [default]
-colvars: # componentExp = 1 [default]
-colvars: # period = 0 [default]
-colvars: # wrapAround = 0 [default]
-colvars: # forceNoPBC = off [default]
-colvars: # oneSiteSystemForce = off [default]
-colvars: Initializing atom group "group1".
-colvars: Atom group "group1" defined, 4 initialized: total mass = 15.035.
-colvars: Initializing atom group "group2".
-colvars: Atom group "group2" defined, 1 initialized: total mass = 12.011.
-colvars: All components initialized.
-colvars: # width = 1 [default]
-colvars: # lowerBoundary = 0 [default]
-colvars: # lowerWallConstant = 0 [default]
-colvars: # upperBoundary = 0 [default]
-colvars: # upperWallConstant = 0 [default]
-colvars: # expandBoundaries = off [default]
-colvars: # extendedLagrangian = off [default]
-colvars: # outputValue = on [default]
-colvars: # outputVelocity = off [default]
-colvars: # outputSystemForce = off [default]
-colvars: # outputAppliedForce = off [default]
-colvars: ----------------------------------------------------------------------
-colvars: Initializing a new collective variable.
-colvars: # name = two
-colvars: Initializing a new "distance" component.
-colvars: # componentCoeff = 1 [default]
-colvars: # componentExp = 1 [default]
-colvars: # period = 0 [default]
-colvars: # wrapAround = 0 [default]
-colvars: # forceNoPBC = off [default]
-colvars: # oneSiteSystemForce = off [default]
-colvars: Initializing atom group "group1".
-colvars: Atom group "group1" defined, 4 initialized: total mass = 15.035.
-colvars: Initializing atom group "group2".
-colvars: Atom group "group2" defined, 1 initialized: total mass = 12.011.
-colvars: All components initialized.
-colvars: # width = 1 [default]
-colvars: # lowerBoundary = 0 [default]
-colvars: # lowerWallConstant = 0 [default]
-colvars: # upperBoundary = 0 [default]
-colvars: # upperWallConstant = 0 [default]
-colvars: # expandBoundaries = off [default]
-colvars: # extendedLagrangian = off [default]
-colvars: # outputValue = on [default]
-colvars: # outputVelocity = off [default]
-colvars: # outputSystemForce = off [default]
-colvars: # outputAppliedForce = off [default]
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables initialized, 2 in total.
-colvars: ----------------------------------------------------------------------
-colvars: Initializing a new "harmonic" instance.
-colvars: # name = h_pot
-colvars: # colvars = { one, two }
-colvars: # forceConstant = 100
-colvars: # centers = { 10, 10 }
-colvars: # targetCenters = { 10, 10 } [default]
-colvars: # targetForceConstant = 0 [default]
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables biases initialized, 1 in total.
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables module initialized.
-colvars: ----------------------------------------------------------------------
-SHAKE stats (type/ave/delta) on step 0
- 4 1.111 1.44264e-05
- 6 0.996998 7.26967e-06
- 8 1.08 1.32536e-05
- 10 1.111 1.22749e-05
- 12 1.08 1.11767e-05
- 14 0.96 0
- 18 0.957206 4.37979e-05
- 31 104.519 0.00396029
-Memory usage per processor = 22.5866 Mbytes
-Step Temp TotEng PotEng KinEng E_pair E_bond 2
- 0 282.10052 -5237.458 -6372.3765 1134.9186 -6442.7679 16.557152 292.14604
- 10 305.06198 -5058.8899 -6286.1847 1227.2948 -6413.0967 58.849896 103.38344
- 20 311.00592 -4999.0544 -6250.2623 1251.2079 -6417.0984 47.695274 36.699706
- 30 314.22398 -4993.6953 -6257.8498 1264.1545 -6421.9643 35.344163 10.563914
- 40 297.87524 -5020.8339 -6219.2158 1198.3819 -6389.8501 27.723201 3.8354392
- 50 304.02086 -5056.2539 -6279.3602 1223.1063 -6456.8181 55.459508 0.20679801
- 60 285.92594 -5104.0436 -6254.3523 1150.3086 -6435.5793 32.76729 0.69356508
- 70 277.835 -5163.9752 -6281.7332 1117.758 -6447.7015 39.627148 11.433632
- 80 267.51473 -5206.4042 -6282.6427 1076.2385 -6456.6352 31.611843 6.3553235
- 90 278.15513 -5245.383 -6364.4289 1119.0459 -6499.8037 28.849899 0.36938867
-SHAKE stats (type/ave/delta) on step 100
- 4 1.11098 8.97184e-05
- 6 0.996996 1.00568e-05
- 8 1.08 6.02345e-06
- 10 1.111 1.84257e-05
- 12 1.08 7.27136e-06
- 14 0.959996 0
- 18 0.957198 3.36077e-05
- 31 104.52 0.00306008
- 100 260.10505 -5292.6892 -6339.1178 1046.4286 -6471.6694 25.361885 0.2198687
-colvars: Saving collective variables state to "out.colvars.state".
-Loop time of 2.39102 on 1 procs for 100 steps with 2004 atoms
-
- Pair time (%) = 1.86583 (78.0347)
- Bond time (%) = 0.00628591 (0.262896)
-Kspace time (%) = 0.165128 (6.90614)
-Neigh time (%) = 0.314792 (13.1656)
- Comm time (%) = 0.0111108 (0.464687)
-Output time (%) = 0.000252724 (0.0105697)
-Modify time (%) = 0.0253747 (1.06125)
-Other time (%) = 0.0022521 (0.0941899)
-
-FFT time (% of Kspce) = 0.0274372 (16.6158)
-FFT Gflps 3d (1d only) = 1.99867 2.86506
-
-Nlocal: 2004 ave 2004 max 2004 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 11124 ave 11124 max 11124 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 708237 ave 708237 max 708237 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 708237
-Ave neighs/atom = 353.412
-Ave special neighs/atom = 2.34032
-Neighbor list builds = 12
-Dangerous builds = 2
-
-run 100
-PPPM initialization ...
- G vector (1/distance) = 0.268721
- grid = 15 15 15
- stencil order = 5
- estimated absolute RMS force accuracy = 0.01614
- estimated relative force accuracy = 4.86052e-05
- using single precision FFTs
- brick FFT buffer size/proc = 10648 3375 5808
-colvars: ----------------------------------------------------------------------
-colvars: Initializing the collective variables module, version 2012-03-23.
-colvars: # analysis = off [default]
-colvars: # colvarsTrajFrequency = 1
-colvars: # colvarsRestartFrequency = 1000
-colvars: # colvarsTrajAppend = off [default]
-colvars: The restart output state file will be "rest.colvars.state".
-colvars: The final output state file will be "out.colvars.state".
-colvars: The trajectory file will be "out.colvars.traj".
-colvars: ----------------------------------------------------------------------
-colvars: Initializing a new collective variable.
-colvars: # name = one
-colvars: Initializing a new "distance" component.
-colvars: # componentCoeff = 1 [default]
-colvars: # componentExp = 1 [default]
-colvars: # period = 0 [default]
-colvars: # wrapAround = 0 [default]
-colvars: # forceNoPBC = off [default]
-colvars: # oneSiteSystemForce = off [default]
-colvars: Initializing atom group "group1".
-colvars: Atom group "group1" defined, 4 initialized: total mass = 15.035.
-colvars: Initializing atom group "group2".
-colvars: Atom group "group2" defined, 1 initialized: total mass = 12.011.
-colvars: All components initialized.
-colvars: # width = 1 [default]
-colvars: # lowerBoundary = 0 [default]
-colvars: # lowerWallConstant = 0 [default]
-colvars: # upperBoundary = 0 [default]
-colvars: # upperWallConstant = 0 [default]
-colvars: # expandBoundaries = off [default]
-colvars: # extendedLagrangian = off [default]
-colvars: # outputValue = on [default]
-colvars: # outputVelocity = off [default]
-colvars: # outputSystemForce = off [default]
-colvars: # outputAppliedForce = off [default]
-colvars: ----------------------------------------------------------------------
-colvars: Initializing a new collective variable.
-colvars: # name = two
-colvars: Initializing a new "distance" component.
-colvars: # componentCoeff = 1 [default]
-colvars: # componentExp = 1 [default]
-colvars: # period = 0 [default]
-colvars: # wrapAround = 0 [default]
-colvars: # forceNoPBC = off [default]
-colvars: # oneSiteSystemForce = off [default]
-colvars: Initializing atom group "group1".
-colvars: Atom group "group1" defined, 4 initialized: total mass = 15.035.
-colvars: Initializing atom group "group2".
-colvars: Atom group "group2" defined, 1 initialized: total mass = 12.011.
-colvars: All components initialized.
-colvars: # width = 1 [default]
-colvars: # lowerBoundary = 0 [default]
-colvars: # lowerWallConstant = 0 [default]
-colvars: # upperBoundary = 0 [default]
-colvars: # upperWallConstant = 0 [default]
-colvars: # expandBoundaries = off [default]
-colvars: # extendedLagrangian = off [default]
-colvars: # outputValue = on [default]
-colvars: # outputVelocity = off [default]
-colvars: # outputSystemForce = off [default]
-colvars: # outputAppliedForce = off [default]
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables initialized, 2 in total.
-colvars: ----------------------------------------------------------------------
-colvars: Initializing a new "harmonic" instance.
-colvars: # name = h_pot
-colvars: # colvars = { one, two }
-colvars: # forceConstant = 100
-colvars: # centers = { 10, 10 }
-colvars: # targetCenters = { 10, 10 } [default]
-colvars: # targetForceConstant = 0 [default]
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables biases initialized, 1 in total.
-colvars: ----------------------------------------------------------------------
-colvars: Restarting from file "out.colvars.state".
-colvars: Restarting collective variable "one" from value: 10.0137
-colvars: Restarting collective variable "two" from value: 10.0649
-colvars: Restarting harmonic bias "h_pot".
-colvars: Reading current stage from the restart.
-colvars: # stage = 3900175693153042431
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables module initialized.
-colvars: ----------------------------------------------------------------------
-colvars: Initializing step number as firstTimestep.
-SHAKE stats (type/ave/delta) on step 100
- 4 1.11098 8.97184e-05
- 6 0.996996 1.00568e-05
- 8 1.08 6.02345e-06
- 10 1.111 1.84257e-05
- 12 1.08 7.27136e-06
- 14 0.959996 0
- 18 0.957198 3.36077e-05
- 31 104.52 0.00306008
-Memory usage per processor = 22.5866 Mbytes
-Step Temp TotEng PotEng KinEng E_pair E_bond 2
- 100 260.10505 -5292.6892 -6339.1178 1046.4286 -6471.6694 25.361885 0.2198687
- 110 266.26278 -5341.2103 -6412.412 1071.2018 -6552.7583 33.572968 1.9229782
- 120 262.66442 -5386.2494 -6442.9746 1056.7252 -6587.5499 29.859553 2.7124877
- 130 252.8344 -5422.5446 -6439.7226 1017.1781 -6580.4752 25.979049 1.2031628
- 140 253.85115 -5452.1905 -6473.4591 1021.2686 -6609.489 26.071514 0.30586247
- 150 261.31825 -5490.48 -6541.7895 1051.3095 -6646.6144 16.258548 6.9049974
- 160 255.7368 -5521.6048 -6550.4596 1028.8547 -6658.1517 19.717533 12.339821
- 170 253.42877 -5540.1003 -6559.6695 1019.5693 -6656.6878 23.293662 10.289878
- 180 248.51086 -5550.3244 -6550.1084 999.78404 -6661.4182 26.200056 3.4339065
- 190 250.8039 -5555.2614 -6564.2706 1009.0092 -6666.15 25.536594 3.3495152
-SHAKE stats (type/ave/delta) on step 200
- 4 1.111 1.8129e-06
- 6 0.997 7.7964e-07
- 8 1.08 1.08934e-06
- 10 1.111 2.96501e-07
- 12 1.08 4.69174e-07
- 14 0.960001 0
- 18 0.957201 3.76571e-06
- 31 104.52 0.000411068
- 200 251.50581 -5557.4209 -6569.2539 1011.833 -6674.0867 24.805164 7.1388858
-colvars: Saving collective variables state to "out.colvars.state".
-Loop time of 2.23495 on 1 procs for 100 steps with 2004 atoms
-
- Pair time (%) = 1.84544 (82.572)
- Bond time (%) = 0.00609159 (0.27256)
-Kspace time (%) = 0.163201 (7.30223)
-Neigh time (%) = 0.183405 (8.20622)
- Comm time (%) = 0.00959301 (0.429227)
-Output time (%) = 0.000245094 (0.0109664)
-Modify time (%) = 0.0247326 (1.10663)
-Other time (%) = 0.00223875 (0.10017)
-
-FFT time (% of Kspce) = 0.0272989 (16.7271)
-FFT Gflps 3d (1d only) = 2.0088 2.93901
-
-Nlocal: 2004 ave 2004 max 2004 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 11159 ave 11159 max 11159 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 708088 ave 708088 max 708088 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 708088
-Ave neighs/atom = 353.337
-Ave special neighs/atom = 2.34032
-Neighbor list builds = 7
-Dangerous builds = 0
-
-fix 2 all colvars peptide.colvars input out.colvars.state output out2
-
-run 100
-PPPM initialization ...
- G vector (1/distance) = 0.268721
- grid = 15 15 15
- stencil order = 5
- estimated absolute RMS force accuracy = 0.01614
- estimated relative force accuracy = 4.86052e-05
- using single precision FFTs
- brick FFT buffer size/proc = 10648 3375 5808
-colvars: ----------------------------------------------------------------------
-colvars: Initializing the collective variables module, version 2012-03-23.
-colvars: # analysis = off [default]
-colvars: # colvarsTrajFrequency = 1
-colvars: # colvarsRestartFrequency = 1000
-colvars: # colvarsTrajAppend = off [default]
-colvars: The restart output state file will be "rest.colvars.state".
-colvars: The final output state file will be "out2.colvars.state".
-colvars: The trajectory file will be "out2.colvars.traj".
-colvars: ----------------------------------------------------------------------
-colvars: Initializing a new collective variable.
-colvars: # name = one
-colvars: Initializing a new "distance" component.
-colvars: # componentCoeff = 1 [default]
-colvars: # componentExp = 1 [default]
-colvars: # period = 0 [default]
-colvars: # wrapAround = 0 [default]
-colvars: # forceNoPBC = off [default]
-colvars: # oneSiteSystemForce = off [default]
-colvars: Initializing atom group "group1".
-colvars: Atom group "group1" defined, 4 initialized: total mass = 15.035.
-colvars: Initializing atom group "group2".
-colvars: Atom group "group2" defined, 1 initialized: total mass = 12.011.
-colvars: All components initialized.
-colvars: # width = 1 [default]
-colvars: # lowerBoundary = 0 [default]
-colvars: # lowerWallConstant = 0 [default]
-colvars: # upperBoundary = 0 [default]
-colvars: # upperWallConstant = 0 [default]
-colvars: # expandBoundaries = off [default]
-colvars: # extendedLagrangian = off [default]
-colvars: # outputValue = on [default]
-colvars: # outputVelocity = off [default]
-colvars: # outputSystemForce = off [default]
-colvars: # outputAppliedForce = off [default]
-colvars: ----------------------------------------------------------------------
-colvars: Initializing a new collective variable.
-colvars: # name = two
-colvars: Initializing a new "distance" component.
-colvars: # componentCoeff = 1 [default]
-colvars: # componentExp = 1 [default]
-colvars: # period = 0 [default]
-colvars: # wrapAround = 0 [default]
-colvars: # forceNoPBC = off [default]
-colvars: # oneSiteSystemForce = off [default]
-colvars: Initializing atom group "group1".
-colvars: Atom group "group1" defined, 4 initialized: total mass = 15.035.
-colvars: Initializing atom group "group2".
-colvars: Atom group "group2" defined, 1 initialized: total mass = 12.011.
-colvars: All components initialized.
-colvars: # width = 1 [default]
-colvars: # lowerBoundary = 0 [default]
-colvars: # lowerWallConstant = 0 [default]
-colvars: # upperBoundary = 0 [default]
-colvars: # upperWallConstant = 0 [default]
-colvars: # expandBoundaries = off [default]
-colvars: # extendedLagrangian = off [default]
-colvars: # outputValue = on [default]
-colvars: # outputVelocity = off [default]
-colvars: # outputSystemForce = off [default]
-colvars: # outputAppliedForce = off [default]
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables initialized, 2 in total.
-colvars: ----------------------------------------------------------------------
-colvars: Initializing a new "harmonic" instance.
-colvars: # name = h_pot
-colvars: # colvars = { one, two }
-colvars: # forceConstant = 100
-colvars: # centers = { 10, 10 }
-colvars: # targetCenters = { 10, 10 } [default]
-colvars: # targetForceConstant = 0 [default]
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables biases initialized, 1 in total.
-colvars: ----------------------------------------------------------------------
-colvars: Restarting from file "out.colvars.state".
-colvars: Restarting collective variable "one" from value: 10.0128
-colvars: Restarting collective variable "two" from value: 9.62236
-colvars: Restarting harmonic bias "h_pot".
-colvars: Reading current stage from the restart.
-colvars: # stage = 3900175693153042431
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables module initialized.
-colvars: ----------------------------------------------------------------------
-colvars: Initializing step number as firstTimestep.
-SHAKE stats (type/ave/delta) on step 200
- 4 1.111 1.8129e-06
- 6 0.997 7.7964e-07
- 8 1.08 1.08934e-06
- 10 1.111 2.96501e-07
- 12 1.08 4.69174e-07
- 14 0.960001 0
- 18 0.957201 3.76571e-06
- 31 104.52 0.000411068
-Memory usage per processor = 22.5866 Mbytes
-Step Temp TotEng PotEng KinEng E_pair E_bond 2
- 200 251.50581 -5557.4209 -6569.2539 1011.833 -6674.0867 24.805164 7.1388858
- 210 253.15043 -5538.5668 -6557.0163 1018.4495 -6672.041 37.67158 0.61296982
- 220 245.19746 -5522.5242 -6508.9781 986.4539 -6628.1999 36.656356 0.048624555
- 230 258.65299 -5495.7177 -6536.3046 1040.5868 -6658.0952 34.855726 0.22046598
- 240 260.80143 -5469.8517 -6519.0819 1049.2302 -6624.1723 31.576409 3.7570726
- 250 269.06507 -5438.3971 -6520.8727 1082.4757 -6616.3871 25.444125 8.6640978
- 260 266.10282 -5397.3162 -6467.8744 1070.5583 -6580.628 26.873936 8.3330854
- 270 272.81993 -5350.8393 -6448.4211 1097.5819 -6563.8139 23.113421 10.972906
- 280 279.52079 -5307.9855 -6432.5256 1124.5401 -6557.7274 33.641095 8.5474821
- 290 286.81184 -5260.8728 -6414.7455 1153.8727 -6515.5418 28.572468 5.9092648
-SHAKE stats (type/ave/delta) on step 300
- 4 1.111 1.79733e-05
- 6 0.997005 1.02622e-05
- 8 1.08 1.84996e-05
- 10 1.111 9.98595e-06
- 12 1.08 8.83195e-06
- 14 0.960008 0
- 18 0.957203 1.84801e-05
- 31 104.52 0.00169221
- 300 291.51842 -5216.3285 -6389.1362 1172.8077 -6503.1141 27.877464 2.2482411
-colvars: Saving collective variables state to "out2.colvars.state".
-Loop time of 2.25031 on 1 procs for 100 steps with 2004 atoms
-
- Pair time (%) = 1.83745 (81.6533)
- Bond time (%) = 0.00609803 (0.270987)
-Kspace time (%) = 0.162178 (7.20694)
-Neigh time (%) = 0.207886 (9.23812)
- Comm time (%) = 0.00977254 (0.434276)
-Output time (%) = 0.000240803 (0.0107009)
-Modify time (%) = 0.024461 (1.08701)
-Other time (%) = 0.00221944 (0.0986283)
-
-FFT time (% of Kspce) = 0.0273609 (16.8709)
-FFT Gflps 3d (1d only) = 2.00425 2.94806
-
-Nlocal: 2004 ave 2004 max 2004 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 11292 ave 11292 max 11292 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 708145 ave 708145 max 708145 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 708145
-Ave neighs/atom = 353.366
-Ave special neighs/atom = 2.34032
-Neighbor list builds = 8
-Dangerous builds = 0
-
diff --git a/examples/USER/colvars/log.peptide-colvars-4 b/examples/USER/colvars/log.peptide-colvars-4
deleted file mode 100644
index 4b7c045c4c..0000000000
--- a/examples/USER/colvars/log.peptide-colvars-4
+++ /dev/null
@@ -1,516 +0,0 @@
-LAMMPS (21 May 2012-ICMS)
-# Solvated 5-mer peptide
-
-units real
-atom_style full
-
-pair_style lj/charmm/coul/long 8.0 10.0 10.0
-bond_style harmonic
-angle_style charmm
-dihedral_style charmm
-improper_style harmonic
-kspace_style pppm 0.0001
-
-read_data data.peptide
- 3 = max bonds/atom
- 6 = max angles/atom
- 14 = max dihedrals/atom
- 1 = max impropers/atom
- orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
- 1 by 2 by 2 MPI processor grid
- 2004 atoms
- 2004 velocities
- 1365 bonds
- 786 angles
- 207 dihedrals
- 12 impropers
- 4 = max # of 1-2 neighbors
- 7 = max # of 1-3 neighbors
- 14 = max # of 1-4 neighbors
- 18 = max # of special neighbors
-
-neighbor 2.0 bin
-neigh_modify delay 5
-
-timestep 2.0
-
-group peptide type <= 12
-84 atoms in group peptide
-group one id 2 4 5 6
-4 atoms in group one
-group two id 80 82 83 84
-4 atoms in group two
-group ref id 37
-1 atoms in group ref
-group colvar union one two ref
-9 atoms in group colvar
-
-fix 1 all nvt temp 275.0 275.0 100.0 tchain 1
-
-shell "rm -f out*.colvars.*"
-fix 2 all colvars peptide.colvars
-fix 2a ref setforce 0.0 0.0 0.0
-
-fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
- 19 = # of size 2 clusters
- 6 = # of size 3 clusters
- 3 = # of size 4 clusters
- 640 = # of frozen angles
-
-#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz
-#dump_modify 1 sort id
-
-thermo_style custom step temp etotal pe ke epair ebond f_2
-thermo 10
-
-
-run 100
-PPPM initialization ...
- G vector (1/distance) = 0.268721
- grid = 15 15 15
- stencil order = 5
- estimated absolute RMS force accuracy = 0.01614
- estimated relative force accuracy = 4.86052e-05
- using single precision FFTs
- brick FFT buffer size/proc = 4312 960 3696
-colvars: ----------------------------------------------------------------------
-colvars: Initializing the collective variables module, version 2012-03-23.
-colvars: # analysis = off [default]
-colvars: # colvarsTrajFrequency = 1
-colvars: # colvarsRestartFrequency = 1000
-colvars: # colvarsTrajAppend = off [default]
-colvars: The restart output state file will be "rest.colvars.state".
-colvars: The final output state file will be "out.colvars.state".
-colvars: The trajectory file will be "out.colvars.traj".
-colvars: ----------------------------------------------------------------------
-colvars: Initializing a new collective variable.
-colvars: # name = one
-colvars: Initializing a new "distance" component.
-colvars: # componentCoeff = 1 [default]
-colvars: # componentExp = 1 [default]
-colvars: # period = 0 [default]
-colvars: # wrapAround = 0 [default]
-colvars: # forceNoPBC = off [default]
-colvars: # oneSiteSystemForce = off [default]
-colvars: Initializing atom group "group1".
-colvars: Atom group "group1" defined, 4 initialized: total mass = 15.035.
-colvars: Initializing atom group "group2".
-colvars: Atom group "group2" defined, 1 initialized: total mass = 12.011.
-colvars: All components initialized.
-colvars: # width = 1 [default]
-colvars: # lowerBoundary = 0 [default]
-colvars: # lowerWallConstant = 0 [default]
-colvars: # upperBoundary = 0 [default]
-colvars: # upperWallConstant = 0 [default]
-colvars: # expandBoundaries = off [default]
-colvars: # extendedLagrangian = off [default]
-colvars: # outputValue = on [default]
-colvars: # outputVelocity = off [default]
-colvars: # outputSystemForce = off [default]
-colvars: # outputAppliedForce = off [default]
-colvars: ----------------------------------------------------------------------
-colvars: Initializing a new collective variable.
-colvars: # name = two
-colvars: Initializing a new "distance" component.
-colvars: # componentCoeff = 1 [default]
-colvars: # componentExp = 1 [default]
-colvars: # period = 0 [default]
-colvars: # wrapAround = 0 [default]
-colvars: # forceNoPBC = off [default]
-colvars: # oneSiteSystemForce = off [default]
-colvars: Initializing atom group "group1".
-colvars: Atom group "group1" defined, 4 initialized: total mass = 15.035.
-colvars: Initializing atom group "group2".
-colvars: Atom group "group2" defined, 1 initialized: total mass = 12.011.
-colvars: All components initialized.
-colvars: # width = 1 [default]
-colvars: # lowerBoundary = 0 [default]
-colvars: # lowerWallConstant = 0 [default]
-colvars: # upperBoundary = 0 [default]
-colvars: # upperWallConstant = 0 [default]
-colvars: # expandBoundaries = off [default]
-colvars: # extendedLagrangian = off [default]
-colvars: # outputValue = on [default]
-colvars: # outputVelocity = off [default]
-colvars: # outputSystemForce = off [default]
-colvars: # outputAppliedForce = off [default]
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables initialized, 2 in total.
-colvars: ----------------------------------------------------------------------
-colvars: Initializing a new "harmonic" instance.
-colvars: # name = h_pot
-colvars: # colvars = { one, two }
-colvars: # forceConstant = 100
-colvars: # centers = { 10, 10 }
-colvars: # targetCenters = { 10, 10 } [default]
-colvars: # targetForceConstant = 0 [default]
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables biases initialized, 1 in total.
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables module initialized.
-colvars: ----------------------------------------------------------------------
-SHAKE stats (type/ave/delta) on step 0
- 4 1.111 1.44264e-05
- 6 0.996998 7.26967e-06
- 8 1.08 1.32536e-05
- 10 1.111 1.22749e-05
- 12 1.08 1.11767e-05
- 14 0.96 0
- 18 0.957206 4.37979e-05
- 31 104.519 0.00396029
-Memory usage per processor = 10.1924 Mbytes
-Step Temp TotEng PotEng KinEng E_pair E_bond 2
- 0 282.10052 -5237.458 -6372.3765 1134.9186 -6442.7679 16.557152 292.14604
- 10 305.06198 -5058.8898 -6286.1847 1227.2948 -6413.0967 58.849896 103.38344
- 20 311.00592 -4999.0545 -6250.2624 1251.2079 -6417.0984 47.695274 36.699706
- 30 314.22398 -4993.6953 -6257.8498 1264.1545 -6421.9643 35.344162 10.563914
- 40 297.87524 -5020.8339 -6219.2157 1198.3819 -6389.85 27.723201 3.8354392
- 50 304.02086 -5056.254 -6279.3603 1223.1063 -6456.8182 55.459508 0.206798
- 60 285.92594 -5104.0436 -6254.3523 1150.3086 -6435.5793 32.767289 0.69356507
- 70 277.835 -5163.9751 -6281.7331 1117.758 -6447.7014 39.627147 11.433632
- 80 267.51474 -5206.4042 -6282.6428 1076.2385 -6456.6352 31.611843 6.3553237
- 90 278.15513 -5245.383 -6364.4289 1119.0459 -6499.8036 28.849898 0.36938879
-SHAKE stats (type/ave/delta) on step 100
- 4 1.11098 8.97184e-05
- 6 0.996996 1.00568e-05
- 8 1.08 6.02345e-06
- 10 1.111 1.84257e-05
- 12 1.08 7.27136e-06
- 14 0.959996 0
- 18 0.957198 3.36077e-05
- 31 104.52 0.00306008
- 100 260.10504 -5292.6891 -6339.1176 1046.4286 -6471.6693 25.361886 0.21986866
-colvars: Saving collective variables state to "out.colvars.state".
-Loop time of 0.686681 on 4 procs for 100 steps with 2004 atoms
-
- Pair time (%) = 0.47104 (68.5966)
- Bond time (%) = 0.00184608 (0.26884)
-Kspace time (%) = 0.0808357 (11.7719)
-Neigh time (%) = 0.0772016 (11.2427)
- Comm time (%) = 0.0293136 (4.26888)
-Output time (%) = 0.000323951 (0.0471764)
-Modify time (%) = 0.0247293 (3.60128)
-Other time (%) = 0.00139064 (0.202516)
-
-FFT time (% of Kspce) = 0.0117171 (14.4949)
-FFT Gflps 3d (1d only) = 4.68018 10.009
-
-Nlocal: 501 ave 513 max 489 min
-Histogram: 1 0 0 0 1 1 0 0 0 1
-Nghost: 6563.25 ave 6596 max 6519 min
-Histogram: 1 0 1 0 0 0 0 0 0 2
-Neighs: 177059 ave 181741 max 172943 min
-Histogram: 1 0 1 0 0 0 1 0 0 1
-
-Total # of neighbors = 708237
-Ave neighs/atom = 353.412
-Ave special neighs/atom = 2.34032
-Neighbor list builds = 12
-Dangerous builds = 2
-
-run 100
-PPPM initialization ...
- G vector (1/distance) = 0.268721
- grid = 15 15 15
- stencil order = 5
- estimated absolute RMS force accuracy = 0.01614
- estimated relative force accuracy = 4.86052e-05
- using single precision FFTs
- brick FFT buffer size/proc = 4312 960 3696
-colvars: ----------------------------------------------------------------------
-colvars: Initializing the collective variables module, version 2012-03-23.
-colvars: # analysis = off [default]
-colvars: # colvarsTrajFrequency = 1
-colvars: # colvarsRestartFrequency = 1000
-colvars: # colvarsTrajAppend = off [default]
-colvars: The restart output state file will be "rest.colvars.state".
-colvars: The final output state file will be "out.colvars.state".
-colvars: The trajectory file will be "out.colvars.traj".
-colvars: ----------------------------------------------------------------------
-colvars: Initializing a new collective variable.
-colvars: # name = one
-colvars: Initializing a new "distance" component.
-colvars: # componentCoeff = 1 [default]
-colvars: # componentExp = 1 [default]
-colvars: # period = 0 [default]
-colvars: # wrapAround = 0 [default]
-colvars: # forceNoPBC = off [default]
-colvars: # oneSiteSystemForce = off [default]
-colvars: Initializing atom group "group1".
-colvars: Atom group "group1" defined, 4 initialized: total mass = 15.035.
-colvars: Initializing atom group "group2".
-colvars: Atom group "group2" defined, 1 initialized: total mass = 12.011.
-colvars: All components initialized.
-colvars: # width = 1 [default]
-colvars: # lowerBoundary = 0 [default]
-colvars: # lowerWallConstant = 0 [default]
-colvars: # upperBoundary = 0 [default]
-colvars: # upperWallConstant = 0 [default]
-colvars: # expandBoundaries = off [default]
-colvars: # extendedLagrangian = off [default]
-colvars: # outputValue = on [default]
-colvars: # outputVelocity = off [default]
-colvars: # outputSystemForce = off [default]
-colvars: # outputAppliedForce = off [default]
-colvars: ----------------------------------------------------------------------
-colvars: Initializing a new collective variable.
-colvars: # name = two
-colvars: Initializing a new "distance" component.
-colvars: # componentCoeff = 1 [default]
-colvars: # componentExp = 1 [default]
-colvars: # period = 0 [default]
-colvars: # wrapAround = 0 [default]
-colvars: # forceNoPBC = off [default]
-colvars: # oneSiteSystemForce = off [default]
-colvars: Initializing atom group "group1".
-colvars: Atom group "group1" defined, 4 initialized: total mass = 15.035.
-colvars: Initializing atom group "group2".
-colvars: Atom group "group2" defined, 1 initialized: total mass = 12.011.
-colvars: All components initialized.
-colvars: # width = 1 [default]
-colvars: # lowerBoundary = 0 [default]
-colvars: # lowerWallConstant = 0 [default]
-colvars: # upperBoundary = 0 [default]
-colvars: # upperWallConstant = 0 [default]
-colvars: # expandBoundaries = off [default]
-colvars: # extendedLagrangian = off [default]
-colvars: # outputValue = on [default]
-colvars: # outputVelocity = off [default]
-colvars: # outputSystemForce = off [default]
-colvars: # outputAppliedForce = off [default]
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables initialized, 2 in total.
-colvars: ----------------------------------------------------------------------
-colvars: Initializing a new "harmonic" instance.
-colvars: # name = h_pot
-colvars: # colvars = { one, two }
-colvars: # forceConstant = 100
-colvars: # centers = { 10, 10 }
-colvars: # targetCenters = { 10, 10 } [default]
-colvars: # targetForceConstant = 0 [default]
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables biases initialized, 1 in total.
-colvars: ----------------------------------------------------------------------
-colvars: Restarting from file "out.colvars.state".
-colvars: Restarting collective variable "one" from value: 10.0137
-colvars: Restarting collective variable "two" from value: 10.0649
-colvars: Restarting harmonic bias "h_pot".
-colvars: Reading current stage from the restart.
-colvars: # stage = 8103505641670189088
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables module initialized.
-colvars: ----------------------------------------------------------------------
-colvars: Initializing step number as firstTimestep.
-SHAKE stats (type/ave/delta) on step 100
- 4 1.11098 8.97184e-05
- 6 0.996996 1.00568e-05
- 8 1.08 6.02345e-06
- 10 1.111 1.84257e-05
- 12 1.08 7.27136e-06
- 14 0.959996 0
- 18 0.957198 3.36077e-05
- 31 104.52 0.00306008
-Memory usage per processor = 10.1967 Mbytes
-Step Temp TotEng PotEng KinEng E_pair E_bond 2
- 100 260.10504 -5292.6891 -6339.1176 1046.4286 -6471.6693 25.361886 0.21986866
- 110 266.26278 -5341.2101 -6412.4119 1071.2018 -6552.7582 33.572969 1.9229778
- 120 262.66442 -5386.2494 -6442.9746 1056.7252 -6587.5499 29.859555 2.7124877
- 130 252.83442 -5422.5444 -6439.7226 1017.1781 -6580.4752 25.979048 1.2031628
- 140 253.85116 -5452.1905 -6473.4591 1021.2686 -6609.489 26.071518 0.30586252
- 150 261.31828 -5490.48 -6541.7895 1051.3096 -6646.6145 16.25855 6.9049978
- 160 255.73681 -5521.6048 -6550.4596 1028.8548 -6658.1518 19.717536 12.339819
- 170 253.42879 -5540.1004 -6559.6697 1019.5694 -6656.688 23.293657 10.289879
- 180 248.51083 -5550.3244 -6550.1084 999.78393 -6661.4181 26.200057 3.433906
- 190 250.80387 -5555.2613 -6564.2703 1009.009 -6666.1497 25.536596 3.3495164
-SHAKE stats (type/ave/delta) on step 200
- 4 1.111 1.8129e-06
- 6 0.997 7.79639e-07
- 8 1.08 1.08934e-06
- 10 1.111 2.96501e-07
- 12 1.08 4.69175e-07
- 14 0.960001 0
- 18 0.957201 3.76571e-06
- 31 104.52 0.000411069
- 200 251.50575 -5557.4209 -6569.2537 1011.8328 -6674.0864 24.805164 7.1388874
-colvars: Saving collective variables state to "out.colvars.state".
-Loop time of 0.653275 on 4 procs for 100 steps with 2004 atoms
-
- Pair time (%) = 0.47279 (72.3723)
- Bond time (%) = 0.00182116 (0.278774)
-Kspace time (%) = 0.079544 (12.1762)
-Neigh time (%) = 0.0451868 (6.91696)
- Comm time (%) = 0.027427 (4.19838)
-Output time (%) = 0.000316501 (0.0484483)
-Modify time (%) = 0.0247022 (3.78129)
-Other time (%) = 0.00148731 (0.227671)
-
-FFT time (% of Kspce) = 0.0109947 (13.8221)
-FFT Gflps 3d (1d only) = 4.98769 10.1728
-
-Nlocal: 501 ave 513 max 481 min
-Histogram: 1 0 0 0 0 0 1 0 1 1
-Nghost: 6556.5 ave 6608 max 6514 min
-Histogram: 2 0 0 0 0 0 0 1 0 1
-Neighs: 177022 ave 182261 max 172093 min
-Histogram: 2 0 0 0 0 0 0 0 1 1
-
-Total # of neighbors = 708086
-Ave neighs/atom = 353.336
-Ave special neighs/atom = 2.34032
-Neighbor list builds = 7
-Dangerous builds = 0
-
-fix 2 all colvars peptide.colvars input out.colvars.state output out2
-
-run 100
-PPPM initialization ...
- G vector (1/distance) = 0.268721
- grid = 15 15 15
- stencil order = 5
- estimated absolute RMS force accuracy = 0.01614
- estimated relative force accuracy = 4.86052e-05
- using single precision FFTs
- brick FFT buffer size/proc = 4312 960 3696
-colvars: ----------------------------------------------------------------------
-colvars: Initializing the collective variables module, version 2012-03-23.
-colvars: # analysis = off [default]
-colvars: # colvarsTrajFrequency = 1
-colvars: # colvarsRestartFrequency = 1000
-colvars: # colvarsTrajAppend = off [default]
-colvars: The restart output state file will be "rest.colvars.state".
-colvars: The final output state file will be "out2.colvars.state".
-colvars: The trajectory file will be "out2.colvars.traj".
-colvars: ----------------------------------------------------------------------
-colvars: Initializing a new collective variable.
-colvars: # name = one
-colvars: Initializing a new "distance" component.
-colvars: # componentCoeff = 1 [default]
-colvars: # componentExp = 1 [default]
-colvars: # period = 0 [default]
-colvars: # wrapAround = 0 [default]
-colvars: # forceNoPBC = off [default]
-colvars: # oneSiteSystemForce = off [default]
-colvars: Initializing atom group "group1".
-colvars: Atom group "group1" defined, 4 initialized: total mass = 15.035.
-colvars: Initializing atom group "group2".
-colvars: Atom group "group2" defined, 1 initialized: total mass = 12.011.
-colvars: All components initialized.
-colvars: # width = 1 [default]
-colvars: # lowerBoundary = 0 [default]
-colvars: # lowerWallConstant = 0 [default]
-colvars: # upperBoundary = 0 [default]
-colvars: # upperWallConstant = 0 [default]
-colvars: # expandBoundaries = off [default]
-colvars: # extendedLagrangian = off [default]
-colvars: # outputValue = on [default]
-colvars: # outputVelocity = off [default]
-colvars: # outputSystemForce = off [default]
-colvars: # outputAppliedForce = off [default]
-colvars: ----------------------------------------------------------------------
-colvars: Initializing a new collective variable.
-colvars: # name = two
-colvars: Initializing a new "distance" component.
-colvars: # componentCoeff = 1 [default]
-colvars: # componentExp = 1 [default]
-colvars: # period = 0 [default]
-colvars: # wrapAround = 0 [default]
-colvars: # forceNoPBC = off [default]
-colvars: # oneSiteSystemForce = off [default]
-colvars: Initializing atom group "group1".
-colvars: Atom group "group1" defined, 4 initialized: total mass = 15.035.
-colvars: Initializing atom group "group2".
-colvars: Atom group "group2" defined, 1 initialized: total mass = 12.011.
-colvars: All components initialized.
-colvars: # width = 1 [default]
-colvars: # lowerBoundary = 0 [default]
-colvars: # lowerWallConstant = 0 [default]
-colvars: # upperBoundary = 0 [default]
-colvars: # upperWallConstant = 0 [default]
-colvars: # expandBoundaries = off [default]
-colvars: # extendedLagrangian = off [default]
-colvars: # outputValue = on [default]
-colvars: # outputVelocity = off [default]
-colvars: # outputSystemForce = off [default]
-colvars: # outputAppliedForce = off [default]
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables initialized, 2 in total.
-colvars: ----------------------------------------------------------------------
-colvars: Initializing a new "harmonic" instance.
-colvars: # name = h_pot
-colvars: # colvars = { one, two }
-colvars: # forceConstant = 100
-colvars: # centers = { 10, 10 }
-colvars: # targetCenters = { 10, 10 } [default]
-colvars: # targetForceConstant = 0 [default]
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables biases initialized, 1 in total.
-colvars: ----------------------------------------------------------------------
-colvars: Restarting from file "out.colvars.state".
-colvars: Restarting collective variable "one" from value: 10.0128
-colvars: Restarting collective variable "two" from value: 9.62236
-colvars: Restarting harmonic bias "h_pot".
-colvars: Reading current stage from the restart.
-colvars: # stage = 8103505641670189088
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables module initialized.
-colvars: ----------------------------------------------------------------------
-colvars: Initializing step number as firstTimestep.
-SHAKE stats (type/ave/delta) on step 200
- 4 1.111 1.8129e-06
- 6 0.997 7.79639e-07
- 8 1.08 1.08934e-06
- 10 1.111 2.96501e-07
- 12 1.08 4.69175e-07
- 14 0.960001 0
- 18 0.957201 3.76571e-06
- 31 104.52 0.000411069
-Memory usage per processor = 10.201 Mbytes
-Step Temp TotEng PotEng KinEng E_pair E_bond 2
- 200 251.50575 -5557.4209 -6569.2537 1011.8328 -6674.0864 24.805164 7.1388874
- 210 253.15047 -5538.5669 -6557.0165 1018.4497 -6672.0412 37.671574 0.61297094
- 220 245.19752 -5522.5242 -6508.9784 986.45412 -6628.2001 36.656348 0.048624447
- 230 258.65297 -5495.7177 -6536.3044 1040.5868 -6658.0951 34.855726 0.22046446
- 240 260.8016 -5469.8518 -6519.0827 1049.2309 -6624.173 31.576408 3.757081
- 250 269.06524 -5438.3971 -6520.8735 1082.4764 -6616.3878 25.444134 8.6641098
- 260 266.10241 -5397.317 -6467.8736 1070.5566 -6580.6272 26.87393 8.333095
- 270 272.82004 -5350.8402 -6448.4225 1097.5823 -6563.8152 23.113398 10.972914
- 280 279.52006 -5307.9867 -6432.5238 1124.5371 -6557.7256 33.641067 8.5474809
- 290 286.81221 -5260.8707 -6414.7449 1153.8742 -6515.5413 28.572449 5.9092582
-SHAKE stats (type/ave/delta) on step 300
- 4 1.111 1.79733e-05
- 6 0.997005 1.02621e-05
- 8 1.08 1.84996e-05
- 10 1.111 9.98591e-06
- 12 1.08 8.83192e-06
- 14 0.960008 0
- 18 0.957203 1.84805e-05
- 31 104.52 0.00169223
- 300 291.51901 -5216.3298 -6389.1399 1172.8101 -6503.1178 27.877408 2.2482392
-colvars: Saving collective variables state to "out2.colvars.state".
-Loop time of 0.662081 on 4 procs for 100 steps with 2004 atoms
-
- Pair time (%) = 0.47307 (71.452)
- Bond time (%) = 0.00178617 (0.269781)
-Kspace time (%) = 0.0802494 (12.1208)
-Neigh time (%) = 0.0528576 (7.98355)
- Comm time (%) = 0.0277618 (4.19311)
-Output time (%) = 0.000293612 (0.0443469)
-Modify time (%) = 0.0245907 (3.71416)
-Other time (%) = 0.00147164 (0.222275)
-
-FFT time (% of Kspce) = 0.011487 (14.3141)
-FFT Gflps 3d (1d only) = 4.77392 9.91625
-
-Nlocal: 501 ave 514 max 471 min
-Histogram: 1 0 0 0 0 0 0 0 1 2
-Nghost: 6609.75 ave 6681 max 6555 min
-Histogram: 1 1 0 0 0 1 0 0 0 1
-Neighs: 177036 ave 180240 max 169752 min
-Histogram: 1 0 0 0 0 0 0 0 1 2
-
-Total # of neighbors = 708146
-Ave neighs/atom = 353.366
-Ave special neighs/atom = 2.34032
-Neighbor list builds = 8
-Dangerous builds = 0
-
diff --git a/examples/USER/colvars/log.peptide-colvars2-1 b/examples/USER/colvars/log.peptide-colvars2-1
deleted file mode 100644
index 21b4ce5f27..0000000000
--- a/examples/USER/colvars/log.peptide-colvars2-1
+++ /dev/null
@@ -1,182 +0,0 @@
-LAMMPS (21 May 2012-ICMS)
-# Solvated 5-mer peptide
-
-units real
-atom_style full
-
-pair_style lj/charmm/coul/long 8.0 10.0 10.0
-bond_style harmonic
-angle_style charmm
-dihedral_style charmm
-improper_style harmonic
-kspace_style pppm 0.0001
-
-read_data data.peptide
- 3 = max bonds/atom
- 6 = max angles/atom
- 14 = max dihedrals/atom
- 1 = max impropers/atom
- orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
- 1 by 1 by 1 MPI processor grid
- 2004 atoms
- 2004 velocities
- 1365 bonds
- 786 angles
- 207 dihedrals
- 12 impropers
- 4 = max # of 1-2 neighbors
- 7 = max # of 1-3 neighbors
- 14 = max # of 1-4 neighbors
- 18 = max # of special neighbors
-
-neighbor 2.0 bin
-neigh_modify delay 5
-
-timestep 2.0
-
-group peptide type <= 12
-84 atoms in group peptide
-group one id 2 4 5 6
-4 atoms in group one
-group two id 80 82 83 84
-4 atoms in group two
-group ref id 37
-1 atoms in group ref
-group colvar union one two ref
-9 atoms in group colvar
-
-fix 1 all nvt temp 275.0 275.0 100.0 tchain 1
-
-shell "rm -f peptide2.colvars.*"
-fix 2 all colvars peptide.colvars2 output peptide2
-
-fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
- 19 = # of size 2 clusters
- 6 = # of size 3 clusters
- 3 = # of size 4 clusters
- 640 = # of frozen angles
-
-#dump 1 colvar custom 1 dump.colvar2.lammpstrj id xu yu zu fx fy fz
-#dump_modify 1 sort id
-
-thermo_style custom step temp etotal pe ke epair ebond f_2
-thermo 10
-
-
-run 100
-PPPM initialization ...
- G vector (1/distance) = 0.268721
- grid = 15 15 15
- stencil order = 5
- estimated absolute RMS force accuracy = 0.01614
- estimated relative force accuracy = 4.86052e-05
- using single precision FFTs
- brick FFT buffer size/proc = 10648 3375 5808
-colvars: ----------------------------------------------------------------------
-colvars: Initializing the collective variables module, version 2012-03-23.
-colvars: # analysis = off [default]
-colvars: # colvarsTrajFrequency = 1
-colvars: # colvarsRestartFrequency = 1000
-colvars: # colvarsTrajAppend = off [default]
-colvars: The restart output state file will be "rest.colvars.state".
-colvars: The final output state file will be "peptide2.colvars.state".
-colvars: The trajectory file will be "peptide2.colvars.traj".
-colvars: ----------------------------------------------------------------------
-colvars: Initializing a new collective variable.
-colvars: # name = one
-colvars: Initializing a new "distance" component.
-colvars: # componentCoeff = 1 [default]
-colvars: # componentExp = 1 [default]
-colvars: # period = 0 [default]
-colvars: # wrapAround = 0 [default]
-colvars: # forceNoPBC = off [default]
-colvars: # oneSiteSystemForce = off [default]
-colvars: Initializing atom group "group1".
-colvars: Atom group "group1" defined, 4 initialized: total mass = 15.035.
-colvars: Initializing atom group "group2".
-colvars: Atom group "group2" defined, 4 initialized: total mass = 15.035.
-colvars: All components initialized.
-colvars: # width = 1 [default]
-colvars: # lowerBoundary = 0 [default]
-colvars: # lowerWallConstant = 0 [default]
-colvars: # upperBoundary = 0 [default]
-colvars: # upperWallConstant = 0 [default]
-colvars: # expandBoundaries = off [default]
-colvars: # extendedLagrangian = off [default]
-colvars: # outputValue = on [default]
-colvars: # outputVelocity = off [default]
-colvars: # outputSystemForce = off [default]
-colvars: # outputAppliedForce = off [default]
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables initialized, 1 in total.
-colvars: ----------------------------------------------------------------------
-colvars: Initializing a new "harmonic" instance.
-colvars: # name = h_pot
-colvars: # colvars = { one }
-colvars: # forceConstant = 100
-colvars: # centers = { 10 }
-colvars: # targetCenters = { 10 } [default]
-colvars: # targetForceConstant = 0 [default]
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables biases initialized, 1 in total.
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables module initialized.
-colvars: ----------------------------------------------------------------------
-SHAKE stats (type/ave/delta) on step 0
- 4 1.111 1.44264e-05
- 6 0.996998 7.26967e-06
- 8 1.08 1.32536e-05
- 10 1.111 1.22749e-05
- 12 1.08 1.11767e-05
- 14 0.96 0
- 18 0.957206 4.37979e-05
- 31 104.519 0.00396029
-Memory usage per processor = 22.5865 Mbytes
-Step Temp TotEng PotEng KinEng E_pair E_bond 2
- 0 282.10052 -5237.458 -6372.3765 1134.9186 -6442.7679 16.557152 273.74323
- 10 333.47973 -4982.3893 -6324.0116 1341.6223 -6400.4169 21.367753 12.393269
- 20 309.56974 -4999.4934 -6244.9234 1245.43 -6401.697 43.595449 13.004392
- 30 316.97689 -5025.5598 -6300.7895 1275.2297 -6422.5335 27.323113 6.7588862
- 40 297.5581 -5088.2156 -6285.3215 1197.106 -6395.3714 13.676872 25.625156
- 50 296.80003 -5117.2926 -6311.3488 1194.0562 -6451.8274 30.631279 5.3320296
- 60 281.72797 -5188.4941 -6321.9139 1133.4198 -6427.8834 26.287652 20.573958
- 70 277.26045 -5224.8417 -6340.2882 1115.4465 -6447.8496 27.742888 0.69414894
- 80 268.01458 -5281.8503 -6360.0997 1078.2494 -6496.6064 20.300731 5.2606438
- 90 270.43386 -5334.0846 -6422.067 1087.9824 -6563.2486 39.845993 1.1832496
-SHAKE stats (type/ave/delta) on step 100
- 4 1.11096 0.000191466
- 6 0.996989 3.5552e-05
- 8 1.08 9.1e-06
- 10 1.111 1.58547e-05
- 12 1.08 5.80613e-06
- 14 0.959997 0
- 18 0.957198 2.92453e-05
- 31 104.52 0.00239929
- 100 260.3562 -5387.2263 -6434.6653 1047.439 -6534.1923 20.24674 0.075048834
-colvars: Saving collective variables state to "peptide2.colvars.state".
-Loop time of 2.37975 on 1 procs for 100 steps with 2004 atoms
-
- Pair time (%) = 1.83713 (77.1984)
- Bond time (%) = 0.00636029 (0.267267)
-Kspace time (%) = 0.162295 (6.81981)
-Neigh time (%) = 0.336338 (14.1333)
- Comm time (%) = 0.0106671 (0.448243)
-Output time (%) = 0.000264168 (0.0111006)
-Modify time (%) = 0.024472 (1.02834)
-Other time (%) = 0.00222516 (0.0935038)
-
-FFT time (% of Kspce) = 0.028162 (17.3524)
-FFT Gflps 3d (1d only) = 1.94723 2.85015
-
-Nlocal: 2004 ave 2004 max 2004 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 11143 ave 11143 max 11143 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 708233 ave 708233 max 708233 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 708233
-Ave neighs/atom = 353.41
-Ave special neighs/atom = 2.34032
-Neighbor list builds = 13
-Dangerous builds = 1
diff --git a/examples/USER/colvars/log.peptide-colvars2-4 b/examples/USER/colvars/log.peptide-colvars2-4
deleted file mode 100644
index 38e6cc9384..0000000000
--- a/examples/USER/colvars/log.peptide-colvars2-4
+++ /dev/null
@@ -1,182 +0,0 @@
-LAMMPS (21 May 2012-ICMS)
-# Solvated 5-mer peptide
-
-units real
-atom_style full
-
-pair_style lj/charmm/coul/long 8.0 10.0 10.0
-bond_style harmonic
-angle_style charmm
-dihedral_style charmm
-improper_style harmonic
-kspace_style pppm 0.0001
-
-read_data data.peptide
- 3 = max bonds/atom
- 6 = max angles/atom
- 14 = max dihedrals/atom
- 1 = max impropers/atom
- orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
- 1 by 2 by 2 MPI processor grid
- 2004 atoms
- 2004 velocities
- 1365 bonds
- 786 angles
- 207 dihedrals
- 12 impropers
- 4 = max # of 1-2 neighbors
- 7 = max # of 1-3 neighbors
- 14 = max # of 1-4 neighbors
- 18 = max # of special neighbors
-
-neighbor 2.0 bin
-neigh_modify delay 5
-
-timestep 2.0
-
-group peptide type <= 12
-84 atoms in group peptide
-group one id 2 4 5 6
-4 atoms in group one
-group two id 80 82 83 84
-4 atoms in group two
-group ref id 37
-1 atoms in group ref
-group colvar union one two ref
-9 atoms in group colvar
-
-fix 1 all nvt temp 275.0 275.0 100.0 tchain 1
-
-shell "rm -f peptide2.colvars.*"
-fix 2 all colvars peptide.colvars2 output peptide2
-
-fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
- 19 = # of size 2 clusters
- 6 = # of size 3 clusters
- 3 = # of size 4 clusters
- 640 = # of frozen angles
-
-#dump 1 colvar custom 1 dump.colvar2.lammpstrj id xu yu zu fx fy fz
-#dump_modify 1 sort id
-
-thermo_style custom step temp etotal pe ke epair ebond f_2
-thermo 10
-
-
-run 100
-PPPM initialization ...
- G vector (1/distance) = 0.268721
- grid = 15 15 15
- stencil order = 5
- estimated absolute RMS force accuracy = 0.01614
- estimated relative force accuracy = 4.86052e-05
- using single precision FFTs
- brick FFT buffer size/proc = 4312 960 3696
-colvars: ----------------------------------------------------------------------
-colvars: Initializing the collective variables module, version 2012-03-23.
-colvars: # analysis = off [default]
-colvars: # colvarsTrajFrequency = 1
-colvars: # colvarsRestartFrequency = 1000
-colvars: # colvarsTrajAppend = off [default]
-colvars: The restart output state file will be "rest.colvars.state".
-colvars: The final output state file will be "peptide2.colvars.state".
-colvars: The trajectory file will be "peptide2.colvars.traj".
-colvars: ----------------------------------------------------------------------
-colvars: Initializing a new collective variable.
-colvars: # name = one
-colvars: Initializing a new "distance" component.
-colvars: # componentCoeff = 1 [default]
-colvars: # componentExp = 1 [default]
-colvars: # period = 0 [default]
-colvars: # wrapAround = 0 [default]
-colvars: # forceNoPBC = off [default]
-colvars: # oneSiteSystemForce = off [default]
-colvars: Initializing atom group "group1".
-colvars: Atom group "group1" defined, 4 initialized: total mass = 15.035.
-colvars: Initializing atom group "group2".
-colvars: Atom group "group2" defined, 4 initialized: total mass = 15.035.
-colvars: All components initialized.
-colvars: # width = 1 [default]
-colvars: # lowerBoundary = 0 [default]
-colvars: # lowerWallConstant = 0 [default]
-colvars: # upperBoundary = 0 [default]
-colvars: # upperWallConstant = 0 [default]
-colvars: # expandBoundaries = off [default]
-colvars: # extendedLagrangian = off [default]
-colvars: # outputValue = on [default]
-colvars: # outputVelocity = off [default]
-colvars: # outputSystemForce = off [default]
-colvars: # outputAppliedForce = off [default]
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables initialized, 1 in total.
-colvars: ----------------------------------------------------------------------
-colvars: Initializing a new "harmonic" instance.
-colvars: # name = h_pot
-colvars: # colvars = { one }
-colvars: # forceConstant = 100
-colvars: # centers = { 10 }
-colvars: # targetCenters = { 10 } [default]
-colvars: # targetForceConstant = 0 [default]
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables biases initialized, 1 in total.
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables module initialized.
-colvars: ----------------------------------------------------------------------
-SHAKE stats (type/ave/delta) on step 0
- 4 1.111 1.44264e-05
- 6 0.996998 7.26967e-06
- 8 1.08 1.32536e-05
- 10 1.111 1.22749e-05
- 12 1.08 1.11767e-05
- 14 0.96 0
- 18 0.957206 4.37979e-05
- 31 104.519 0.00396029
-Memory usage per processor = 10.1924 Mbytes
-Step Temp TotEng PotEng KinEng E_pair E_bond 2
- 0 282.10052 -5237.458 -6372.3765 1134.9186 -6442.7679 16.557152 273.74323
- 10 333.47973 -4982.3893 -6324.0116 1341.6223 -6400.417 21.367753 12.393269
- 20 309.56974 -4999.4934 -6244.9234 1245.43 -6401.697 43.595449 13.004392
- 30 316.97689 -5025.5598 -6300.7896 1275.2297 -6422.5336 27.323113 6.7588863
- 40 297.5581 -5088.2155 -6285.3215 1197.106 -6395.3714 13.676872 25.625156
- 50 296.80003 -5117.2927 -6311.3488 1194.0562 -6451.8275 30.631279 5.3320297
- 60 281.72797 -5188.494 -6321.9138 1133.4198 -6427.8833 26.287652 20.573959
- 70 277.26045 -5224.8417 -6340.2882 1115.4465 -6447.8496 27.742889 0.69414888
- 80 268.01458 -5281.8503 -6360.0997 1078.2494 -6496.6064 20.300731 5.2606437
- 90 270.43386 -5334.0846 -6422.067 1087.9825 -6563.2486 39.845992 1.1832495
-SHAKE stats (type/ave/delta) on step 100
- 4 1.11096 0.000191466
- 6 0.996989 3.5552e-05
- 8 1.08 9.10001e-06
- 10 1.111 1.58547e-05
- 12 1.08 5.80613e-06
- 14 0.959997 0
- 18 0.957198 2.92453e-05
- 31 104.52 0.00239929
- 100 260.35619 -5387.2298 -6434.6688 1047.439 -6534.1958 20.24674 0.07504876
-colvars: Saving collective variables state to "peptide2.colvars.state".
-Loop time of 0.650999 on 4 procs for 100 steps with 2004 atoms
-
- Pair time (%) = 0.466917 (71.7232)
- Bond time (%) = 0.00176847 (0.271655)
-Kspace time (%) = 0.0588512 (9.04015)
-Neigh time (%) = 0.0832494 (12.788)
- Comm time (%) = 0.0190871 (2.93197)
-Output time (%) = 0.000295341 (0.0453674)
-Modify time (%) = 0.0194815 (2.99255)
-Other time (%) = 0.00134867 (0.20717)
-
-FFT time (% of Kspce) = 0.010457 (17.7686)
-FFT Gflps 3d (1d only) = 5.24412 9.93123
-
-Nlocal: 501 ave 513 max 494 min
-Histogram: 1 1 0 1 0 0 0 0 0 1
-Nghost: 6572.5 ave 6593 max 6548 min
-Histogram: 1 0 1 0 0 0 0 0 0 2
-Neighs: 177058 ave 181777 max 174301 min
-Histogram: 2 0 0 0 1 0 0 0 0 1
-
-Total # of neighbors = 708233
-Ave neighs/atom = 353.41
-Ave special neighs/atom = 2.34032
-Neighbor list builds = 13
-Dangerous builds = 1
diff --git a/examples/USER/colvars/log.peptide-spring b/examples/USER/colvars/log.peptide-spring
deleted file mode 100644
index f88eb4a6ba..0000000000
--- a/examples/USER/colvars/log.peptide-spring
+++ /dev/null
@@ -1,150 +0,0 @@
-LAMMPS (20 Mar 2014-ICMS)
-WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100)
- using 1 OpenMP thread(s) per MPI task
-# Solvated 5-mer peptide
-
-units real
-atom_style full
-
-pair_style lj/charmm/coul/long 8.0 10.0 10.0
-bond_style harmonic
-angle_style charmm
-dihedral_style charmm
-improper_style harmonic
-kspace_style pppm 0.0001
-
-read_data data.peptide
- orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
- 1 by 1 by 2 MPI processor grid
- reading atoms ...
- 2004 atoms
- reading velocities ...
- 2004 velocities
- scanning bonds ...
- 3 = max bonds/atom
- scanning angles ...
- 6 = max angles/atom
- scanning dihedrals ...
- 14 = max dihedrals/atom
- scanning impropers ...
- 1 = max impropers/atom
- reading bonds ...
- 1365 bonds
- reading angles ...
- 786 angles
- reading dihedrals ...
- 207 dihedrals
- reading impropers ...
- 12 impropers
- 4 = max # of 1-2 neighbors
- 7 = max # of 1-3 neighbors
- 14 = max # of 1-4 neighbors
- 18 = max # of special neighbors
-
-neighbor 2.0 bin
-neigh_modify delay 5
-
-timestep 2.0
-
-group peptide type <= 12
-84 atoms in group peptide
-group one id 2 4 5 6
-4 atoms in group one
-group two id 80 82 83 84
-4 atoms in group two
-group ref id 37
-1 atoms in group ref
-group colvar union one two ref
-9 atoms in group colvar
-
-fix 1 all nvt temp 275.0 275.0 100.0 tchain 1
-
-fix 3a one spring couple ref 100.0 0.0 0.0 0.0 10.0
-fix 3b two spring couple ref 100.0 0.0 0.0 0.0 10.0
-
-fix 2a ref setforce 0.0 0.0 0.0
-
-fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
- 19 = # of size 2 clusters
- 6 = # of size 3 clusters
- 3 = # of size 4 clusters
- 640 = # of frozen angles
-
-dump 1 colvar custom 1 dump.spring.lammpstrj id xu yu zu fx fy fz
-dump_modify 1 sort id
-
-variable sp equal f_3a+f_3b
-
-thermo_style custom step temp etotal pe ke epair ebond v_sp
-thermo 10
-
-
-run 100
-PPPM initialization ...
- G vector (1/distance) = 0.268725
- grid = 15 15 15
- stencil order = 5
- estimated absolute RMS force accuracy = 0.0228209
- estimated relative force accuracy = 6.87243e-05
- using double precision FFTs
- 3d grid and FFT values/proc = 6776 1800
-SHAKE stats (type/ave/delta) on step 0
- 4 1.111 1.44264e-05
- 6 0.996998 7.26967e-06
- 8 1.08 1.32536e-05
- 10 1.111 1.22749e-05
- 12 1.08 1.11767e-05
- 14 0.96 0
- 18 0.957206 4.37979e-05
- 31 104.519 0.00396029
-Memory usage per processor = 11.5952 Mbytes
-Step Temp TotEng PotEng KinEng E_pair E_bond sp
- 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604
- 10 305.06198 -5058.89 -6286.1848 1227.2948 -6413.0968 58.849896 103.38344
- 20 311.00591 -4999.0544 -6250.2623 1251.2079 -6417.0983 47.695275 36.699706
- 30 314.22398 -4993.6951 -6257.8496 1264.1545 -6421.9641 35.344161 10.563914
- 40 297.87525 -5020.8339 -6219.2158 1198.3819 -6389.8501 27.7232 3.8354396
- 50 304.02085 -5056.2539 -6279.3602 1223.1063 -6456.8181 55.459511 0.20679816
- 60 285.92595 -5104.0436 -6254.3523 1150.3087 -6435.5793 32.767289 0.69356527
- 70 277.83498 -5163.9751 -6281.733 1117.7579 -6447.7013 39.627151 11.433633
- 80 267.51476 -5206.4042 -6282.6428 1076.2386 -6456.6353 31.611841 6.3553235
- 90 278.15512 -5245.383 -6364.4289 1119.0458 -6499.8037 28.849902 0.36938816
-SHAKE stats (type/ave/delta) on step 100
- 4 1.11098 8.97185e-05
- 6 0.996996 1.00569e-05
- 8 1.08 6.02346e-06
- 10 1.111 1.84257e-05
- 12 1.08 7.27136e-06
- 14 0.959996 0
- 18 0.957198 3.36078e-05
- 31 104.52 0.00306008
- 100 260.10505 -5292.689 -6339.1176 1046.4286 -6471.6693 25.361881 0.21986866
-
-Loop time of 1.07153 on 2 procs for 100 steps with 2004 atoms
-98.1% CPU use with 2 MPI tasks x 1 OpenMP threads
-Performance: 16.126 ns/day 1.488 hours/ns 93.325 timesteps/s
-
-MPI task timings breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.76688 | 0.77633 | 0.78579 | 1.1 | 72.45
-Bond | 0.0024021 | 0.0025222 | 0.0026424 | 0.2 | 0.24
-Kspace | 0.095468 | 0.10394 | 0.1124 | 2.6 | 9.70
-Neigh | 0.13518 | 0.13518 | 0.13519 | 0.0 | 12.62
-Comm | 0.018154 | 0.018954 | 0.019754 | 0.6 | 1.77
-Output | 0.005975 | 0.0066451 | 0.0073152 | 0.8 | 0.62
-Modify | 0.025297 | 0.025306 | 0.025314 | 0.0 | 2.36
-Other | | 0.002651 | | | 0.25
-
-Nlocal: 1002 ave 1013 max 991 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost: 8629.5 ave 8641 max 8618 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs: 354118 ave 356534 max 351703 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 708237
-Ave neighs/atom = 353.412
-Ave special neighs/atom = 2.34032
-Neighbor list builds = 12
-Dangerous builds = 2
diff --git a/examples/USER/colvars/log.peptide-spring2 b/examples/USER/colvars/log.peptide-spring2
deleted file mode 100644
index e32506b6cd..0000000000
--- a/examples/USER/colvars/log.peptide-spring2
+++ /dev/null
@@ -1,145 +0,0 @@
-LAMMPS (20 Mar 2014-ICMS)
-WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100)
- using 1 OpenMP thread(s) per MPI task
-# Solvated 5-mer peptide
-
-units real
-atom_style full
-
-pair_style lj/charmm/coul/long 8.0 10.0 10.0
-bond_style harmonic
-angle_style charmm
-dihedral_style charmm
-improper_style harmonic
-kspace_style pppm 0.0001
-
-read_data data.peptide
- orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
- 1 by 1 by 2 MPI processor grid
- reading atoms ...
- 2004 atoms
- reading velocities ...
- 2004 velocities
- scanning bonds ...
- 3 = max bonds/atom
- scanning angles ...
- 6 = max angles/atom
- scanning dihedrals ...
- 14 = max dihedrals/atom
- scanning impropers ...
- 1 = max impropers/atom
- reading bonds ...
- 1365 bonds
- reading angles ...
- 786 angles
- reading dihedrals ...
- 207 dihedrals
- reading impropers ...
- 12 impropers
- 4 = max # of 1-2 neighbors
- 7 = max # of 1-3 neighbors
- 14 = max # of 1-4 neighbors
- 18 = max # of special neighbors
-
-neighbor 2.0 bin
-neigh_modify delay 5
-
-timestep 2.0
-
-group peptide type <= 12
-84 atoms in group peptide
-group one id 2 4 5 6
-4 atoms in group one
-group two id 80 82 83 84
-4 atoms in group two
-group ref id 37
-1 atoms in group ref
-group colvar union one two ref
-9 atoms in group colvar
-
-fix 1 all nvt temp 275.0 275.0 100.0 tchain 1
-
-fix 3 one spring couple two 100.0 0.0 0.0 0.0 10.0
-
-fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
- 19 = # of size 2 clusters
- 6 = # of size 3 clusters
- 3 = # of size 4 clusters
- 640 = # of frozen angles
-
-dump 1 colvar custom 1 dump.spring2.lammpstrj id xu yu zu fx fy fz
-dump_modify 1 sort id
-
-thermo_style custom step temp etotal pe ke epair ebond f_3
-thermo 10
-
-
-run 100
-PPPM initialization ...
- G vector (1/distance) = 0.268725
- grid = 15 15 15
- stencil order = 5
- estimated absolute RMS force accuracy = 0.0228209
- estimated relative force accuracy = 6.87243e-05
- using double precision FFTs
- 3d grid and FFT values/proc = 6776 1800
-SHAKE stats (type/ave/delta) on step 0
- 4 1.111 1.44264e-05
- 6 0.996998 7.26967e-06
- 8 1.08 1.32536e-05
- 10 1.111 1.22749e-05
- 12 1.08 1.11767e-05
- 14 0.96 0
- 18 0.957206 4.37979e-05
- 31 104.519 0.00396029
-Memory usage per processor = 11.5952 Mbytes
-Step Temp TotEng PotEng KinEng E_pair E_bond 3
- 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 273.74323
- 10 333.47973 -4982.3893 -6324.0116 1341.6223 -6400.417 21.367753 12.393269
- 20 309.56974 -4999.4934 -6244.9234 1245.43 -6401.6969 43.595447 13.004393
- 30 316.97689 -5025.5598 -6300.7895 1275.2297 -6422.5335 27.323113 6.7588862
- 40 297.55811 -5088.2155 -6285.3215 1197.106 -6395.3714 13.676871 25.625154
- 50 296.80002 -5117.2927 -6311.3488 1194.0561 -6451.8274 30.631277 5.3320302
- 60 281.72798 -5188.494 -6321.9138 1133.4198 -6427.8834 26.28765 20.573958
- 70 277.26045 -5224.8415 -6340.288 1115.4465 -6447.8494 27.742889 0.69414895
- 80 268.01458 -5281.8501 -6360.0995 1078.2495 -6496.6062 20.300729 5.260642
- 90 270.43384 -5334.0847 -6422.0671 1087.9824 -6563.2486 39.845992 1.183249
-SHAKE stats (type/ave/delta) on step 100
- 4 1.11096 0.000191466
- 6 0.996989 3.5552e-05
- 8 1.08 9.10001e-06
- 10 1.111 1.58547e-05
- 12 1.08 5.80613e-06
- 14 0.959997 0
- 18 0.957198 2.92454e-05
- 31 104.52 0.00239929
- 100 260.35617 -5387.2297 -6434.6686 1047.4389 -6534.1956 20.246734 0.075048996
-
-Loop time of 1.07264 on 2 procs for 100 steps with 2004 atoms
-98.6% CPU use with 2 MPI tasks x 1 OpenMP threads
-Performance: 16.110 ns/day 1.490 hours/ns 93.228 timesteps/s
-
-MPI task timings breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.76647 | 0.77219 | 0.77792 | 0.7 | 71.99
-Bond | 0.0024974 | 0.0025403 | 0.0025833 | 0.1 | 0.24
-Kspace | 0.091998 | 0.096921 | 0.10184 | 1.6 | 9.04
-Neigh | 0.14764 | 0.14765 | 0.14767 | 0.0 | 13.77
-Comm | 0.018904 | 0.01937 | 0.019835 | 0.3 | 1.81
-Output | 0.005985 | 0.0067209 | 0.0074568 | 0.9 | 0.63
-Modify | 0.024529 | 0.024536 | 0.024542 | 0.0 | 2.29
-Other | | 0.002705 | | | 0.25
-
-Nlocal: 1002 ave 1010 max 994 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost: 8645 ave 8652 max 8638 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs: 354116 ave 356373 max 351860 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 708233
-Ave neighs/atom = 353.41
-Ave special neighs/atom = 2.34032
-Neighbor list builds = 13
-Dangerous builds = 1
diff --git a/examples/USER/colvars/out.colvars.state b/examples/USER/colvars/out.colvars.state
index 3c0b4752e8..e5c6e98ef5 100644
--- a/examples/USER/colvars/out.colvars.state
+++ b/examples/USER/colvars/out.colvars.state
@@ -1,22 +1,23 @@
configuration {
step 200
dt 2.000000e+00
+ version 2018-11-16
}
colvar {
name one
- x 1.00127641579482e+01
+ x 1.00127732034965e+01
}
colvar {
name two
- x 9.62235621950587e+00
+ x 9.62235997490241e+00
}
-harmonic {
+restraint {
configuration {
+ step 200
name h_pot
- stage 8103505641670189088
}
}
diff --git a/examples/USER/colvars/out.colvars.state.old b/examples/USER/colvars/out.colvars.state.old
new file mode 100644
index 0000000000..ea33a8b1b1
--- /dev/null
+++ b/examples/USER/colvars/out.colvars.state.old
@@ -0,0 +1,23 @@
+configuration {
+ step 100
+ dt 2.000000e+00
+ version 2018-11-16
+}
+
+colvar {
+ name one
+ x 1.00136989326255e+01
+}
+
+colvar {
+ name two
+ x 1.00648830006091e+01
+}
+
+restraint {
+ configuration {
+ step 100
+ name h_pot
+ }
+}
+
diff --git a/examples/USER/colvars/out.colvars.traj b/examples/USER/colvars/out.colvars.traj
index 4d835cadcd..15aa912846 100644
--- a/examples/USER/colvars/out.colvars.traj
+++ b/examples/USER/colvars/out.colvars.traj
@@ -1,102 +1,203 @@
-# step one two
- 100 1.00136999784453e+01 1.00648820764882e+01
- 101 1.00137686830422e+01 1.00611307186442e+01
- 102 1.00135851804620e+01 1.00551774768670e+01
- 103 1.00127019172615e+01 1.00448609599088e+01
- 104 1.00107148677220e+01 1.00279880647254e+01
- 105 1.00073753998706e+01 1.00031566249892e+01
- 106 1.00026887490897e+01 9.97035299845099e+00
- 107 9.99696380204809e+00 9.93114513453873e+00
- 108 9.99079173947846e+00 9.88834426761621e+00
- 109 9.98495634348822e+00 9.84525182069547e+00
- 110 9.98029608653331e+00 9.80488128973958e+00
- 111 9.97755063903513e+00 9.76956423088248e+00
- 112 9.97722827031026e+00 9.74089978578719e+00
- 113 9.97952719395978e+00 9.71964890219001e+00
- 114 9.98433213818614e+00 9.70572160189541e+00
- 115 9.99128820986690e+00 9.69882648932897e+00
- 116 9.99993078708906e+00 9.69906675982844e+00
- 117 1.00098268026590e+01 9.70676032193502e+00
- 118 1.00206800068605e+01 9.72193925284532e+00
- 119 1.00323638324515e+01 9.74392975114862e+00
- 120 1.00448758513666e+01 9.77144823009299e+00
- 121 1.00582368252610e+01 9.80293582393448e+00
- 122 1.00723784561855e+01 9.83653845611926e+00
- 123 1.00870571871815e+01 9.86996653086528e+00
- 124 1.01018149909563e+01 9.90067054070927e+00
- 125 1.01159957146856e+01 9.92637090832991e+00
- 126 1.01288197202732e+01 9.94568593115900e+00
- 127 1.01395051017779e+01 9.95858909349258e+00
- 128 1.01474031546764e+01 9.96651060978132e+00
- 129 1.01521102583250e+01 9.97197886676780e+00
- 130 1.01535305336566e+01 9.97782726175993e+00
- 131 1.01518703644018e+01 9.98617108245763e+00
- 132 1.01475651582407e+01 9.99754271679455e+00
- 133 1.01411660808109e+01 1.00106700599276e+01
- 134 1.01332313643590e+01 1.00230219318765e+01
- 135 1.01242577071328e+01 1.00317168123542e+01
- 136 1.01146539200964e+01 1.00343611311947e+01
- 137 1.01047327535065e+01 1.00296410219261e+01
- 138 1.00947009258946e+01 1.00175740354601e+01
- 139 1.00846525340704e+01 9.99930113951843e+00
- 140 1.00745850435896e+01 9.97645596333061e+00
- 141 1.00644392647413e+01 9.95041162930873e+00
- 142 1.00541491709691e+01 9.92180111647481e+00
- 143 1.00436823424749e+01 9.89050169056719e+00
- 144 1.00330636529660e+01 9.85603208426972e+00
- 145 1.00223839228086e+01 9.81818334237853e+00
- 146 1.00118047065649e+01 9.77758921505729e+00
- 147 1.00015612314349e+01 9.73590349870836e+00
- 148 9.99195527218088e+00 9.69551788236989e+00
- 149 9.98332631801527e+00 9.65911749675800e+00
- 150 9.97599491711484e+00 9.62915810268995e+00
- 151 9.97018870425343e+00 9.60717358806770e+00
- 152 9.96597676149386e+00 9.59319263515552e+00
- 153 9.96323912038658e+00 9.58560496094010e+00
- 154 9.96168472712778e+00 9.58154384221214e+00
- 155 9.96091708239459e+00 9.57764409185937e+00
- 156 9.96053284836430e+00 9.57094226701891e+00
- 157 9.96022340231744e+00 9.55966218699141e+00
- 158 9.95984104841431e+00 9.54367921177888e+00
- 159 9.95941115970323e+00 9.52452532866834e+00
- 160 9.95909775592352e+00 9.50490062318069e+00
- 161 9.95913472197875e+00 9.48781177595095e+00
- 162 9.95973716567135e+00 9.47562216260840e+00
- 163 9.96102283681378e+00 9.46939618474568e+00
- 164 9.96297512061468e+00 9.46883909503368e+00
- 165 9.96545450087319e+00 9.47284744786104e+00
- 166 9.96824446676367e+00 9.48032505757766e+00
- 167 9.97111490093449e+00 9.49080999053287e+00
- 168 9.97388723087919e+00 9.50468382474366e+00
- 169 9.97648454853684e+00 9.52297944488190e+00
- 170 9.97895120221314e+00 9.54683939172159e+00
- 171 9.98143439573287e+00 9.57673744631037e+00
- 172 9.98412851702981e+00 9.61177677879831e+00
- 173 9.98719912546727e+00 9.64941646139346e+00
- 174 9.99071466036109e+00 9.68581516318204e+00
- 175 9.99461255041478e+00 9.71674194992540e+00
- 176 9.99871362276481e+00 9.73875618365856e+00
- 177 1.00027752607551e+01 9.75023319932384e+00
- 178 1.00065593228689e+01 9.75187374895997e+00
- 179 1.00098932819698e+01 9.74651102922357e+00
- 180 1.00127089751067e+01 9.73824323715410e+00
- 181 1.00150539578018e+01 9.73118937807432e+00
- 182 1.00170703552922e+01 9.72834303011533e+00
- 183 1.00189424568686e+01 9.73087964994846e+00
- 184 1.00208211796404e+01 9.73798531353725e+00
- 185 1.00227525196798e+01 9.74722518450810e+00
- 186 1.00246411639883e+01 9.75544038568881e+00
- 187 1.00262714680409e+01 9.75985920611179e+00
- 188 1.00273770464779e+01 9.75895332491778e+00
- 189 1.00277296204562e+01 9.75275348211835e+00
- 190 1.00272109105395e+01 9.74260945002776e+00
- 191 1.00258469602549e+01 9.73056029017316e+00
- 192 1.00238019119674e+01 9.71852969006276e+00
- 193 1.00213411099718e+01 9.70760780505631e+00
- 194 1.00187745961566e+01 9.69771723529251e+00
- 195 1.00163957858114e+01 9.68783387106584e+00
- 196 1.00144342355802e+01 9.67665900893200e+00
- 197 1.00130379562453e+01 9.66342567131686e+00
- 198 1.00122840592666e+01 9.64853643967174e+00
- 199 1.00121986038636e+01 9.63383126934824e+00
- 200 1.00127641579482e+01 9.62235621950587e+00
+# step one two
+ 0 9.93490813652661e+00 7.58366314453810e+00
+ 1 9.95511870046091e+00 7.60655947684375e+00
+ 2 9.97738607194270e+00 7.65732201855527e+00
+ 3 1.00007618482085e+01 7.73339023313853e+00
+ 4 1.00245083583281e+01 7.83083600267188e+00
+ 5 1.00481503915519e+01 7.94485550041547e+00
+ 6 1.00714236148569e+01 8.07022633606012e+00
+ 7 1.00941640085929e+01 8.20149351409018e+00
+ 8 1.01161917254501e+01 8.33270968029044e+00
+ 9 1.01372195147989e+01 8.45743087998851e+00
+ 10 1.01568094484822e+01 8.57063657043322e+00
+ 11 1.01744058364969e+01 8.66916428851601e+00
+ 12 1.01894584969823e+01 8.75011341291751e+00
+ 13 1.02015949657517e+01 8.81261373358815e+00
+ 14 1.02107634786499e+01 8.86010572643564e+00
+ 15 1.02172802335367e+01 8.89996164389908e+00
+ 16 1.02217586687617e+01 8.94046117354318e+00
+ 17 1.02249400729821e+01 8.98764357480963e+00
+ 18 1.02274821194763e+01 9.04385418276306e+00
+ 19 1.02297694921722e+01 9.10767828090644e+00
+ 20 1.02317948794015e+01 9.17521818721732e+00
+ 21 1.02331324174422e+01 9.24256921345538e+00
+ 22 1.02330115052436e+01 9.30670040650459e+00
+ 23 1.02304888847637e+01 9.36477739916766e+00
+ 24 1.02246905091409e+01 9.41471338314027e+00
+ 25 1.02150557312054e+01 9.45578119421866e+00
+ 26 1.02015018849614e+01 9.48855148434622e+00
+ 27 1.01844563445019e+01 9.51414398880334e+00
+ 28 1.01647618536435e+01 9.53348342780342e+00
+ 29 1.01435075836914e+01 9.54736918677922e+00
+ 30 1.01218448127414e+01 9.55679294480281e+00
+ 31 1.01008234685872e+01 9.56289707955055e+00
+ 32 1.00812605992407e+01 9.56689852729787e+00
+ 33 1.00636482078211e+01 9.57008522470066e+00
+ 34 1.00481219532447e+01 9.57404682801174e+00
+ 35 1.00345149123742e+01 9.58097344406653e+00
+ 36 1.00224896192326e+01 9.59352147402459e+00
+ 37 1.00117065902086e+01 9.61412496221624e+00
+ 38 1.00019625883763e+01 9.64369256665448e+00
+ 39 9.99324045988116e+00 9.68100279483232e+00
+ 40 9.98566198277188e+00 9.72340741886406e+00
+ 41 9.97939087537504e+00 9.76737558060000e+00
+ 42 9.97455220189940e+00 9.80830263552738e+00
+ 43 9.97120052013341e+00 9.84185625268822e+00
+ 44 9.96933202180119e+00 9.86623764187619e+00
+ 45 9.96891976615505e+00 9.88235950966856e+00
+ 46 9.96994868341340e+00 9.89287033859050e+00
+ 47 9.97242707411381e+00 9.90111363064262e+00
+ 48 9.97636549450466e+00 9.91016536955268e+00
+ 49 9.98173560597232e+00 9.92197275407224e+00
+ 50 9.98843048433684e+00 9.93674029911159e+00
+ 51 9.99624064138588e+00 9.95286099036568e+00
+ 52 1.00048525916104e+01 9.96759873289121e+00
+ 53 1.00138780764319e+01 9.97821328789638e+00
+ 54 1.00229204333232e+01 9.98289434996108e+00
+ 55 1.00316676518615e+01 9.98113328544968e+00
+ 56 1.00399758142293e+01 9.97358294450079e+00
+ 57 1.00479031641095e+01 9.96154574170506e+00
+ 58 1.00556838347250e+01 9.94624156425743e+00
+ 59 1.00636555959318e+01 9.92816580065099e+00
+ 60 1.00721640105110e+01 9.90692505955277e+00
+ 61 1.00814536313753e+01 9.88155118527262e+00
+ 62 1.00915547252798e+01 9.85098082230735e+00
+ 63 1.01021918256653e+01 9.81456141006142e+00
+ 64 1.01127650365675e+01 9.77251908261309e+00
+ 65 1.01224426616504e+01 9.72626626484817e+00
+ 66 1.01303500341168e+01 9.67844790721581e+00
+ 67 1.01357827497794e+01 9.63264342158540e+00
+ 68 1.01383594707679e+01 9.59267551611127e+00
+ 69 1.01380701059532e+01 9.56168371312923e+00
+ 70 1.01352290156399e+01 9.54132235576289e+00
+ 71 1.01303782422632e+01 9.53145207033862e+00
+ 72 1.01241807468998e+01 9.53052072472080e+00
+ 73 1.01173118912092e+01 9.53632715678295e+00
+ 74 1.01103471939659e+01 9.54668992740772e+00
+ 75 1.01036629090248e+01 9.55984803752009e+00
+ 76 1.00973931139318e+01 9.57467381743772e+00
+ 77 1.00914805900150e+01 9.59078681449290e+00
+ 78 1.00857806923796e+01 9.60849062320413e+00
+ 79 1.00801732463746e+01 9.62847591791803e+00
+ 80 1.00746211947647e+01 9.65137407697197e+00
+ 81 1.00691682828698e+01 9.67731006831009e+00
+ 82 1.00638992393184e+01 9.70564969348618e+00
+ 83 1.00589006124327e+01 9.73510953407921e+00
+ 84 1.00542402131510e+01 9.76420390471647e+00
+ 85 1.00499602946160e+01 9.79180385249033e+00
+ 86 1.00460706235439e+01 9.81755460563928e+00
+ 87 1.00425414168408e+01 9.84200765912343e+00
+ 88 1.00393046004480e+01 9.86642899323320e+00
+ 89 1.00362677210398e+01 9.89232615597538e+00
+ 90 1.00333326702222e+01 9.92077091295346e+00
+ 91 1.00304190984417e+01 9.95163431119817e+00
+ 92 1.00274924302484e+01 9.98320614724761e+00
+ 93 1.00245832030580e+01 1.00126809229005e+01
+ 94 1.00217818712298e+01 1.00372157022896e+01
+ 95 1.00192174478224e+01 1.00549229065348e+01
+ 96 1.00170334876474e+01 1.00654011519876e+01
+ 97 1.00153609154724e+01 1.00697015600771e+01
+ 98 1.00142801210350e+01 1.00698014812365e+01
+ 99 1.00137749686339e+01 1.00677656407202e+01
+ 100 1.00136989326255e+01 1.00648830006091e+01
+ 100 1.00136989326255e+01 1.00648830006091e+01
+ 101 1.00137674082083e+01 1.00611318434583e+01
+ 102 1.00135836692120e+01 1.00551787890126e+01
+ 103 1.00127001705469e+01 1.00448624179689e+01
+ 104 1.00107128955990e+01 1.00279896008852e+01
+ 105 1.00073732210918e+01 1.00031581615939e+01
+ 106 1.00026863896858e+01 9.97035446256176e+00
+ 107 9.99696129324890e+00 9.93114647843641e+00
+ 108 9.99078911556410e+00 9.88834547941894e+00
+ 109 9.98495363939735e+00 9.84525289783234e+00
+ 110 9.98029333636388e+00 9.80488218664815e+00
+ 111 9.97754787492958e+00 9.76956483721087e+00
+ 112 9.97722552172005e+00 9.74089998776836e+00
+ 113 9.97952448720610e+00 9.71964869280979e+00
+ 114 9.98432949668635e+00 9.70572109422863e+00
+ 115 9.99128565538624e+00 9.69882579496975e+00
+ 116 9.99992834152120e+00 9.69906594532193e+00
+ 117 1.00098244901113e+01 9.70675942684906e+00
+ 118 1.00206778548564e+01 9.72193838510829e+00
+ 119 1.00323618718055e+01 9.74392916146852e+00
+ 120 1.00448741144078e+01 9.77144817149792e+00
+ 121 1.00582353428180e+01 9.80293643028548e+00
+ 122 1.00723772537607e+01 9.83653980628752e+00
+ 123 1.00870562810006e+01 9.86996874359296e+00
+ 124 1.01018143847617e+01 9.90067377124461e+00
+ 125 1.01159953973120e+01 9.92637526075002e+00
+ 126 1.01288196652442e+01 9.94569135970445e+00
+ 127 1.01395052692626e+01 9.95859533688896e+00
+ 128 1.01474034953817e+01 9.96651718147533e+00
+ 129 1.01521107193303e+01 9.97198512417321e+00
+ 130 1.01535310646235e+01 9.97783256102044e+00
+ 131 1.01518709230597e+01 9.98617497185904e+00
+ 132 1.01475657142497e+01 9.99754506682891e+00
+ 133 1.01411666167305e+01 1.00106710657684e+01
+ 134 1.01332318751871e+01 1.00230220357698e+01
+ 135 1.01242581986854e+01 1.00317166064461e+01
+ 136 1.01146544066986e+01 1.00343612487317e+01
+ 137 1.01047332554016e+01 1.00296420246780e+01
+ 138 1.00947014667735e+01 1.00175763327172e+01
+ 139 1.00846531387645e+01 9.99930494674974e+00
+ 140 1.00745857366623e+01 9.97646128131491e+00
+ 141 1.00644400706802e+01 9.95041823440337e+00
+ 142 1.00541501159131e+01 9.92180857541951e+00
+ 143 1.00436834569978e+01 9.89050941872713e+00
+ 144 1.00330649757401e+01 9.85603943350860e+00
+ 145 1.00223855042347e+01 9.81818968302844e+00
+ 146 1.00118066120717e+01 9.77759398920638e+00
+ 147 1.00015635423691e+01 9.73590632972306e+00
+ 148 9.99195808427061e+00 9.69551862637489e+00
+ 149 9.98332973799261e+00 9.65911623085002e+00
+ 150 9.97599905761175e+00 9.62915505877515e+00
+ 151 9.97019367767784e+00 9.60716909686955e+00
+ 152 9.96598267281873e+00 9.59318709200410e+00
+ 153 9.96324605944343e+00 9.58559881047527e+00
+ 154 9.96169276126796e+00 9.58153758556819e+00
+ 155 9.96092625032814e+00 9.57763829311044e+00
+ 156 9.96054315607791e+00 9.57093750799266e+00
+ 157 9.96023482227745e+00 9.55965895377840e+00
+ 158 9.95985352165466e+00 9.54367776307569e+00
+ 159 9.95942460039566e+00 9.52452561463833e+00
+ 160 9.95911205589222e+00 9.50490226824346e+00
+ 161 9.95914975443396e+00 9.48781410600212e+00
+ 162 9.95975278911406e+00 9.47562429341561e+00
+ 163 9.96103890040379e+00 9.46939719079233e+00
+ 164 9.96299147170478e+00 9.46883821286236e+00
+ 165 9.96547099380307e+00 9.47284423942468e+00
+ 166 9.96826097146115e+00 9.48031949605208e+00
+ 167 9.97113131026389e+00 9.49080246783928e+00
+ 168 9.97390346515378e+00 9.50467508257787e+00
+ 169 9.97650055807565e+00 9.52297045210046e+00
+ 170 9.97896696852481e+00 9.54683120799382e+00
+ 171 9.98144993167344e+00 9.57673108800475e+00
+ 172 9.98414386605973e+00 9.61177309775590e+00
+ 173 9.98721435874383e+00 9.64941604907962e+00
+ 174 9.99072987081047e+00 9.68581828149366e+00
+ 175 9.99462784290560e+00 9.71674849920838e+00
+ 176 9.99872910050856e+00 9.73876571566039e+00
+ 177 1.00027910094647e+01 9.75024496509227e+00
+ 178 1.00065753933095e+01 9.75188677631197e+00
+ 179 1.00099096736715e+01 9.74652424002240e+00
+ 180 1.00127256239536e+01 9.73825559652692e+00
+ 181 1.00150707323506e+01 9.73120003142692e+00
+ 182 1.00170870650914e+01 9.72835138795971e+00
+ 183 1.00189588719574e+01 9.73088542644806e+00
+ 184 1.00208370553711e+01 9.73798855694274e+00
+ 185 1.00227676206971e+01 9.74722630488312e+00
+ 186 1.00246552838286e+01 9.75544013816019e+00
+ 187 1.00262844434324e+01 9.75985859738447e+00
+ 188 1.00273887691195e+01 9.75895345517658e+00
+ 189 1.00277400472209e+01 9.75275536148299e+00
+ 190 1.00272200725279e+01 9.74261382746486e+00
+ 191 1.00258549688160e+01 9.73056754269459e+00
+ 192 1.00238089567536e+01 9.71853980670345e+00
+ 193 1.00213474465750e+01 9.70762043885231e+00
+ 194 1.00187805230869e+01 9.69773175124558e+00
+ 195 1.00164016154513e+01 9.68784935173366e+00
+ 196 1.00144402674219e+01 9.67667427007303e+00
+ 197 1.00130444574495e+01 9.66343938720852e+00
+ 198 1.00122912607270e+01 9.64854739476250e+00
+ 199 1.00122066750836e+01 9.63383866331536e+00
+ 200 1.00127732034965e+01 9.62235997490241e+00
diff --git a/examples/USER/colvars/out2.colvars.state b/examples/USER/colvars/out2.colvars.state
index 8917077caf..e923862831 100644
--- a/examples/USER/colvars/out2.colvars.state
+++ b/examples/USER/colvars/out2.colvars.state
@@ -1,22 +1,23 @@
configuration {
step 300
dt 2.000000e+00
+ version 2018-11-16
}
colvar {
name one
- x 9.95354148699614e+00
+ x 9.95315918568411e+00
}
colvar {
name two
- x 9.79310294857288e+00
+ x 9.79318883680258e+00
}
-harmonic {
+restraint {
configuration {
+ step 300
name h_pot
- stage 8103505641670189088
}
}
diff --git a/examples/USER/colvars/out2.colvars.traj b/examples/USER/colvars/out2.colvars.traj
index 5130ca99f1..365f9b8306 100644
--- a/examples/USER/colvars/out2.colvars.traj
+++ b/examples/USER/colvars/out2.colvars.traj
@@ -1,102 +1,102 @@
-# step one two
- 200 1.00127641579482e+01 9.62235621950587e+00
- 201 1.00139098397954e+01 9.61766067322651e+00
- 202 1.00154895322849e+01 9.62284260846102e+00
- 203 1.00172625720562e+01 9.63964717046032e+00
- 204 1.00188930177704e+01 9.66786064733448e+00
- 205 1.00199761813056e+01 9.70519780219794e+00
- 206 1.00200944106384e+01 9.74779969655747e+00
- 207 1.00188963572281e+01 9.79111374012340e+00
- 208 1.00161883604793e+01 9.83086787098858e+00
- 209 1.00120201470551e+01 9.86403984083060e+00
- 210 1.00067290723642e+01 9.88948240692241e+00
- 211 1.00009114042457e+01 9.90790280320401e+00
- 212 9.99530858712775e+00 9.92119319076851e+00
- 213 9.99063126799011e+00 9.93149262690681e+00
- 214 9.98737350983788e+00 9.94043951053174e+00
- 215 9.98567811211086e+00 9.94878566374960e+00
- 216 9.98529977833156e+00 9.95640488686023e+00
- 217 9.98567740511041e+00 9.96270367197379e+00
- 218 9.98609281741416e+00 9.96726160094494e+00
- 219 9.98586784093273e+00 9.97033437532426e+00
- 220 9.98454831898211e+00 9.97291246609646e+00
- 221 9.98202887687821e+00 9.97627400695988e+00
- 222 9.97858776161328e+00 9.98128372296812e+00
- 223 9.97481791063232e+00 9.98787692577356e+00
- 224 9.97146915301902e+00 9.99495319867179e+00
- 225 9.96924741695340e+00 1.00005781312739e+01
- 226 9.96863280571612e+00 1.00023562928510e+01
- 227 9.96977462939505e+00 9.99793468396390e+00
- 228 9.97249206995624e+00 9.98558877312050e+00
- 229 9.97637419760570e+00 9.96476526430303e+00
- 230 9.98093600414111e+00 9.93639297716863e+00
- 231 9.98577334632368e+00 9.90279138444459e+00
- 232 9.99066901099700e+00 9.86714667869485e+00
- 233 9.99562704815141e+00 9.83274230148512e+00
- 234 1.00008356809073e+01 9.80226834521352e+00
- 235 1.00065772362800e+01 9.77744581513232e+00
- 236 1.00131097048912e+01 9.75894408214992e+00
- 237 1.00205553485494e+01 9.74639403983496e+00
- 238 1.00288314258010e+01 9.73851464709533e+00
- 239 1.00376482262668e+01 9.73355843502651e+00
- 240 1.00465718867162e+01 9.72986544373201e+00
- 241 1.00551241447104e+01 9.72616365347388e+00
- 242 1.00628799016098e+01 9.72156081057173e+00
- 243 1.00695359569141e+01 9.71533506969961e+00
- 244 1.00749394351078e+01 9.70669135454371e+00
- 245 1.00790729024702e+01 9.69470862769774e+00
- 246 1.00820010382698e+01 9.67869454326621e+00
- 247 1.00837917095021e+01 9.65894101136318e+00
- 248 1.00844414119874e+01 9.63696223650643e+00
- 249 1.00838441989246e+01 9.61423476365400e+00
- 250 1.00818306797879e+01 9.59185059543549e+00
- 251 1.00782686429397e+01 9.57154356576350e+00
- 252 1.00731806695096e+01 9.55550278600070e+00
- 253 1.00668200834919e+01 9.54554307033366e+00
- 254 1.00596730176507e+01 9.54248962932697e+00
- 255 1.00523895763009e+01 9.54590976255577e+00
- 256 1.00456784264533e+01 9.55421544253452e+00
- 257 1.00402005024002e+01 9.56513899116782e+00
- 258 1.00364831006552e+01 9.57640458000444e+00
- 259 1.00348576492106e+01 9.58619146455749e+00
- 260 1.00354210621162e+01 9.59329709957898e+00
- 261 1.00380245202744e+01 9.59728096353517e+00
- 262 1.00422960600822e+01 9.59832037848005e+00
- 263 1.00476990763950e+01 9.59672497993560e+00
- 264 1.00536104533027e+01 9.59261911381189e+00
- 265 1.00594002482137e+01 9.58602304006163e+00
- 266 1.00644981793165e+01 9.57714719542419e+00
- 267 1.00684482704210e+01 9.56662135439055e+00
- 268 1.00709580655557e+01 9.55551489305294e+00
- 269 1.00719418900228e+01 9.54518226195314e+00
- 270 1.00715463773733e+01 9.53703197862875e+00
- 271 1.00701345227997e+01 9.53228911010047e+00
- 272 1.00682184887617e+01 9.53176321322706e+00
- 273 1.00663378629920e+01 9.53558933249131e+00
- 274 1.00649132448630e+01 9.54304329234477e+00
- 275 1.00641243212406e+01 9.55266696753925e+00
- 276 1.00638595454980e+01 9.56275901409309e+00
- 277 1.00637587244679e+01 9.57196213233751e+00
- 278 1.00633313189549e+01 9.57961568108488e+00
- 279 1.00621123193119e+01 9.58575692732997e+00
- 280 1.00598117112007e+01 9.59088855190189e+00
- 281 1.00564177173993e+01 9.59570566223894e+00
- 282 1.00522270044392e+01 9.60088836897012e+00
- 283 1.00477888199161e+01 9.60693590561625e+00
- 284 1.00437690523107e+01 9.61400570555926e+00
- 285 1.00407622307256e+01 9.62182265962647e+00
- 286 1.00391028258991e+01 9.62979902243492e+00
- 287 1.00387366035163e+01 9.63738040674711e+00
- 288 1.00391979793082e+01 9.64439605217689e+00
- 289 1.00397008587343e+01 9.65118231683256e+00
- 290 1.00393154139857e+01 9.65847479887268e+00
- 291 1.00371856971467e+01 9.66716430247627e+00
- 292 1.00327325013742e+01 9.67799413246555e+00
- 293 1.00257889436952e+01 9.69130066948859e+00
- 294 1.00166284740574e+01 9.70687426338097e+00
- 295 1.00058767991341e+01 9.72395332252100e+00
- 296 9.99433972822595e+00 9.74134088397850e+00
- 297 9.98281255441855e+00 9.75768650006539e+00
- 298 9.97193339524040e+00 9.77194269576588e+00
- 299 9.96211387496966e+00 9.78370254738211e+00
- 300 9.95354148699614e+00 9.79310294857288e+00
+# step one two
+ 200 1.00127732034965e+01 9.62235997490241e+00
+ 201 1.00139198864982e+01 9.61766167925624e+00
+ 202 1.00155004339120e+01 9.62284272858813e+00
+ 203 1.00172741972246e+01 9.63964899323068e+00
+ 204 1.00189052021826e+01 9.66786718571673e+00
+ 205 1.00199887119842e+01 9.70521202056400e+00
+ 206 1.00201070660155e+01 9.74782380666112e+00
+ 207 1.00189089093749e+01 9.79114913038349e+00
+ 208 1.00162005540278e+01 9.83091553260188e+00
+ 209 1.00120316562035e+01 9.86409994884863e+00
+ 210 1.00067394529596e+01 9.88955328455197e+00
+ 211 1.00009200584653e+01 9.90798080826055e+00
+ 212 9.99531475905311e+00 9.92127385542524e+00
+ 213 9.99063400342297e+00 9.93157198661852e+00
+ 214 9.98737188807678e+00 9.94051482696048e+00
+ 215 9.98567127567181e+00 9.94885527957784e+00
+ 216 9.98528704043382e+00 9.95646746111755e+00
+ 217 9.98565832937415e+00 9.96275739929720e+00
+ 218 9.98606724184677e+00 9.96730423246689e+00
+ 219 9.98583582550472e+00 9.97036378703713e+00
+ 220 9.98451001643477e+00 9.97292736129215e+00
+ 221 9.98198434901656e+00 9.97627439806637e+00
+ 222 9.97853678731273e+00 9.98127100659218e+00
+ 223 9.97475984191141e+00 9.98785371236258e+00
+ 224 9.97140286510626e+00 9.99492286335624e+00
+ 225 9.96917137580259e+00 1.00005443231922e+01
+ 226 9.96854523900174e+00 1.00023222923235e+01
+ 227 9.96967375964547e+00 9.99790273206806e+00
+ 228 9.97237636771905e+00 9.98555960216881e+00
+ 229 9.97624253505807e+00 9.96473792067690e+00
+ 230 9.98078777310055e+00 9.93636511602182e+00
+ 231 9.98560846780419e+00 9.90275990393703e+00
+ 232 9.99048787217569e+00 9.86710855077386e+00
+ 233 9.99543040822038e+00 9.83269539984149e+00
+ 234 1.00006246021103e+01 9.80221208335553e+00
+ 235 1.00063530848982e+01 9.77738136586701e+00
+ 236 1.00128741709083e+01 9.75887400813685e+00
+ 237 1.00203106975850e+01 9.74632163179798e+00
+ 238 1.00285805371730e+01 9.73844350416337e+00
+ 239 1.00373945897865e+01 9.73349215182819e+00
+ 240 1.00463194539327e+01 9.72980720779576e+00
+ 241 1.00548770491533e+01 9.72611599020063e+00
+ 242 1.00626421174965e+01 9.72152572108181e+00
+ 243 1.00693109823863e+01 9.71531423107737e+00
+ 244 1.00747300690509e+01 9.70668632474813e+00
+ 245 1.00788811512303e+01 9.69472082245661e+00
+ 246 1.00818281591535e+01 9.67872530149764e+00
+ 247 1.00836382918008e+01 9.65899116363609e+00
+ 248 1.00843077585461e+01 9.63702967428387e+00
+ 249 1.00837304601058e+01 9.61431312359133e+00
+ 250 1.00817369874724e+01 9.59193249256670e+00
+ 251 1.00781951382998e+01 9.57162234547176e+00
+ 252 1.00731274409141e+01 9.55557274350384e+00
+ 253 1.00667870632608e+01 9.54560001126946e+00
+ 254 1.00596598859158e+01 9.54253147668434e+00
+ 255 1.00523956909045e+01 9.54593692832520e+00
+ 256 1.00457028282132e+01 9.55423082330650e+00
+ 257 1.00402418669526e+01 9.56514761944992e+00
+ 258 1.00365397691695e+01 9.57641296971103e+00
+ 259 1.00349276270394e+01 9.58620624196598e+00
+ 260 1.00355019919770e+01 9.59332346959128e+00
+ 261 1.00381137097146e+01 9.59732188686984e+00
+ 262 1.00423905760179e+01 9.59837618250971e+00
+ 263 1.00477959188736e+01 9.59679324477687e+00
+ 264 1.00537068007149e+01 9.59269523141530e+00
+ 265 1.00594937260641e+01 9.58610120816249e+00
+ 266 1.00645870781682e+01 9.57722117048002e+00
+ 267 1.00685316571224e+01 9.56668493985151e+00
+ 268 1.00710357823615e+01 9.55556251047062e+00
+ 269 1.00720144042107e+01 9.54520978473172e+00
+ 270 1.00716144493745e+01 9.53703781183182e+00
+ 271 1.00701992199135e+01 9.53227489206590e+00
+ 272 1.00682808706064e+01 9.53173333554826e+00
+ 273 1.00663988075209e+01 9.53554943194497e+00
+ 274 1.00649733063520e+01 9.54299862049767e+00
+ 275 1.00641836485840e+01 9.55262143610080e+00
+ 276 1.00639178664285e+01 9.56271517955029e+00
+ 277 1.00638153921535e+01 9.57192148747872e+00
+ 278 1.00633853985923e+01 9.57957875475062e+00
+ 279 1.00621626720543e+01 9.58572327394556e+00
+ 280 1.00598570838615e+01 9.59085686511578e+00
+ 281 1.00564566071967e+01 9.59567423393283e+00
+ 282 1.00522576614697e+01 9.60085550637412e+00
+ 283 1.00478091897332e+01 9.60690040068280e+00
+ 284 1.00437767664032e+01 9.61396708331890e+00
+ 285 1.00407546813490e+01 9.62178118810825e+00
+ 286 1.00390773261870e+01 9.62975547860500e+00
+ 287 1.00386906040191e+01 9.63733595704590e+00
+ 288 1.00391292740982e+01 9.64435229335154e+00
+ 289 1.00396077171765e+01 9.65114124926381e+00
+ 290 1.00391967746350e+01 9.65843904962787e+00
+ 291 1.00370409303829e+01 9.66713735495098e+00
+ 292 1.00325613495850e+01 9.67798035621834e+00
+ 293 1.00255913568518e+01 9.69130440474672e+00
+ 294 1.00164044158125e+01 9.70689841022156e+00
+ 295 1.00056261321876e+01 9.72399810930261e+00
+ 296 9.99406221883501e+00 9.74140402524052e+00
+ 297 9.98250803362175e+00 9.75776438941627e+00
+ 298 9.97160202027972e+00 9.77203069297329e+00
+ 299 9.96175637151037e+00 9.78379375044905e+00
+ 300 9.95315918568411e+00 9.79318883680258e+00
diff --git a/examples/USER/colvars/peptide2.colvars.state b/examples/USER/colvars/peptide2.colvars.state
index cfb7c49930..5272bb7c4a 100644
--- a/examples/USER/colvars/peptide2.colvars.state
+++ b/examples/USER/colvars/peptide2.colvars.state
@@ -1,17 +1,18 @@
configuration {
step 100
dt 2.000000e+00
+ version 2018-11-16
}
colvar {
name one
- x 1.00387424212228e+01
+ x 1.00387423506482e+01
}
-harmonic {
+restraint {
configuration {
+ step 100
name h_pot
- stage 4044288781530052640
}
}
diff --git a/examples/USER/colvars/peptide2.colvars.traj b/examples/USER/colvars/peptide2.colvars.traj
index 2c4bf7ad54..0d8931bda7 100644
--- a/examples/USER/colvars/peptide2.colvars.traj
+++ b/examples/USER/colvars/peptide2.colvars.traj
@@ -1,102 +1,102 @@
-# step one
- 0 1.23398428397332e+01
- 1 1.23379000531837e+01
- 2 1.22833752132682e+01
- 3 1.21783464524822e+01
- 4 1.20268109152646e+01
- 5 1.18342676552027e+01
- 6 1.16071240696111e+01
- 7 1.13522568477758e+01
- 8 1.10769760454451e+01
- 9 1.07892333501017e+01
- 10 1.04978607983300e+01
- 11 1.02148368912480e+01
- 12 9.95820967758655e+00
- 13 9.74528082635713e+00
- 14 9.59065550809125e+00
- 15 9.49025917553263e+00
- 16 9.43254360388750e+00
- 17 9.41011962734900e+00
- 18 9.41602364253240e+00
- 19 9.44413444723206e+00
- 20 9.49001191595699e+00
- 21 9.55036186844267e+00
- 22 9.62258413071055e+00
- 23 9.70460340526413e+00
- 24 9.79475248209609e+00
- 25 9.89135077720185e+00
- 26 9.99213105078110e+00
- 27 1.00938499722663e+01
- 28 1.01925349210626e+01
- 29 1.02845107805173e+01
- 30 1.03676652352347e+01
- 31 1.04416367894860e+01
- 32 1.05071334937552e+01
- 33 1.05650452299048e+01
- 34 1.06158824214188e+01
- 35 1.06595186275218e+01
- 36 1.06948928511102e+01
- 37 1.07202580715959e+01
- 38 1.07337399401028e+01
- 39 1.07331885445159e+01
- 40 1.07158932314825e+01
- 41 1.06789136129953e+01
- 42 1.06198862520319e+01
- 43 1.05380120055201e+01
- 44 1.04346603936480e+01
- 45 1.03132931131809e+01
- 46 1.01792839195940e+01
- 47 1.00398967921774e+01
- 48 9.90373826474332e+00
- 49 9.77934819842326e+00
- 50 9.67344128626180e+00
- 51 9.58957431460176e+00
- 52 9.52771755964755e+00
- 53 9.48463676001684e+00
- 54 9.45495927636316e+00
- 55 9.43277262066999e+00
- 56 9.41329687195946e+00
- 57 9.39418023785890e+00
- 58 9.37608079167942e+00
- 59 9.36244026161597e+00
- 60 9.35853356967195e+00
- 61 9.36993825765332e+00
- 62 9.40084295384763e+00
- 63 9.45286334548428e+00
- 64 9.52464492798022e+00
- 65 9.61230778865749e+00
- 66 9.71074173620872e+00
- 67 9.81506921139973e+00
- 68 9.92117599348263e+00
- 69 1.00244217575122e+01
- 70 1.01178260477346e+01
- 71 1.01986938379172e+01
- 72 1.02670956368544e+01
- 73 1.03213051063305e+01
- 74 1.03597191337854e+01
- 75 1.03817745676591e+01
- 76 1.03880610583944e+01
- 77 1.03809103738027e+01
- 78 1.03645558156884e+01
- 79 1.03441497701913e+01
- 80 1.03243653409000e+01
- 81 1.03082112818858e+01
- 82 1.02961296917318e+01
- 83 1.02862106580352e+01
- 84 1.02756069146933e+01
- 85 1.02618115908758e+01
- 86 1.02435132305408e+01
- 87 1.02212121470422e+01
- 88 1.01972799936680e+01
- 89 1.01743931780361e+01
- 90 1.01538342930689e+01
- 91 1.01363020288600e+01
- 92 1.01223080393853e+01
- 93 1.01118050646187e+01
- 94 1.01038513159042e+01
- 95 1.00967020139234e+01
- 96 1.00885782989097e+01
- 97 1.00784257293241e+01
- 98 1.00661428832570e+01
- 99 1.00524912515310e+01
- 100 1.00387424212228e+01
+# step one
+ 0 1.23398428397332e+01
+ 1 1.23379000532662e+01
+ 2 1.22833752135957e+01
+ 3 1.21783464514507e+01
+ 4 1.20268109095184e+01
+ 5 1.18342676394048e+01
+ 6 1.16071240372003e+01
+ 7 1.13522567926249e+01
+ 8 1.10769759646337e+01
+ 9 1.07892332454600e+01
+ 10 1.04978606745989e+01
+ 11 1.02148367517604e+01
+ 12 9.95820954052204e+00
+ 13 9.74528077043305e+00
+ 14 9.59065564952749e+00
+ 15 9.49025959957862e+00
+ 16 9.43254431868731e+00
+ 17 9.41012058917623e+00
+ 18 9.41602481112176e+00
+ 19 9.44413580740584e+00
+ 20 9.49001346044027e+00
+ 21 9.55036359015270e+00
+ 22 9.62258602486444e+00
+ 23 9.70460545744668e+00
+ 24 9.79475465622561e+00
+ 25 9.89135302429916e+00
+ 26 9.99213332770717e+00
+ 27 1.00938522423366e+01
+ 28 1.01925371414626e+01
+ 29 1.02845129002944e+01
+ 30 1.03676671987640e+01
+ 31 1.04416385355998e+01
+ 32 1.05071349561950e+01
+ 33 1.05650463398331e+01
+ 34 1.06158831174766e+01
+ 35 1.06595188661313e+01
+ 36 1.06948926085038e+01
+ 37 1.07202573517647e+01
+ 38 1.07337387802787e+01
+ 39 1.07331870068021e+01
+ 40 1.07158913924701e+01
+ 41 1.06789115566470e+01
+ 42 1.06198840652253e+01
+ 43 1.05380097743725e+01
+ 44 1.04346581978275e+01
+ 45 1.03132910149185e+01
+ 46 1.01792819503691e+01
+ 47 1.00398949454818e+01
+ 48 9.90373650268307e+00
+ 49 9.77934647164350e+00
+ 50 9.67343955381284e+00
+ 51 9.58957255517495e+00
+ 52 9.52771577288560e+00
+ 53 9.48463495848957e+00
+ 54 9.45495747488851e+00
+ 55 9.43277083061229e+00
+ 56 9.41329510571902e+00
+ 57 9.39417852043035e+00
+ 58 9.37607916767444e+00
+ 59 9.36243879601093e+00
+ 60 9.35853234890725e+00
+ 61 9.36993739187210e+00
+ 62 9.40084256925489e+00
+ 63 9.45286356660258e+00
+ 64 9.52464585631223e+00
+ 65 9.61230948096192e+00
+ 66 9.71074418990813e+00
+ 67 9.81507236552599e+00
+ 68 9.92117974657176e+00
+ 69 1.00244259961919e+01
+ 70 1.01178306268727e+01
+ 71 1.01986985644537e+01
+ 72 1.02671003889995e+01
+ 73 1.03213098011429e+01
+ 74 1.03597236984298e+01
+ 75 1.03817789163109e+01
+ 76 1.03880650963390e+01
+ 77 1.03809140245635e+01
+ 78 1.03645590344102e+01
+ 79 1.03441525373194e+01
+ 80 1.03243676495902e+01
+ 81 1.03082131278348e+01
+ 82 1.02961310659179e+01
+ 83 1.02862115513553e+01
+ 84 1.02756073299153e+01
+ 85 1.02618115461408e+01
+ 86 1.02435127550163e+01
+ 87 1.02212112849545e+01
+ 88 1.01972788307491e+01
+ 89 1.01743918261207e+01
+ 90 1.01538328424605e+01
+ 91 1.01363005552771e+01
+ 92 1.01223066231827e+01
+ 93 1.01118037967830e+01
+ 94 1.01038502876980e+01
+ 95 1.00967012947728e+01
+ 96 1.00885779123137e+01
+ 97 1.00784256309007e+01
+ 98 1.00661429612272e+01
+ 99 1.00524913461711e+01
+ 100 1.00387423506482e+01
diff --git a/examples/USER/diffraction/BulkNi.in b/examples/USER/diffraction/in.BulkNi
similarity index 92%
rename from examples/USER/diffraction/BulkNi.in
rename to examples/USER/diffraction/in.BulkNi
index 8315e57750..ab82986f50 100644
--- a/examples/USER/diffraction/BulkNi.in
+++ b/examples/USER/diffraction/in.BulkNi
@@ -1,5 +1,4 @@
variable A string bulkNi
-log $A.log
boundary p p p
@@ -26,7 +25,7 @@ fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] &
fix 2 all saed/vtk 1 1 1 c_SAED file $A_001.saed
-dump 1 all custom 1 $A.dump id x y z
+#dump 1 all custom 1 $A.dump id x y z
run 0
unfix 1
diff --git a/examples/USER/diffraction/log.27Nov18.BulkNi.g++.1 b/examples/USER/diffraction/log.27Nov18.BulkNi.g++.1
new file mode 100644
index 0000000000..d716f827e0
--- /dev/null
+++ b/examples/USER/diffraction/log.27Nov18.BulkNi.g++.1
@@ -0,0 +1,72 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+variable A string bulkNi
+
+boundary p p p
+
+units metal
+timestep 0.001
+
+lattice fcc 3.52
+Lattice spacing in x,y,z = 3.52 3.52 3.52
+region box block 0 20 0 20 0 20
+create_box 1 box
+Created orthogonal box = (0 0 0) to (70.4 70.4 70.4)
+ 1 by 1 by 1 MPI processor grid
+create_atoms 1 box
+Created 32000 atoms
+ Time spent = 0.0037179 secs
+
+pair_style none
+mass * 58.71
+atom_modify sort 0 0
+
+compute XRD all xrd 1.541838 Ni 2Theta 40 80 c 2 2 2 LP 1 echo
+
+compute SAED all saed 0.0251 Ni Kmax 0.85 Zone 0 0 0 c 0.025 0.025 0.025 dR_Ewald 0.01 echo manual
+
+fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] mode vector file $A.hist.xrd
+fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] mode vector file bulkNi.hist.xrd
+
+fix 2 all saed/vtk 1 1 1 c_SAED file $A_001.saed
+fix 2 all saed/vtk 1 1 1 c_SAED file bulkNi_001.saed
+
+#dump 1 all custom 1 $A.dump id x y z
+run 0
+Per MPI rank memory allocation (min/avg/max) = 21.91 | 21.91 | 21.91 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 0 0 0 0 0
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 32000 atoms
+
+314.6% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+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 | | 9.537e-07 | | |100.00
+
+Nlocal: 32000 ave 32000 max 32000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 2461 ave 2461 max 2461 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
+
+unfix 1
+unfix 2
+uncompute XRD
+uncompute SAED
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:03:30
diff --git a/examples/USER/diffraction/log.27Nov18.BulkNi.g++.4 b/examples/USER/diffraction/log.27Nov18.BulkNi.g++.4
new file mode 100644
index 0000000000..04761a1e06
--- /dev/null
+++ b/examples/USER/diffraction/log.27Nov18.BulkNi.g++.4
@@ -0,0 +1,72 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+variable A string bulkNi
+
+boundary p p p
+
+units metal
+timestep 0.001
+
+lattice fcc 3.52
+Lattice spacing in x,y,z = 3.52 3.52 3.52
+region box block 0 20 0 20 0 20
+create_box 1 box
+Created orthogonal box = (0 0 0) to (70.4 70.4 70.4)
+ 1 by 2 by 2 MPI processor grid
+create_atoms 1 box
+Created 32000 atoms
+ Time spent = 0.0010488 secs
+
+pair_style none
+mass * 58.71
+atom_modify sort 0 0
+
+compute XRD all xrd 1.541838 Ni 2Theta 40 80 c 2 2 2 LP 1 echo
+
+compute SAED all saed 0.0251 Ni Kmax 0.85 Zone 0 0 0 c 0.025 0.025 0.025 dR_Ewald 0.01 echo manual
+
+fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] mode vector file $A.hist.xrd
+fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] mode vector file bulkNi.hist.xrd
+
+fix 2 all saed/vtk 1 1 1 c_SAED file $A_001.saed
+fix 2 all saed/vtk 1 1 1 c_SAED file bulkNi_001.saed
+
+#dump 1 all custom 1 $A.dump id x y z
+run 0
+Per MPI rank memory allocation (min/avg/max) = 16.08 | 16.08 | 16.08 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 0 0 0 0 0
+Loop time of 1.84774e-06 on 4 procs for 0 steps with 32000 atoms
+
+162.4% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.848e-06 | | |100.00
+
+Nlocal: 8000 ave 8000 max 8000 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost: 1041 ave 1041 max 1041 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+unfix 1
+unfix 2
+uncompute XRD
+uncompute SAED
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:54
diff --git a/examples/USER/drude/butane/log.27Nov18.butane.lang.g++.1 b/examples/USER/drude/butane/log.27Nov18.butane.lang.g++.1
new file mode 100644
index 0000000000..0302966447
--- /dev/null
+++ b/examples/USER/drude/butane/log.27Nov18.butane.lang.g++.1
@@ -0,0 +1,193 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+# 250 butane system for drude polarizability example (Langevin)
+
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+dihedral_style opls
+special_bonds lj/coul 0.0 0.0 0.5
+
+pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.089 8.0
+pair_modify mix geometric tail yes
+kspace_style pppm 1.0e-4
+
+read_data data.butane
+ orthogonal box = (-19.1 -19.0999 -19.1) to (19.1 19.1 19.1)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 4500 atoms
+ scanning bonds ...
+ 5 = max bonds/atom
+ scanning angles ...
+ 6 = max angles/atom
+ scanning dihedrals ...
+ 9 = max dihedrals/atom
+ reading bonds ...
+ 4250 bonds
+ reading angles ...
+ 6000 angles
+ reading dihedrals ...
+ 6750 dihedrals
+ 5 = max # of 1-2 neighbors
+ 8 = max # of 1-3 neighbors
+ 12 = max # of 1-4 neighbors
+ 17 = max # of special neighbors
+
+comm_modify vel yes
+
+group gBUTANE molecule 1:250
+4500 atoms in group gBUTANE
+group gCORES type 1 2 3
+3500 atoms in group gCORES
+group gDRUDES type 4 5
+1000 atoms in group gDRUDES
+
+pair_coeff 1 1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
+pair_coeff 1 2 lj/cut/coul/long 0.065997 3.500000 # C3H C2H
+pair_coeff 1 3 lj/cut/coul/long 0.044496 2.958040 # C3H H
+pair_coeff 2 2 lj/cut/coul/long 0.065997 3.500000 # C2H C2H
+pair_coeff 2 3 lj/cut/coul/long 0.044496 2.958040 # C2H H
+pair_coeff 3 3 lj/cut/coul/long 0.029999 2.500000 # H H
+pair_coeff * 4*5 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
+pair_coeff 1 * thole 1.368000
+pair_coeff 2 * thole 1.368000
+pair_coeff 4 * thole 1.368000
+pair_coeff 5 * thole 1.368000
+
+neighbor 2.0 bin
+
+variable vTEMP equal 260.0
+variable vTEMP_D equal 1.0
+variable vPRESS equal 1.0
+
+velocity gCORES create ${vTEMP} 12345
+velocity gCORES create 260 12345
+velocity gDRUDES create ${vTEMP_D} 12345
+velocity gDRUDES create 1 12345
+
+fix fDRUDE all drude C C N D D
+
+fix fSHAKE gCORES shake 0.0001 20 0 b 2 4
+ 0 = # of size 2 clusters
+ 500 = # of size 3 clusters
+ 500 = # of size 4 clusters
+ 0 = # of frozen angles
+
+fix fLANG all langevin/drude ${vTEMP} 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
+fix fLANG all langevin/drude 260 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
+fix fLANG all langevin/drude 260 100.0 200611 1 20.0 260514 zero yes
+fix fNPH all nve
+
+compute cTEMP all temp/drude
+
+thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
+thermo 50
+
+timestep 0.5
+run 2000
+PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
+ G vector (1/distance) = 0.367867
+ grid = 36 36 36
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.031354
+ estimated relative force accuracy = 9.44215e-05
+ using double precision FFTs
+ 3d grid and FFT values/proc = 79507 46656
+Rebuild special list taking Drude particles into account
+Old max number of 1-2 to 1-4 neighbors: 17
+New max number of 1-2 to 1-4 neighbors: 17 (+0)
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 10
+ ghost atom cutoff = 10
+ binsize = 5, bins = 8 8 8
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair lj/cut/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+ (2) pair thole, perpetual, skip from (1)
+ attributes: half, newton on
+ pair build: skip
+ stencil: none
+ bin: none
+Per MPI rank memory allocation (min/avg/max) = 26.29 | 26.29 | 26.29 Mbytes
+Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2]
+ 0 0 6535.5187 2714.74 248.45112 3820.7787 3724.3278 140.75328 1.4735401 0 -518.77975 595169.42 -594696.41 4439.7916 55742.797 334.61375 18.435655
+ 50 1.8285224 3442.9216 2047.8425 187.41713 1395.0792 844.61103 802.43438 114.10967 0 -765.532 595242.44 -594842.98 3027.409 55742.797 200.4343 152.51723
+ 100 3.7075663 2949.9137 1973.6229 180.62461 976.29073 358.0742 923.62856 174.43734 0 -919.88297 595306.76 -594866.72 2009.106 55742.797 229.49986 50.10998
+ 150 5.5383921 2885.0697 1951.4547 178.59578 933.61499 234.26452 991.10197 194.44106 0 -910.03339 595293.22 -594869.38 4963.8801 55742.797 240.13548 14.311317
+ 200 7.4217758 2890.343 1901.2801 174.00384 989.06297 227.57533 1077.5605 200.01467 0 -943.83325 595298.11 -594870.36 2977.5804 55742.797 237.27186 5.1150968
+ 250 9.2994335 2922.348 1945.2702 178.02978 977.07781 212.26144 1127.8726 194.65284 0 -984.2934 595297.59 -594871.01 1592.2372 55742.797 243.81864 2.4147813
+ 300 11.125204 2986.575 2013.159 184.24291 973.41608 212.85963 1130.6272 194.90599 0 -992.98724 595299.3 -594871.29 2816.8628 55742.797 252.63444 1.681279
+ 350 12.99769 3051.4916 1978.4541 181.06675 1073.0375 228.43411 1195.4688 205.43169 0 -982.55178 595297.25 -594871 1408.7973 55742.797 248.34887 1.4666749
+ 400 14.865399 3011.3983 1995.0047 182.58145 1016.3936 237.79955 1167.8185 197.49857 0 -1014.9362 595298.99 -594870.78 1456.5007 55742.797 250.45674 1.3981189
+ 450 16.681866 3010.262 1976.9744 180.93133 1033.2876 216.3478 1196.7189 197.65964 0 -1005.6015 595298.72 -594870.56 1296.528 55742.797 248.1869 1.4022273
+ 500 18.553431 3051.4554 2022.049 185.05652 1029.4064 220.84993 1196.1502 199.57249 0 -1014.3775 595298.27 -594871.05 2481.7571 55742.797 253.85835 1.3999256
+ 550 20.416665 3086.0021 2018.9226 184.7704 1067.0796 221.95877 1215.9767 213.3405 0 -1012.5564 595299.48 -594871.12 1694.9376 55742.797 253.47686 1.3683935
+ 600 22.27849 3110.9928 2030.8992 185.86649 1080.0935 220.35725 1253.9571 208.13083 0 -1030.4314 595298.96 -594870.88 -76.102661 55742.797 254.95682 1.4397403
+ 650 24.087152 3154.373 2024.8469 185.31258 1129.5261 221.85968 1283.352 210.69451 0 -1015.2311 595299.67 -594870.82 1280.5683 55742.797 254.20302 1.4194509
+ 700 25.941822 3133.85 2054.2045 187.99938 1079.6454 225.19338 1242.7819 192.54094 0 -1010.8971 595301.2 -594871.18 696.8538 55742.797 257.8878 1.4422435
+ 750 27.79477 3189.0815 2103.7507 192.53381 1085.3308 219.46949 1243.7676 203.10695 0 -1010.2442 595299.93 -594870.7 483.46393 55742.797 264.14441 1.3796789
+ 800 29.64589 3173.663 2053.4832 187.93336 1120.1799 219.59931 1256.2721 218.76191 0 -1003.0067 595299.37 -594870.81 543.09774 55742.797 257.81268 1.4005681
+ 850 31.44585 3221.2873 2083.5215 190.68244 1137.7658 224.0492 1276.9143 219.91997 0 -1011.193 595298.47 -594870.4 143.54962 55742.797 261.60038 1.3772624
+ 900 33.293605 3214.96 2053.8414 187.96614 1161.1187 222.21434 1296.0291 226.57612 0 -1013.6289 595300.61 -594870.68 473.39553 55742.797 257.85596 1.4053153
+ 950 35.166863 3213.1086 2123.777 194.3666 1089.3317 221.79126 1251.6851 200.63798 0 -1014.0889 595300.01 -594870.7 1206.8497 55742.797 266.62111 1.4935247
+ 1000 36.983663 3211.3103 2079.738 190.33618 1131.5723 225.4767 1260.2162 204.61245 0 -986.95685 595298.7 -594870.48 787.31501 55742.797 261.0928 1.4615275
+ 1050 38.806926 3199.3221 2095.9148 191.81667 1103.4073 212.62976 1255.417 208.36886 0 -1001.9237 595299.13 -594870.21 239.45594 55742.797 263.14173 1.4246893
+ 1100 40.634771 3199.8694 2067.6467 189.2296 1132.2227 235.50505 1264.2214 198.42446 0 -994.78564 595299.12 -594870.26 830.67515 55742.797 259.58627 1.4225726
+ 1150 42.427903 3172.4663 2083.0988 190.64376 1089.3675 209.20043 1236.7213 204.50261 0 -990.26027 595299.43 -594870.22 1355.1408 55742.797 261.54264 1.389433
+ 1200 44.302469 3178.2153 2055.1801 188.08866 1123.0351 230.76616 1258.2175 205.04893 0 -999.28826 595298.25 -594869.96 819.5423 55742.797 258.01926 1.4189827
+ 1250 46.164956 3224.5367 2108.1449 192.93596 1116.3918 235.56939 1247.0387 212.74774 0 -1007.3896 595298.16 -594869.74 -146.38102 55742.797 264.67477 1.4395372
+ 1300 48.015128 3286.0631 2125.3364 194.50931 1160.7267 236.69229 1272.7247 218.49151 0 -995.46842 595298.38 -594870.1 434.46496 55742.797 266.83295 1.451771
+ 1350 49.79655 3247.1808 2087.4518 191.04214 1159.7291 215.07571 1301.219 211.43766 0 -995.15128 595297.24 -594870.09 1501.3496 55742.797 262.07016 1.44305
+ 1400 51.624074 3194.7716 2041.9251 186.87557 1152.8466 236.94802 1261.0635 209.14663 0 -982.03995 595297.35 -594869.63 346.64925 55742.797 256.31352 1.5208162
+ 1450 53.450535 3229.6083 2087.4545 191.04239 1142.1538 246.85361 1264.077 205.22437 0 -1003.5382 595299.44 -594869.9 278.1536 55742.797 262.08335 1.4087832
+ 1500 55.288627 3249.6608 2089.8541 191.262 1159.8067 238.99337 1274.9502 206.61799 0 -988.99015 595297.98 -594869.75 636.34142 55742.797 262.36618 1.4595924
+ 1550 57.093174 3273.2213 2122.5463 194.25397 1150.675 230.16428 1274.9965 195.7686 0 -979.24728 595298.84 -594869.85 528.01943 55742.797 266.47594 1.4678006
+ 1600 58.978489 3288.6787 2120.7284 194.0876 1167.9503 229.10278 1274.2494 205.30619 0 -969.94195 595298.85 -594869.62 1126.6579 55742.797 266.23416 1.5026913
+ 1650 60.803467 3286.3327 2148.1031 196.59291 1138.2295 234.18582 1256.2009 214.69184 0 -995.41699 595298.38 -594869.81 -457.07393 55742.797 269.67989 1.4977223
+ 1700 62.624963 3296.9487 2092.8432 191.53556 1204.1055 238.05554 1313.8592 213.47968 0 -989.09874 595297.16 -594869.35 981.42569 55742.797 262.7423 1.4593707
+ 1750 64.39829 3310.3958 2097.6547 191.97591 1212.7411 243.56621 1309.681 210.07115 0 -978.63733 595297.78 -594869.72 -41.877565 55742.797 263.31945 1.5344885
+ 1800 66.216881 3229.7417 2079.7567 190.33789 1149.985 226.57585 1276.3941 202.60118 0 -984.26122 595298.62 -594869.94 515.97995 55742.797 261.07174 1.5239416
+ 1850 68.038292 3199.6375 2033.1459 186.0721 1166.4916 242.84458 1267.7768 212.87764 0 -984.52187 595296.72 -594869.21 440.77319 55742.797 255.22287 1.4839954
+ 1900 69.841965 3155.3872 2019.0731 184.78417 1136.3141 213.38104 1263.0105 213.0042 0 -980.43253 595296.92 -594869.57 469.76979 55742.797 253.48524 1.3965366
+ 1950 71.702563 3191.9366 2051.5475 187.75621 1140.3891 211.61608 1278.9441 206.1048 0 -984.04544 595297.56 -594869.79 758.07165 55742.797 257.54478 1.4655839
+ 2000 73.520102 3214.3938 2041.9357 186.87654 1172.4582 237.13198 1275.4194 218.0467 0 -985.25597 595296.76 -594869.64 375.81502 55742.797 256.33161 1.4761528
+Loop time of 73.5201 on 1 procs for 2000 steps with 4500 atoms
+
+Performance: 1.175 ns/day, 20.422 hours/ns, 27.203 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 50.346 | 50.346 | 50.346 | 0.0 | 68.48
+Bond | 3.3227 | 3.3227 | 3.3227 | 0.0 | 4.52
+Kspace | 16.003 | 16.003 | 16.003 | 0.0 | 21.77
+Neigh | 1.3495 | 1.3495 | 1.3495 | 0.0 | 1.84
+Comm | 0.33013 | 0.33013 | 0.33013 | 0.0 | 0.45
+Output | 0.0044131 | 0.0044131 | 0.0044131 | 0.0 | 0.01
+Modify | 2.1068 | 2.1068 | 2.1068 | 0.0 | 2.87
+Other | | 0.05755 | | | 0.08
+
+Nlocal: 4500 ave 4500 max 4500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 8703 ave 8703 max 8703 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 860806 ave 860806 max 860806 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 860806
+Ave neighs/atom = 191.29
+Ave special neighs/atom = 13.3333
+Neighbor list builds = 28
+Dangerous builds = 0
+Total wall time: 0:01:13
diff --git a/examples/USER/drude/butane/log.27Nov18.butane.lang.g++.4 b/examples/USER/drude/butane/log.27Nov18.butane.lang.g++.4
new file mode 100644
index 0000000000..3a0f60f3cb
--- /dev/null
+++ b/examples/USER/drude/butane/log.27Nov18.butane.lang.g++.4
@@ -0,0 +1,193 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+# 250 butane system for drude polarizability example (Langevin)
+
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+dihedral_style opls
+special_bonds lj/coul 0.0 0.0 0.5
+
+pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.089 8.0
+pair_modify mix geometric tail yes
+kspace_style pppm 1.0e-4
+
+read_data data.butane
+ orthogonal box = (-19.1 -19.0999 -19.1) to (19.1 19.1 19.1)
+ 2 by 1 by 2 MPI processor grid
+ reading atoms ...
+ 4500 atoms
+ scanning bonds ...
+ 5 = max bonds/atom
+ scanning angles ...
+ 6 = max angles/atom
+ scanning dihedrals ...
+ 9 = max dihedrals/atom
+ reading bonds ...
+ 4250 bonds
+ reading angles ...
+ 6000 angles
+ reading dihedrals ...
+ 6750 dihedrals
+ 5 = max # of 1-2 neighbors
+ 8 = max # of 1-3 neighbors
+ 12 = max # of 1-4 neighbors
+ 17 = max # of special neighbors
+
+comm_modify vel yes
+
+group gBUTANE molecule 1:250
+4500 atoms in group gBUTANE
+group gCORES type 1 2 3
+3500 atoms in group gCORES
+group gDRUDES type 4 5
+1000 atoms in group gDRUDES
+
+pair_coeff 1 1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
+pair_coeff 1 2 lj/cut/coul/long 0.065997 3.500000 # C3H C2H
+pair_coeff 1 3 lj/cut/coul/long 0.044496 2.958040 # C3H H
+pair_coeff 2 2 lj/cut/coul/long 0.065997 3.500000 # C2H C2H
+pair_coeff 2 3 lj/cut/coul/long 0.044496 2.958040 # C2H H
+pair_coeff 3 3 lj/cut/coul/long 0.029999 2.500000 # H H
+pair_coeff * 4*5 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
+pair_coeff 1 * thole 1.368000
+pair_coeff 2 * thole 1.368000
+pair_coeff 4 * thole 1.368000
+pair_coeff 5 * thole 1.368000
+
+neighbor 2.0 bin
+
+variable vTEMP equal 260.0
+variable vTEMP_D equal 1.0
+variable vPRESS equal 1.0
+
+velocity gCORES create ${vTEMP} 12345
+velocity gCORES create 260 12345
+velocity gDRUDES create ${vTEMP_D} 12345
+velocity gDRUDES create 1 12345
+
+fix fDRUDE all drude C C N D D
+
+fix fSHAKE gCORES shake 0.0001 20 0 b 2 4
+ 0 = # of size 2 clusters
+ 500 = # of size 3 clusters
+ 500 = # of size 4 clusters
+ 0 = # of frozen angles
+
+fix fLANG all langevin/drude ${vTEMP} 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
+fix fLANG all langevin/drude 260 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
+fix fLANG all langevin/drude 260 100.0 200611 1 20.0 260514 zero yes
+fix fNPH all nve
+
+compute cTEMP all temp/drude
+
+thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
+thermo 50
+
+timestep 0.5
+run 2000
+PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
+ G vector (1/distance) = 0.367867
+ grid = 36 36 36
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.031354
+ estimated relative force accuracy = 9.44215e-05
+ using double precision FFTs
+ 3d grid and FFT values/proc = 26875 11664
+Rebuild special list taking Drude particles into account
+Old max number of 1-2 to 1-4 neighbors: 17
+New max number of 1-2 to 1-4 neighbors: 17 (+0)
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 10
+ ghost atom cutoff = 10
+ binsize = 5, bins = 8 8 8
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair lj/cut/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+ (2) pair thole, perpetual, skip from (1)
+ attributes: half, newton on
+ pair build: skip
+ stencil: none
+ bin: none
+Per MPI rank memory allocation (min/avg/max) = 16.75 | 17.03 | 17.13 Mbytes
+Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2]
+ 0 0 6535.5187 2714.74 248.45112 3820.7787 3724.3278 140.75328 1.4735401 0 -518.77975 595169.42 -594696.41 4439.7916 55742.797 334.61375 18.435655
+ 50 0.60067916 3418.0026 2021.3092 184.98882 1396.6934 835.43668 808.1357 113.8069 0 -759.89265 595242.48 -594843.28 3040.8412 55742.797 197.07838 152.67751
+ 100 1.1808443 2892.8432 1932.7674 176.88554 960.07578 363.31823 924.84568 164.52097 0 -931.84989 595306.29 -594867.05 1694.4336 55742.797 224.44681 49.87859
+ 150 1.7504072 2833.9225 1947.7257 178.2545 886.19681 243.64601 972.03324 186.73658 0 -941.85405 595295.47 -594869.83 4603.775 55742.797 239.63159 14.40403
+ 200 2.3280952 2870.6299 1920.2424 175.73925 950.38759 226.3737 1061.7175 186.27763 0 -950.17253 595296.43 -594870.24 2606.5041 55742.797 239.64552 5.1468097
+ 250 2.9009523 2894.0913 1933.574 176.95936 960.51728 215.18824 1118.0957 195.43563 0 -993.95102 595296.54 -594870.8 1812.6379 55742.797 242.26101 2.6446653
+ 300 3.4866827 2959.1219 1970.1936 180.31075 988.92834 209.63552 1155.4811 193.64322 0 -996.9511 595297.92 -594870.8 3371.5528 55742.797 247.17325 1.8304564
+ 350 4.1206505 2988.7765 1988.8664 182.01968 999.91007 217.65998 1148.4029 204.96757 0 -996.5586 595296.05 -594870.61 3021.4005 55742.797 249.63956 1.5179762
+ 400 4.7467482 3014.5638 1983.6589 181.54309 1030.9049 225.81008 1174.5083 214.70193 0 -1012.492 595298.89 -594870.51 668.28879 55742.797 249.02834 1.40089
+ 450 5.3385043 3065.528 2028.5299 185.64965 1036.9981 206.85828 1232.536 204.7453 0 -1034.5447 595297.52 -594870.12 1276.895 55742.797 254.65283 1.4568976
+ 500 5.8841732 3087.3359 1998.9143 182.93925 1088.4216 209.84037 1244.2781 211.45124 0 -1004.5214 595297.9 -594870.53 1811.1357 55742.797 250.95893 1.3696214
+ 550 6.495003 3082.7524 2000.662 183.0992 1082.0904 218.46927 1229.7948 204.12764 0 -997.16039 595297.23 -594870.37 2005.0512 55742.797 251.16775 1.399994
+ 600 7.0529547 3089.1148 2008.9702 183.85957 1080.1445 215.63956 1239.6501 205.6559 0 -1008.3414 595297.61 -594870.07 1579.3906 55742.797 252.19307 1.453043
+ 650 7.6147993 3094.7607 1984.215 181.59398 1110.5457 217.2587 1270.5436 217.11567 0 -1021.7236 595297.37 -594870.02 922.17911 55742.797 249.09972 1.3970954
+ 700 8.1847589 3085.7974 1977.7443 181.00179 1108.0531 226.89107 1263.0937 209.93619 0 -1019.8382 595298.21 -594870.24 1358.6744 55742.797 248.27153 1.4348071
+ 750 8.7551639 3098.7075 1990.5214 182.17114 1108.186 210.53964 1263.8112 208.67005 0 -1002.6807 595298.31 -594870.47 1389.4827 55742.797 249.86686 1.4670711
+ 800 9.3312614 3106.7743 2001.1286 183.14191 1105.6457 223.39008 1267.3688 200.94765 0 -1014.1025 595298.4 -594870.36 498.96153 55742.797 251.20537 1.4561965
+ 850 9.9120548 3162.1905 2015.7594 184.4809 1146.4311 238.91403 1296.3319 216.49567 0 -1033.2993 595298.07 -594870.08 -146.24973 55742.797 253.06241 1.4124079
+ 900 10.506582 3151.6622 2017.7351 184.66172 1133.9272 225.66798 1259.6857 214.41352 0 -993.82625 595298.42 -594870.44 855.52595 55742.797 253.32946 1.3630807
+ 950 11.073148 3108.5571 1984.4638 181.61676 1124.0933 219.09683 1258.9728 215.5009 0 -998.11162 595299.1 -594870.46 742.29532 55742.797 249.13228 1.3937456
+ 1000 11.712476 3151.1431 2010.1073 183.96363 1141.0358 234.62673 1262.3296 218.152 0 -1001.9319 595297.94 -594870.08 -15.429859 55742.797 252.31702 1.5039719
+ 1050 12.416933 3154.9906 2025.2409 185.34864 1129.7498 240.28475 1245.2732 211.12104 0 -994.07995 595297.56 -594870.41 220.34341 55742.797 254.21036 1.5313366
+ 1100 13.000971 3146.7058 2015.0512 184.41609 1131.6546 217.69098 1255.773 216.52818 0 -985.5434 595297.52 -594870.32 245.54987 55742.797 252.9731 1.4117211
+ 1150 13.566174 3184.3315 2097.0388 191.91954 1087.2926 210.06417 1226.6616 216.15719 0 -994.73562 595299.65 -594870.51 960.8241 55742.797 263.29333 1.3975188
+ 1200 14.098352 3181.1191 2062.3454 188.74443 1118.7737 228.90526 1255.3357 202.92363 0 -997.73355 595299.52 -594870.18 341.31357 55742.797 258.91222 1.4415835
+ 1250 14.653097 3174.3638 2030.9146 185.8679 1143.4492 239.32477 1267.7689 201.40964 0 -992.67835 595297.78 -594870.16 399.69023 55742.797 254.97189 1.4037218
+ 1300 15.198202 3181.4157 2020.4604 184.91114 1160.9553 213.94195 1283.8134 212.79399 0 -977.52401 595298.12 -594870.19 141.81633 55742.797 253.64065 1.447907
+ 1350 15.763844 3221.4526 2077.8786 190.16601 1143.574 237.97099 1261.8854 206.43835 0 -991.01514 595298.43 -594870.14 293.86155 55742.797 260.85797 1.4643006
+ 1400 16.36341 3273.4082 2117.3713 193.78035 1156.0369 241.63847 1257.3077 215.03947 0 -986.42491 595298.6 -594870.13 881.28305 55742.797 265.82788 1.4598428
+ 1450 16.907335 3277.2159 2086.1619 190.92409 1191.054 245.42292 1289.0177 220.33432 0 -991.71405 595297.92 -594869.93 24.577369 55742.797 261.91752 1.4173689
+ 1500 17.461373 3277.8652 2139.2814 195.78556 1138.5838 230.79453 1253.5268 210.7018 0 -984.94169 595298.66 -594870.16 612.24618 55742.797 268.59444 1.432741
+ 1550 17.996041 3247.9903 2120.4397 194.06118 1127.5505 237.85251 1244.2413 207.38138 0 -989.02975 595297.17 -594870.07 908.40409 55742.797 266.20105 1.4941148
+ 1600 18.546506 3263.2065 2095.2604 191.75678 1167.9461 222.27478 1287.0828 217.80256 0 -988.01164 595299.17 -594870.37 372.09439 55742.797 263.06244 1.4165997
+ 1650 19.087156 3279.007 2102.6708 192.43497 1176.3363 228.35925 1287.432 218.78886 0 -987.87117 595299.94 -594870.32 -277.43091 55742.797 263.9961 1.4129192
+ 1700 19.665064 3297.4084 2103.7436 192.53316 1193.6648 248.40926 1304.8649 202.53258 0 -989.5236 595297.12 -594869.74 1158.9952 55742.797 264.11122 1.4655993
+ 1750 20.367483 3280.0391 2075.6964 189.9663 1204.3427 240.06411 1311.9499 213.18798 0 -987.79028 595296.5 -594869.56 437.83034 55742.797 260.60055 1.4183112
+ 1800 20.942509 3272.2429 2082.8406 190.62013 1189.4023 235.68331 1306.7318 216.11438 0 -997.06553 595297.79 -594869.86 1293.8956 55742.797 261.49937 1.4181999
+ 1850 21.546463 3288.8649 2088.0429 191.09624 1200.822 239.22801 1297.8732 214.15066 0 -979.04152 595298.01 -594869.39 217.43385 55742.797 262.15237 1.4245994
+ 1900 22.118972 3213.0018 2032.382 186.00219 1180.6198 222.35796 1278.9261 222.52754 0 -969.8068 595296.01 -594869.39 563.16684 55742.797 255.16077 1.393322
+ 1950 22.701752 3228.1804 2084.1556 190.74048 1144.0248 232.43889 1247.3333 216.54358 0 -981.18306 595298.59 -594869.7 -309.06733 55742.797 261.65433 1.4460719
+ 2000 23.402514 3297.5065 2091.6171 191.42335 1205.8894 238.75396 1287.293 220.47084 0 -968.78447 595297.97 -594869.81 128.84944 55742.797 262.59803 1.4363623
+Loop time of 23.4026 on 4 procs for 2000 steps with 4500 atoms
+
+Performance: 3.692 ns/day, 6.501 hours/ns, 85.461 timesteps/s
+96.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 12.545 | 13.094 | 13.896 | 14.0 | 55.95
+Bond | 0.83177 | 0.90776 | 0.96459 | 5.1 | 3.88
+Kspace | 6.3904 | 7.1918 | 7.7297 | 18.8 | 30.73
+Neigh | 0.38941 | 0.38974 | 0.38988 | 0.0 | 1.67
+Comm | 0.65148 | 0.70795 | 0.7821 | 5.6 | 3.03
+Output | 0.0028274 | 0.0036304 | 0.0057163 | 2.0 | 0.02
+Modify | 1.0483 | 1.0571 | 1.0693 | 0.9 | 4.52
+Other | | 0.05109 | | | 0.22
+
+Nlocal: 1125 ave 1207 max 1003 min
+Histogram: 1 0 0 0 0 1 0 0 1 1
+Nghost: 5763 ave 5904 max 5656 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+Neighs: 214633 ave 220347 max 204542 min
+Histogram: 1 0 0 0 0 0 1 0 1 1
+
+Total # of neighbors = 858532
+Ave neighs/atom = 190.785
+Ave special neighs/atom = 13.3333
+Neighbor list builds = 28
+Dangerous builds = 0
+Total wall time: 0:00:23
diff --git a/examples/USER/drude/butane/log.27Nov18.butane.nh.g++.1 b/examples/USER/drude/butane/log.27Nov18.butane.nh.g++.1
new file mode 100644
index 0000000000..fbbe14192e
--- /dev/null
+++ b/examples/USER/drude/butane/log.27Nov18.butane.nh.g++.1
@@ -0,0 +1,199 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+# 250 butane system for drude polarizability example (Nose-Hoover)
+
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+dihedral_style opls
+special_bonds lj/coul 0.0 0.0 0.5
+
+pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.089 8.0
+pair_modify mix geometric tail yes
+kspace_style pppm 1.0e-4
+
+read_data data.butane
+ orthogonal box = (-19.1 -19.0999 -19.1) to (19.1 19.1 19.1)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 4500 atoms
+ scanning bonds ...
+ 5 = max bonds/atom
+ scanning angles ...
+ 6 = max angles/atom
+ scanning dihedrals ...
+ 9 = max dihedrals/atom
+ reading bonds ...
+ 4250 bonds
+ reading angles ...
+ 6000 angles
+ reading dihedrals ...
+ 6750 dihedrals
+ 5 = max # of 1-2 neighbors
+ 8 = max # of 1-3 neighbors
+ 12 = max # of 1-4 neighbors
+ 17 = max # of special neighbors
+
+group gBUTANE molecule 1:250
+4500 atoms in group gBUTANE
+group gCORES type 1 2 3
+3500 atoms in group gCORES
+group gDRUDES type 4 5
+1000 atoms in group gDRUDES
+
+pair_coeff 1 1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
+pair_coeff 1 2 lj/cut/coul/long 0.065997 3.500000 # C3H C2H
+pair_coeff 1 3 lj/cut/coul/long 0.044496 2.958040 # C3H H
+pair_coeff 2 2 lj/cut/coul/long 0.065997 3.500000 # C2H C2H
+pair_coeff 2 3 lj/cut/coul/long 0.044496 2.958040 # C2H H
+pair_coeff 3 3 lj/cut/coul/long 0.029999 2.500000 # H H
+pair_coeff * 4*5 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
+pair_coeff 1 * thole 1.368000
+pair_coeff 2 * thole 1.368000
+pair_coeff 4 * thole 1.368000
+pair_coeff 5 * thole 1.368000
+
+neighbor 2.0 bin
+
+variable vTEMP equal 260.0
+variable vTEMP_D equal 1.0
+variable vPRESS equal 1.0
+
+velocity gCORES create ${vTEMP} 12345
+velocity gCORES create 260 12345
+velocity gDRUDES create ${vTEMP_D} 12345
+velocity gDRUDES create 1 12345
+
+fix fDRUDE all drude C C N D D
+
+fix fSHAKE gCORES shake 0.0001 20 0 b 2 4
+ 0 = # of size 2 clusters
+ 500 = # of size 3 clusters
+ 500 = # of size 4 clusters
+ 0 = # of frozen angles
+
+comm_modify vel yes
+compute cTEMP_CORE gCORES temp/com
+compute cTEMP all temp/drude
+
+fix fDIRECT all drude/transform/direct
+fix fNVT1 gCORES nvt temp ${vTEMP} ${vTEMP} 100.0
+fix fNVT1 gCORES nvt temp 260 ${vTEMP} 100.0
+fix fNVT1 gCORES nvt temp 260 260 100.0
+fix fNVT2 gDRUDES nvt temp ${vTEMP_D} ${vTEMP_D} 20.0
+fix fNVT2 gDRUDES nvt temp 1 ${vTEMP_D} 20.0
+fix fNVT2 gDRUDES nvt temp 1 1 20.0
+fix fINVERSE all drude/transform/inverse
+
+fix fMOMENTUM all momentum 100 linear 1 1 1
+
+thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
+thermo 50
+
+timestep 0.5
+run 2000
+PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
+ G vector (1/distance) = 0.367867
+ grid = 36 36 36
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.031354
+ estimated relative force accuracy = 9.44215e-05
+ using double precision FFTs
+ 3d grid and FFT values/proc = 79507 46656
+Rebuild special list taking Drude particles into account
+Old max number of 1-2 to 1-4 neighbors: 17
+New max number of 1-2 to 1-4 neighbors: 17 (+0)
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 10
+ ghost atom cutoff = 10
+ binsize = 5, bins = 8 8 8
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair lj/cut/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+ (2) pair thole, perpetual, skip from (1)
+ attributes: half, newton on
+ pair build: skip
+ stencil: none
+ bin: none
+Per MPI rank memory allocation (min/avg/max) = 26.29 | 26.29 | 26.29 Mbytes
+Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2]
+ 0 0 6535.5187 2714.74 248.45112 3820.7787 3724.3278 140.75328 1.4735401 0 -518.77975 595169.42 -594696.41 4439.7916 55742.797 334.61375 18.435655
+ 50 1.9199426 2090.3465 1466.1274 134.17896 624.21909 190.60044 660.09649 113.3603 0 -768.0633 595300.82 -594872.6 2826.2298 55742.797 184.22006 0.60185015
+ 100 3.8672287 2131.9775 1633.3979 149.48744 498.57958 179.65934 694.88741 164.06284 0 -972.81644 595305.26 -594872.47 1226.789 55742.797 205.4291 0.16019587
+ 150 5.7598403 2177.6381 1711.4959 156.63492 466.14214 134.74039 700.59918 168.27759 0 -965.58407 595300.38 -594872.27 4413.0226 55742.797 215.26856 0.12192183
+ 200 7.7044377 2233.5218 1730.4556 158.3701 503.06611 188.43014 712.9189 165.88668 0 -988.5136 595295.4 -594871.06 2113.5946 55742.797 217.61368 0.22886584
+ 250 9.6830325 2297.301 1773.2292 162.28471 524.07183 151.53589 821.1354 166.81416 0 -1042.1458 595297.16 -594870.43 1173.0574 55742.797 222.691 1.0389647
+ 300 11.612487 2368.3956 1891.828 173.13879 476.56753 142.49028 789.96852 154.5939 0 -1037.1885 595297.25 -594870.54 2520.9226 55742.797 236.85673 3.051144
+ 350 13.534112 2414.4805 1843.9331 168.75548 570.54737 181.42276 808.67959 163.12794 0 -1005.9572 595293.4 -594870.13 2879.5958 55742.797 231.57282 1.0738202
+ 400 15.432559 2466.7093 1924.3089 176.11142 542.40037 167.48008 817.71904 181.25315 0 -1050.6473 595296.37 -594869.77 494.79722 55742.797 241.94266 0.38534823
+ 450 17.325742 2522.7871 1875.8855 171.67974 646.90166 133.40905 944.20903 180.31147 0 -1037.0957 595295.5 -594869.43 63.401476 55742.797 235.86638 0.34369113
+ 500 19.162983 2580.277 1955.7507 178.98895 624.52624 185.08446 827.39298 175.04156 0 -984.94513 595290.88 -594868.93 3484.9214 55742.797 245.79119 0.67067789
+ 550 21.070935 2640.6835 1866.0349 170.77823 774.64852 176.89611 988.92025 176.49761 0 -991.07213 595292.32 -594868.91 1773.3487 55742.797 234.10561 1.7344182
+ 600 22.994624 2690.8564 1876.0664 171.6963 814.79004 186.23916 1032.0131 182.3033 0 -1010.7649 595293.3 -594868.3 919.72494 55742.797 235.38014 1.7010295
+ 650 24.877667 2732.1824 1963.5421 179.70202 768.64029 165.39218 949.23884 183.81872 0 -951.98446 595290.3 -594868.13 2658.9019 55742.797 246.76774 0.68037803
+ 700 26.759878 2775.7295 1921.9362 175.89427 853.7933 175.21242 987.66711 186.48684 0 -918.75412 595291.36 -594868.18 670.06325 55742.797 241.62283 0.44222016
+ 750 28.615888 2820.0743 2038.1503 186.53011 781.92393 168.58533 929.80575 193.62705 0 -939.93789 595298.09 -594868.25 398.72744 55742.797 256.20117 0.55407341
+ 800 30.410775 2865.9592 1943.5754 177.87467 922.38383 197.16018 1009.2236 201.50387 0 -914.81706 595297.54 -594868.23 -717.10982 55742.797 244.0452 1.2420646
+ 850 32.248099 2909.1134 2101.5572 192.33306 807.55624 195.1889 876.12791 184.47417 0 -876.31499 595296.17 -594868.09 -1403.423 55742.797 263.69793 1.8344087
+ 900 34.102496 2938.1375 2038.9241 186.60092 899.21338 183.32678 989.0166 184.31256 0 -889.86015 595300.05 -594867.63 -1087.2756 55742.797 256.12731 1.0106116
+ 950 35.940632 2965.6943 2007.942 183.76546 957.75234 227.45507 972.71509 206.37948 0 -880.42319 595299.46 -594867.83 -1848.76 55742.797 252.40652 0.53885795
+ 1000 37.768527 2994.2318 2058.0187 188.34845 936.2131 170.68954 965.88084 205.36587 0 -833.14442 595294.86 -594867.44 327.63778 55742.797 258.71295 0.52143526
+ 1050 39.603905 3022.9502 2095.3849 191.76817 927.56532 203.90713 935.91395 205.082 0 -845.07245 595294.32 -594866.59 -355.70498 55742.797 263.25608 0.94199109
+ 1100 41.345196 3051.1765 2047.7198 187.4059 1003.4567 212.39896 989.65688 227.20813 0 -856.11279 595297.04 -594866.74 -1402.0226 55742.797 256.98382 1.677375
+ 1150 43.126233 3071.8156 2127.8628 194.74053 943.95283 188.38429 926.24314 223.28057 0 -821.63214 595294.06 -594866.38 550.31162 55742.797 267.19152 1.343134
+ 1200 44.919531 3087.7694 2015.2957 184.43847 1072.4737 199.90941 1034.9531 215.15479 0 -804.43316 595293.38 -594866.49 -333.57889 55742.797 253.2678 0.70913779
+ 1250 46.708812 3102.5825 2176.9514 199.23308 925.63109 155.81514 956.83605 230.07299 0 -847.4765 595296.65 -594866.26 -932.66378 55742.797 273.66546 0.54750847
+ 1300 48.515239 3116.8403 2087.6042 191.05609 1029.2361 209.96221 974.81036 241.13636 0 -823.38395 595292.74 -594866.03 -825.75374 55742.797 262.34482 0.76176534
+ 1350 50.311301 3131.0791 2089.6528 191.24358 1041.4264 186.48162 998.11153 233.70979 0 -801.36955 595290.06 -594865.57 684.79541 55742.797 262.36803 1.3871258
+ 1400 52.135502 3138.996 2186.2583 200.08485 952.73772 168.60362 957.20176 227.71916 0 -826.52254 595291.08 -594865.34 1796.7314 55742.797 274.47405 1.5135697
+ 1450 53.920154 3139.5791 2010.7381 184.02136 1128.841 192.80138 1074.5202 245.37245 0 -807.31625 595288.01 -594864.55 -16.506503 55742.797 252.6314 0.8772328
+ 1500 55.713369 3143.899 2099.4529 192.14047 1044.4461 186.04036 980.83507 242.01351 0 -784.81179 595285 -594864.63 2343.8872 55742.797 263.89144 0.6124176
+ 1550 57.492258 3149.7317 2086.0668 190.91539 1063.6649 165.80538 1056.0892 230.89557 0 -813.37736 595289.09 -594864.84 2260.7336 55742.797 262.17651 0.69483863
+ 1600 59.30172 3156.5347 2013.4253 184.26729 1143.1093 210.65899 1098.2888 243.95147 0 -835.61974 595290.47 -594864.64 -838.56538 55742.797 252.86557 1.1543025
+ 1650 61.139585 3160.0034 2081.0689 190.45799 1078.9345 212.2197 1005.7495 250.37949 0 -813.72039 595289.15 -594864.85 796.20008 55742.797 261.22489 1.5557795
+ 1700 62.942445 3155.5695 2113.3768 193.41478 1042.1927 146.0358 1019.0909 249.77844 0 -798.16322 595290.59 -594865.14 359.703 55742.797 265.47004 1.0739924
+ 1750 64.762126 3151.7963 2063.5473 188.85442 1088.249 224.89092 997.01992 247.37169 0 -807.87664 595291.82 -594864.98 -1081.2896 55742.797 259.34344 0.69485895
+ 1800 66.592646 3150.4284 2097.9263 192.00076 1052.5021 202.22769 974.42253 248.58755 0 -799.53819 595291.61 -594864.8 94.59915 55742.797 263.68436 0.65251966
+ 1850 68.418504 3153.4497 2106.6304 192.79735 1046.8193 177.57201 971.73173 249.90467 0 -777.13268 595289.76 -594865.02 881.42667 55742.797 264.65056 0.99601086
+ 1900 70.216536 3159.2067 2092.2719 191.48328 1066.9348 198.78887 969.41481 260.03017 0 -787.26086 595290.41 -594864.45 606.42691 55742.797 262.6612 1.4839999
+ 1950 72.044671 3164.5166 2059.5681 188.49025 1104.9485 214.12266 1000.4479 263.39571 0 -799.45144 595291.13 -594864.69 -1248.7635 55742.797 258.62997 1.2624764
+ 2000 73.841754 3171.2996 2080.1586 190.37468 1091.1409 179.21893 996.41501 248.41662 0 -760.00915 595292.04 -594864.94 940.6962 55742.797 261.39988 0.78376244
+Loop time of 73.8418 on 1 procs for 2000 steps with 4500 atoms
+
+Performance: 1.170 ns/day, 20.512 hours/ns, 27.085 timesteps/s
+98.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 48.171 | 48.171 | 48.171 | 0.0 | 65.23
+Bond | 3.3962 | 3.3962 | 3.3962 | 0.0 | 4.60
+Kspace | 16.344 | 16.344 | 16.344 | 0.0 | 22.13
+Neigh | 1.6599 | 1.6599 | 1.6599 | 0.0 | 2.25
+Comm | 0.35976 | 0.35976 | 0.35976 | 0.0 | 0.49
+Output | 0.0045705 | 0.0045705 | 0.0045705 | 0.0 | 0.01
+Modify | 3.8475 | 3.8475 | 3.8475 | 0.0 | 5.21
+Other | | 0.05927 | | | 0.08
+
+Nlocal: 4500 ave 4500 max 4500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 10103 ave 10103 max 10103 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 774433 ave 774433 max 774433 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 774433
+Ave neighs/atom = 172.096
+Ave special neighs/atom = 13.3333
+Neighbor list builds = 35
+Dangerous builds = 0
+Total wall time: 0:01:14
diff --git a/examples/USER/drude/butane/log.27Nov18.butane.nh.g++.4 b/examples/USER/drude/butane/log.27Nov18.butane.nh.g++.4
new file mode 100644
index 0000000000..d91bba57b1
--- /dev/null
+++ b/examples/USER/drude/butane/log.27Nov18.butane.nh.g++.4
@@ -0,0 +1,199 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+# 250 butane system for drude polarizability example (Nose-Hoover)
+
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+dihedral_style opls
+special_bonds lj/coul 0.0 0.0 0.5
+
+pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.089 8.0
+pair_modify mix geometric tail yes
+kspace_style pppm 1.0e-4
+
+read_data data.butane
+ orthogonal box = (-19.1 -19.0999 -19.1) to (19.1 19.1 19.1)
+ 2 by 1 by 2 MPI processor grid
+ reading atoms ...
+ 4500 atoms
+ scanning bonds ...
+ 5 = max bonds/atom
+ scanning angles ...
+ 6 = max angles/atom
+ scanning dihedrals ...
+ 9 = max dihedrals/atom
+ reading bonds ...
+ 4250 bonds
+ reading angles ...
+ 6000 angles
+ reading dihedrals ...
+ 6750 dihedrals
+ 5 = max # of 1-2 neighbors
+ 8 = max # of 1-3 neighbors
+ 12 = max # of 1-4 neighbors
+ 17 = max # of special neighbors
+
+group gBUTANE molecule 1:250
+4500 atoms in group gBUTANE
+group gCORES type 1 2 3
+3500 atoms in group gCORES
+group gDRUDES type 4 5
+1000 atoms in group gDRUDES
+
+pair_coeff 1 1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
+pair_coeff 1 2 lj/cut/coul/long 0.065997 3.500000 # C3H C2H
+pair_coeff 1 3 lj/cut/coul/long 0.044496 2.958040 # C3H H
+pair_coeff 2 2 lj/cut/coul/long 0.065997 3.500000 # C2H C2H
+pair_coeff 2 3 lj/cut/coul/long 0.044496 2.958040 # C2H H
+pair_coeff 3 3 lj/cut/coul/long 0.029999 2.500000 # H H
+pair_coeff * 4*5 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
+pair_coeff 1 * thole 1.368000
+pair_coeff 2 * thole 1.368000
+pair_coeff 4 * thole 1.368000
+pair_coeff 5 * thole 1.368000
+
+neighbor 2.0 bin
+
+variable vTEMP equal 260.0
+variable vTEMP_D equal 1.0
+variable vPRESS equal 1.0
+
+velocity gCORES create ${vTEMP} 12345
+velocity gCORES create 260 12345
+velocity gDRUDES create ${vTEMP_D} 12345
+velocity gDRUDES create 1 12345
+
+fix fDRUDE all drude C C N D D
+
+fix fSHAKE gCORES shake 0.0001 20 0 b 2 4
+ 0 = # of size 2 clusters
+ 500 = # of size 3 clusters
+ 500 = # of size 4 clusters
+ 0 = # of frozen angles
+
+comm_modify vel yes
+compute cTEMP_CORE gCORES temp/com
+compute cTEMP all temp/drude
+
+fix fDIRECT all drude/transform/direct
+fix fNVT1 gCORES nvt temp ${vTEMP} ${vTEMP} 100.0
+fix fNVT1 gCORES nvt temp 260 ${vTEMP} 100.0
+fix fNVT1 gCORES nvt temp 260 260 100.0
+fix fNVT2 gDRUDES nvt temp ${vTEMP_D} ${vTEMP_D} 20.0
+fix fNVT2 gDRUDES nvt temp 1 ${vTEMP_D} 20.0
+fix fNVT2 gDRUDES nvt temp 1 1 20.0
+fix fINVERSE all drude/transform/inverse
+
+fix fMOMENTUM all momentum 100 linear 1 1 1
+
+thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
+thermo 50
+
+timestep 0.5
+run 2000
+PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
+ G vector (1/distance) = 0.367867
+ grid = 36 36 36
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.031354
+ estimated relative force accuracy = 9.44215e-05
+ using double precision FFTs
+ 3d grid and FFT values/proc = 26875 11664
+Rebuild special list taking Drude particles into account
+Old max number of 1-2 to 1-4 neighbors: 17
+New max number of 1-2 to 1-4 neighbors: 17 (+0)
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 10
+ ghost atom cutoff = 10
+ binsize = 5, bins = 8 8 8
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair lj/cut/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+ (2) pair thole, perpetual, skip from (1)
+ attributes: half, newton on
+ pair build: skip
+ stencil: none
+ bin: none
+Per MPI rank memory allocation (min/avg/max) = 16.75 | 17.03 | 17.13 Mbytes
+Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2]
+ 0 0 6535.5187 2714.74 248.45112 3820.7787 3724.3278 140.75328 1.4735401 0 -518.77975 595169.42 -594696.41 4439.7916 55742.797 334.61375 18.435655
+ 50 0.63524747 2090.3465 1466.1274 134.17896 624.2191 190.60044 660.09649 113.3603 0 -768.0633 595300.82 -594872.6 2826.2298 55742.797 184.22006 0.60185015
+ 100 1.2804167 2131.9774 1633.3979 149.48744 498.57955 179.65934 694.88741 164.06284 0 -972.81644 595305.26 -594872.47 1226.789 55742.797 205.4291 0.16019587
+ 150 1.9264774 2177.6381 1711.4959 156.63492 466.14218 134.74039 700.59917 168.27759 0 -965.58407 595300.38 -594872.27 4413.0227 55742.797 215.26856 0.12192187
+ 200 2.5798194 2233.5217 1730.4557 158.3701 503.06601 188.43014 712.9189 165.88668 0 -988.5136 595295.4 -594871.06 2113.5944 55742.797 217.61368 0.22886584
+ 250 3.234822 2297.3011 1773.2292 162.28471 524.07191 151.5359 821.1354 166.81416 0 -1042.1458 595297.16 -594870.43 1173.0577 55742.797 222.691 1.0389643
+ 300 3.9885037 2368.3956 1891.828 173.13879 476.56759 142.49027 789.96852 154.5939 0 -1037.1885 595297.25 -594870.54 2520.9227 55742.797 236.85673 3.0511439
+ 350 4.7276039 2414.4804 1843.9331 168.75548 570.54727 181.42277 808.6796 163.12794 0 -1005.9572 595293.4 -594870.13 2879.5954 55742.797 231.57282 1.0738212
+ 400 5.3416793 2466.7094 1924.3089 176.11142 542.40044 167.48008 817.71904 181.25315 0 -1050.6473 595296.37 -594869.77 494.79737 55742.797 241.94266 0.38534799
+ 450 6.0018888 2522.7872 1875.8855 171.67974 646.90169 133.40906 944.20903 180.31147 0 -1037.0957 595295.5 -594869.43 63.40141 55742.797 235.86638 0.34369111
+ 500 6.6298664 2580.2771 1955.7507 178.98895 624.52635 185.08445 827.39297 175.04156 0 -984.94513 595290.88 -594868.93 3484.9216 55742.797 245.79119 0.67067791
+ 550 7.2369561 2640.6835 1866.035 170.77823 774.64858 176.89609 988.92025 176.49761 0 -991.07212 595292.32 -594868.91 1773.3486 55742.797 234.10561 1.7344207
+ 600 7.8453741 2690.8569 1876.0664 171.6963 814.7905 186.23916 1032.0131 182.3033 0 -1010.7649 595293.3 -594868.3 919.72487 55742.797 235.38014 1.7010285
+ 650 8.4387105 2732.1825 1963.5421 179.70202 768.64035 165.39219 949.23884 183.81872 0 -951.98446 595290.3 -594868.13 2658.9017 55742.797 246.76774 0.68037827
+ 700 9.0765064 2775.7294 1921.9362 175.89427 853.79318 175.21242 987.66712 186.48684 0 -918.75413 595291.36 -594868.18 670.06264 55742.797 241.62283 0.44222019
+ 750 9.6925657 2820.0741 2038.1504 186.53011 781.92376 168.58531 929.80574 193.62706 0 -939.9379 595298.09 -594868.25 398.72752 55742.797 256.20117 0.55407442
+ 800 10.302839 2865.959 1943.5754 177.87467 922.38359 197.16019 1009.2236 201.50386 0 -914.81706 595297.54 -594868.23 -717.10975 55742.797 244.0452 1.2420644
+ 850 10.916842 2909.1138 2101.5572 192.33306 807.55656 195.18897 876.12792 184.47417 0 -876.31499 595296.17 -594868.09 -1403.4232 55742.797 263.69793 1.8344028
+ 900 11.513051 2938.1376 2038.9242 186.60093 899.21343 183.32681 989.01659 184.31258 0 -889.86018 595300.05 -594867.63 -1087.2761 55742.797 256.12732 1.0106144
+ 950 12.11419 2965.6942 2007.942 183.76546 957.75216 227.45503 972.71506 206.37949 0 -880.4232 595299.46 -594867.83 -1848.7603 55742.797 252.40653 0.53885876
+ 1000 12.740639 2994.2317 2058.0187 188.34845 936.21302 170.68957 965.88085 205.36589 0 -833.14441 595294.86 -594867.44 327.6391 55742.797 258.71295 0.52143283
+ 1050 13.346812 3022.9501 2095.3848 191.76817 927.56526 203.90712 935.91396 205.08197 0 -845.07232 595294.32 -594866.59 -355.70418 55742.797 263.25608 0.94198602
+ 1100 13.938097 3051.1769 2047.7199 187.4059 1003.457 212.39892 989.65684 227.20812 0 -856.11277 595297.04 -594866.74 -1402.022 55742.797 256.98383 1.6773742
+ 1150 14.508841 3071.8157 2127.8626 194.74051 943.95311 188.38445 926.24309 223.28071 0 -821.63207 595294.06 -594866.38 550.31236 55742.797 267.1915 1.3431353
+ 1200 15.110682 3087.7694 2015.2955 184.43845 1072.4739 199.90932 1034.9531 215.15511 0 -804.43314 595293.38 -594866.49 -333.57793 55742.797 253.26777 0.70913778
+ 1250 15.728746 3102.5825 2176.9518 199.23312 925.63076 155.81519 956.83624 230.0728 0 -847.47674 595296.65 -594866.26 -932.66685 55742.797 273.66551 0.54750805
+ 1300 16.365541 3116.8403 2087.6045 191.05612 1029.2357 209.96201 974.81053 241.13608 0 -823.38398 595292.74 -594866.03 -825.75383 55742.797 262.34486 0.76175709
+ 1350 16.943579 3131.0787 2089.6524 191.24354 1041.4264 186.48189 998.11168 233.71019 0 -801.37003 595290.06 -594865.57 684.79151 55742.797 262.36797 1.3871293
+ 1400 17.542898 3138.996 2186.2582 200.08483 952.73785 168.60338 957.20178 227.71944 0 -826.52269 595291.08 -594865.34 1796.7295 55742.797 274.47403 1.5135537
+ 1450 18.144658 3139.5791 2010.7377 184.02132 1128.8414 192.8015 1074.5205 245.37206 0 -807.3159 595288.01 -594864.55 -16.504608 55742.797 252.63135 0.87723467
+ 1500 18.759382 3143.8991 2099.4529 192.14048 1044.4462 186.04014 980.83524 242.01309 0 -784.81131 595285 -594864.63 2343.8986 55742.797 263.89145 0.61241549
+ 1550 19.331644 3149.7316 2086.068 190.9155 1063.6635 165.80546 1056.0893 230.89463 0 -813.37768 595289.09 -594864.84 2260.7364 55742.797 262.17666 0.69483626
+ 1600 19.91757 3156.535 2013.4276 184.2675 1143.1073 210.65881 1098.2892 243.94955 0 -835.62037 595290.47 -594864.64 -838.57356 55742.797 252.86585 1.1542996
+ 1650 20.503137 3160.0031 2081.0656 190.45768 1078.9375 212.2197 1005.7509 250.38023 0 -813.71955 595289.15 -594864.85 796.21731 55742.797 261.22447 1.5557945
+ 1700 21.130273 3155.5677 2113.3761 193.41472 1042.1916 146.036 1019.0909 249.77802 0 -798.16357 595290.59 -594865.14 359.69262 55742.797 265.46995 1.074008
+ 1750 21.735444 3151.796 2063.5487 188.85455 1088.2472 224.89093 997.02075 247.36817 0 -807.87592 595291.82 -594864.98 -1081.2667 55742.797 259.34362 0.69484916
+ 1800 22.302735 3150.4232 2097.9294 192.00105 1052.4938 202.22751 974.42358 248.58229 0 -799.53722 595291.6 -594864.8 94.58692 55742.797 263.68474 0.65252808
+ 1850 22.902581 3153.4477 2106.6272 192.79706 1046.8205 177.57166 971.73469 249.90348 0 -777.13298 595289.76 -594865.02 881.42516 55742.797 264.65016 0.99601444
+ 1900 23.480426 3159.2037 2092.2693 191.48304 1066.9343 198.78895 969.41309 260.03288 0 -787.26163 595290.41 -594864.45 606.40366 55742.797 262.66088 1.4839893
+ 1950 24.086136 3164.5139 2059.5653 188.48999 1104.9485 214.12027 1000.4493 263.39543 0 -799.45067 595291.13 -594864.69 -1248.7209 55742.797 258.62963 1.2624825
+ 2000 24.655188 3171.2963 2080.1555 190.37439 1091.1408 179.21892 996.41486 248.41626 0 -760.00877 595292.04 -594864.94 940.70366 55742.797 261.39948 0.7837686
+Loop time of 24.6553 on 4 procs for 2000 steps with 4500 atoms
+
+Performance: 3.504 ns/day, 6.849 hours/ns, 81.119 timesteps/s
+96.3% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 11.825 | 12.439 | 13.012 | 12.2 | 50.45
+Bond | 0.82239 | 0.89713 | 0.95859 | 5.7 | 3.64
+Kspace | 6.6353 | 7.2001 | 7.8139 | 15.7 | 29.20
+Neigh | 0.44976 | 0.44994 | 0.45003 | 0.0 | 1.82
+Comm | 0.55452 | 0.62432 | 0.70013 | 6.6 | 2.53
+Output | 0.003664 | 0.0043042 | 0.0061252 | 1.6 | 0.02
+Modify | 2.9457 | 2.959 | 2.9736 | 0.7 | 12.00
+Other | | 0.08099 | | | 0.33
+
+Nlocal: 1125 ave 1166 max 1096 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+Nghost: 5867.25 ave 5956 max 5793 min
+Histogram: 1 1 0 0 0 0 1 0 0 1
+Neighs: 193608 ave 200510 max 186198 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 774433
+Ave neighs/atom = 172.096
+Ave special neighs/atom = 13.3333
+Neighbor list builds = 35
+Dangerous builds = 0
+Total wall time: 0:00:24
diff --git a/examples/USER/drude/butane/log.butane.lang.18Jul15.linux.1 b/examples/USER/drude/butane/log.butane.lang.18Jul15.linux.1
deleted file mode 100644
index a46d9b7cd5..0000000000
--- a/examples/USER/drude/butane/log.butane.lang.18Jul15.linux.1
+++ /dev/null
@@ -1,171 +0,0 @@
-LAMMPS (18 Jul 2015)
-# 250 butane system for drude polarizability example (Langevin)
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-special_bonds lj/coul 0.0 0.0 0.5
-
-pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.089 8.0
-pair_modify mix geometric tail yes
-kspace_style pppm 1.0e-4
-
-read_data data.butane
- orthogonal box = (-19.1 -19.0999 -19.1) to (19.1 19.1 19.1)
- 1 by 1 by 1 MPI processor grid
- reading atoms ...
- 4500 atoms
- scanning bonds ...
- 5 = max bonds/atom
- scanning angles ...
- 6 = max angles/atom
- scanning dihedrals ...
- 9 = max dihedrals/atom
- reading bonds ...
- 4250 bonds
- reading angles ...
- 6000 angles
- reading dihedrals ...
- 6750 dihedrals
- 5 = max # of 1-2 neighbors
- 8 = max # of 1-3 neighbors
- 12 = max # of 1-4 neighbors
- 17 = max # of special neighbors
-
-comm_modify vel yes
-
-group gBUTANE molecule 1:250
-4500 atoms in group gBUTANE
-group gCORES type 1 2 3
-3500 atoms in group gCORES
-group gDRUDES type 4 5
-1000 atoms in group gDRUDES
-
-pair_coeff 1 1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
-pair_coeff 1 2 lj/cut/coul/long 0.065997 3.500000 # C3H C2H
-pair_coeff 1 3 lj/cut/coul/long 0.044496 2.958040 # C3H H
-pair_coeff 2 2 lj/cut/coul/long 0.065997 3.500000 # C2H C2H
-pair_coeff 2 3 lj/cut/coul/long 0.044496 2.958040 # C2H H
-pair_coeff 3 3 lj/cut/coul/long 0.029999 2.500000 # H H
-pair_coeff * 4*5 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
-pair_coeff 1 * thole 1.368000
-pair_coeff 2 * thole 1.368000
-pair_coeff 4 * thole 1.368000
-pair_coeff 5 * thole 1.368000
-
-neighbor 2.0 bin
-
-variable vTEMP equal 260.0
-variable vTEMP_D equal 1.0
-variable vPRESS equal 1.0
-
-velocity gCORES create ${vTEMP} 12345
-velocity gCORES create 260 12345
-velocity gDRUDES create ${vTEMP_D} 12345
-velocity gDRUDES create 1 12345
-
-fix fDRUDE all drude C C N D D
-
-fix fSHAKE gCORES shake 0.0001 20 0 b 2 4
- 0 = # of size 2 clusters
- 500 = # of size 3 clusters
- 500 = # of size 4 clusters
- 0 = # of frozen angles
-
-fix fLANG all langevin/drude ${vTEMP} 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
-fix fLANG all langevin/drude 260 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
-fix fLANG all langevin/drude 260 100.0 200611 1 20.0 260514 zero yes
-fix fNPH all nve
-
-compute cTEMP all temp/drude
-
-thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
-thermo 50
-
-timestep 0.5
-run 2000
-PPPM initialization ...
- G vector (1/distance) = 0.367867
- grid = 36 36 36
- stencil order = 5
- estimated absolute RMS force accuracy = 0.031354
- estimated relative force accuracy = 9.44215e-05
- using double precision FFTs
- 3d grid and FFT values/proc = 79507 46656
-Rebuild special list taking Drude particles into account
-Old max number of 1-2 to 1-4 neighbors: 17
-New max number of 1-2 to 1-4 neighbors: 17 (+0)
-Neighbor list info ...
- 2 neighbor list requests
- update every 1 steps, delay 10 steps, check yes
- master list distance cutoff = 10
- ghost atom cutoff = 10
-Memory usage per processor = 20.1567 Mbytes
-Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume cTEMP[1] cTEMP[2]
- 0 0 6535.5187 2714.74 248.45112 3820.7787 3724.3278 140.75328 1.4735401 0 -518.77975 595169.42 -594696.41 -353319.1 55742.797 334.61375 18.435655
- 50 2.8944459 3475.1575 2067.5082 189.21692 1407.6493 846.00752 810.92425 115.58516 0 -764.28457 595242.38 -594842.96 3029.5187 55742.797 202.89871 152.54291
- 100 5.6009829 2975.2938 1988.4777 181.98411 986.81605 358.65377 931.63831 175.54125 0 -919.10691 595306.8 -594866.71 2010.6143 55742.797 231.36532 50.118891
- 150 8.2652578 2904.7202 1962.6821 179.62331 942.03808 234.91712 997.34884 195.22618 0 -909.31364 595293.23 -594869.37 4956.5664 55742.797 241.54715 14.313437
- 200 10.97319 2905.616 1909.813 174.78477 995.80302 228.33514 1082.3513 200.51771 0 -943.19777 595298.16 -594870.37 2973.6338 55742.797 238.34584 5.1137785
- 250 13.676164 2934.0626 1952.0155 178.6471 982.0471 212.76463 1131.5055 194.94566 0 -983.79846 595297.63 -594871 1591.8677 55742.797 244.66672 2.4161409
- 300 16.381759 2995.4781 2017.7772 184.66557 977.70088 213.25867 1133.9492 195.13329 0 -992.6543 595299.31 -594871.29 2817.7518 55742.797 253.21545 1.6812532
- 350 19.14905 3058.4882 1982.338 181.4222 1076.1502 228.54692 1197.9766 205.68279 0 -982.30502 595297.25 -594871 1408.2609 55742.797 248.83728 1.4672371
- 400 21.914272 3016.5895 1998.3531 182.8879 1018.2363 238.06518 1169.309 197.52924 0 -1014.8678 595298.98 -594870.78 1454.1926 55742.797 250.8778 1.3985907
- 450 24.629148 3014.232 1979.0496 181.12125 1035.1824 216.45567 1198.2831 197.81853 0 -1005.5029 595298.68 -594870.56 1296.2887 55742.797 248.44786 1.4025051
- 500 27.390589 3054.4694 2023.8824 185.22432 1030.587 220.97548 1197.2137 199.51957 0 -1014.3543 595298.28 -594871.05 2481.3102 55742.797 254.08894 1.4000969
- 550 30.147365 3088.0877 2020.1967 184.887 1067.8909 221.93439 1216.8427 213.27263 0 -1012.4867 595299.44 -594871.11 1697.8283 55742.797 253.63701 1.3687703
- 600 32.854639 3112.7966 2031.7038 185.94013 1081.0928 220.37419 1254.8806 208.09272 0 -1030.3329 595298.95 -594870.87 -75.358619 55742.797 255.05809 1.439614
- 650 35.725004 3155.4753 2025.6962 185.39031 1129.7792 221.82928 1284.1281 210.16702 0 -1015.1565 595299.63 -594870.82 1286.1601 55742.797 254.30974 1.4197689
- 700 38.70379 3134.5524 2054.9292 188.0657 1079.6232 225.36387 1243.5643 191.53984 0 -1010.9148 595301.25 -594871.18 700.78109 55742.797 257.97902 1.4421042
- 750 41.679769 3189.6098 2103.3042 192.49294 1086.3056 219.5641 1243.9772 203.81533 0 -1010.2161 595299.86 -594870.7 482.90086 55742.797 264.08828 1.3795515
- 800 44.637671 3173.7718 2053.4131 187.92694 1120.3587 219.52183 1256.8457 218.62858 0 -1003.175 595299.34 -594870.81 538.9293 55742.797 257.80398 1.4002525
- 850 47.531367 3221.5884 2084.0326 190.72922 1137.5559 224.32279 1277.7167 218.74781 0 -1011.3685 595298.54 -594870.4 145.40179 55742.797 261.66451 1.3777132
- 900 50.379314 3214.7916 2054.2398 188.00261 1160.5518 222.07439 1296.738 225.4151 0 -1013.6054 595300.61 -594870.68 490.09072 55742.797 257.90629 1.4047863
- 950 53.038527 3213.4974 2122.2134 194.2235 1091.284 221.85551 1252.3002 201.89089 0 -1014.1089 595300.04 -594870.69 1203.4321 55742.797 266.42418 1.4941572
- 1000 55.653448 3212.7244 2079.8287 190.34449 1132.8956 225.42816 1261.5078 204.71764 0 -986.95829 595298.68 -594870.48 790.47665 55742.797 261.10437 1.4611106
- 1050 58.290098 3216.1124 2106.2454 192.76212 1109.8669 213.54607 1261.1068 207.93437 0 -1001.5715 595299.05 -594870.2 69.145866 55742.797 264.43815 1.4332898
- 1100 60.921228 3218.0797 2082.4185 190.5815 1135.6611 236.95827 1266.8625 198.25038 0 -995.08857 595298.88 -594870.2 694.35787 55742.797 261.43907 1.4374087
- 1150 63.510285 3208.3968 2119.1968 193.94742 1089.2 210.20908 1236.1825 202.19163 0 -988.56762 595299.35 -594870.17 1528.4475 55742.797 266.08185 1.3950176
- 1200 66.140576 3219.1289 2078.071 190.18362 1141.0579 234.57015 1268.2146 206.93186 0 -997.01686 595298.32 -594869.97 939.70203 55742.797 260.89628 1.4263352
- 1250 68.774998 3268.5006 2115.3231 193.5929 1153.1775 241.50662 1262.3711 220.71001 0 -1000.1626 595298.37 -594869.62 -187.61926 55742.797 265.57695 1.4418423
- 1300 71.409732 3324.099 2138.7146 195.73368 1185.3844 242.3031 1279.7915 223.94399 0 -989.04901 595298.47 -594870.08 258.69655 55742.797 268.51674 1.4497832
- 1350 73.990336 3290.8471 2103.0993 192.47419 1187.7477 219.60844 1312.8653 221.57552 0 -993.69832 595297.61 -594870.21 1651.4259 55742.797 264.03877 1.4428477
- 1400 76.620059 3227.0141 2052.6998 187.86167 1174.3143 236.01325 1272.4804 217.65692 0 -979.6779 595297.5 -594869.66 595.11702 55742.797 257.67276 1.5108922
- 1450 79.249466 3253.5975 2107.984 192.92124 1145.6135 248.51645 1261.8304 208.79164 0 -1002.8333 595299.15 -594869.84 170.12671 55742.797 264.66781 1.4041436
- 1500 81.830899 3276.1976 2101.6206 192.33886 1174.577 242.38394 1288.61 204.9722 0 -989.7383 595298.02 -594869.67 619.26135 55742.797 263.84288 1.4691362
- 1550 84.449908 3271.9376 2117.6914 193.80965 1154.2463 234.62432 1268.5368 202.02117 0 -979.66071 595298.65 -594869.92 568.43047 55742.797 265.86458 1.4693675
- 1600 87.073373 3281.1387 2105.1447 192.66139 1175.994 219.69265 1288.3244 205.52796 0 -966.68015 595298.79 -594869.67 1351.6273 55742.797 264.27256 1.5056051
- 1650 89.695136 3287.675 2131.7955 195.10045 1155.8795 235.54527 1262.9178 220.26583 0 -991.68887 595298.56 -594869.72 -750.34342 55742.797 267.63101 1.4905169
- 1700 92.342235 3295.9626 2079.4982 190.31424 1216.4644 232.74928 1329.4691 218.51323 0 -992.04439 595297.16 -594869.38 589.94184 55742.797 261.06357 1.4590401
- 1750 94.911541 3315.2639 2097.2605 191.93983 1218.0035 241.24927 1312.3575 214.88139 0 -978.98823 595298.34 -594869.84 -92.971422 55742.797 263.26817 1.5389785
- 1800 97.525025 3241.5219 2086.8653 190.98847 1154.6566 221.03432 1282.1774 209.03793 0 -986.54668 595299 -594870.05 456.17335 55742.797 261.96332 1.5311996
- 1850 100.13804 3222.7069 2040.0335 186.70245 1182.6734 242.74754 1272.8794 221.80974 0 -982.51665 595296.99 -594869.24 279.00233 55742.797 256.09213 1.4766233
- 1900 102.70693 3190.3766 2032.3946 186.00335 1157.9819 213.06329 1268.187 220.21025 0 -971.50314 595297.54 -594869.51 499.15225 55742.797 255.16226 1.3935863
- 1950 105.30868 3208.3096 2053.9844 187.97923 1154.3252 212.46296 1277.2726 210.16078 0 -974.19087 595298.44 -594869.82 807.22906 55742.797 257.85261 1.4622515
- 2000 107.9105 3231.8811 2053.6913 187.9524 1178.1899 229.11239 1280.6492 220.1084 0 -979.25259 595297.02 -594869.45 474.05197 55742.797 257.80782 1.4833297
-Loop time of 107.911 on 1 procs for 2000 steps with 4500 atoms
-
-Pair time (%) = 65.8442 (61.0173)
-Bond time (%) = 16.6061 (15.3887)
-Kspce time (%) = 20.7451 (19.2244)
-Neigh time (%) = 1.24307 (1.15195)
-Comm time (%) = 0.386346 (0.358024)
-Outpt time (%) = 0.00603366 (0.00559135)
-Other time (%) = 3.07976 (2.854)
-
-Nlocal: 4500 ave 4500 max 4500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 8739 ave 8739 max 8739 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 860638 ave 860638 max 860638 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 860638
-Ave neighs/atom = 191.253
-Ave special neighs/atom = 13.3333
-Neighbor list builds = 28
-Dangerous builds = 0
diff --git a/examples/USER/drude/butane/log.butane.lang.18Jul15.linux.4 b/examples/USER/drude/butane/log.butane.lang.18Jul15.linux.4
deleted file mode 100644
index 18e16e4975..0000000000
--- a/examples/USER/drude/butane/log.butane.lang.18Jul15.linux.4
+++ /dev/null
@@ -1,171 +0,0 @@
-LAMMPS (18 Jul 2015)
-# 250 butane system for drude polarizability example (Langevin)
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-special_bonds lj/coul 0.0 0.0 0.5
-
-pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.089 8.0
-pair_modify mix geometric tail yes
-kspace_style pppm 1.0e-4
-
-read_data data.butane
- orthogonal box = (-19.1 -19.0999 -19.1) to (19.1 19.1 19.1)
- 2 by 1 by 2 MPI processor grid
- reading atoms ...
- 4500 atoms
- scanning bonds ...
- 5 = max bonds/atom
- scanning angles ...
- 6 = max angles/atom
- scanning dihedrals ...
- 9 = max dihedrals/atom
- reading bonds ...
- 4250 bonds
- reading angles ...
- 6000 angles
- reading dihedrals ...
- 6750 dihedrals
- 5 = max # of 1-2 neighbors
- 8 = max # of 1-3 neighbors
- 12 = max # of 1-4 neighbors
- 17 = max # of special neighbors
-
-comm_modify vel yes
-
-group gBUTANE molecule 1:250
-4500 atoms in group gBUTANE
-group gCORES type 1 2 3
-3500 atoms in group gCORES
-group gDRUDES type 4 5
-1000 atoms in group gDRUDES
-
-pair_coeff 1 1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
-pair_coeff 1 2 lj/cut/coul/long 0.065997 3.500000 # C3H C2H
-pair_coeff 1 3 lj/cut/coul/long 0.044496 2.958040 # C3H H
-pair_coeff 2 2 lj/cut/coul/long 0.065997 3.500000 # C2H C2H
-pair_coeff 2 3 lj/cut/coul/long 0.044496 2.958040 # C2H H
-pair_coeff 3 3 lj/cut/coul/long 0.029999 2.500000 # H H
-pair_coeff * 4*5 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
-pair_coeff 1 * thole 1.368000
-pair_coeff 2 * thole 1.368000
-pair_coeff 4 * thole 1.368000
-pair_coeff 5 * thole 1.368000
-
-neighbor 2.0 bin
-
-variable vTEMP equal 260.0
-variable vTEMP_D equal 1.0
-variable vPRESS equal 1.0
-
-velocity gCORES create ${vTEMP} 12345
-velocity gCORES create 260 12345
-velocity gDRUDES create ${vTEMP_D} 12345
-velocity gDRUDES create 1 12345
-
-fix fDRUDE all drude C C N D D
-
-fix fSHAKE gCORES shake 0.0001 20 0 b 2 4
- 0 = # of size 2 clusters
- 500 = # of size 3 clusters
- 500 = # of size 4 clusters
- 0 = # of frozen angles
-
-fix fLANG all langevin/drude ${vTEMP} 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
-fix fLANG all langevin/drude 260 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
-fix fLANG all langevin/drude 260 100.0 200611 1 20.0 260514 zero yes
-fix fNPH all nve
-
-compute cTEMP all temp/drude
-
-thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
-thermo 50
-
-timestep 0.5
-run 2000
-PPPM initialization ...
- G vector (1/distance) = 0.367867
- grid = 36 36 36
- stencil order = 5
- estimated absolute RMS force accuracy = 0.031354
- estimated relative force accuracy = 9.44215e-05
- using double precision FFTs
- 3d grid and FFT values/proc = 26875 11664
-Rebuild special list taking Drude particles into account
-Old max number of 1-2 to 1-4 neighbors: 17
-New max number of 1-2 to 1-4 neighbors: 17 (+0)
-Neighbor list info ...
- 2 neighbor list requests
- update every 1 steps, delay 10 steps, check yes
- master list distance cutoff = 10
- ghost atom cutoff = 10
-Memory usage per processor = 14.7792 Mbytes
-Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume cTEMP[1] cTEMP[2]
- 0 0 6535.5187 2714.74 248.45112 3820.7787 3724.3278 140.75328 1.4735401 0 -518.77975 595169.42 -594696.41 -353319.1 55742.797 334.61375 18.435655
- 50 0.91017509 3449.6475 2040.7698 186.76984 1408.8777 836.85155 816.32124 115.24642 0 -758.7276 595242.44 -594843.26 3042.2937 55742.797 199.51659 152.7045
- 100 1.829694 2917.9137 1947.102 178.19743 970.81176 363.96553 932.94225 165.60761 0 -931.00296 595306.34 -594867.04 1697.0127 55742.797 226.24749 49.885738
- 150 2.6620312 2853.3142 1959.0731 179.29301 894.24108 244.19792 978.17893 187.28366 0 -941.03478 595295.44 -594869.82 4597.2005 55742.797 241.05848 14.405808
- 200 3.4969041 2885.6715 1928.6381 176.50762 957.03347 227.09245 1066.5297 186.6858 0 -949.52603 595296.49 -594870.24 2602.8275 55742.797 240.70211 5.1458056
- 250 4.621171 2905.8961 1939.7876 177.52802 966.10847 215.77945 1122.1238 195.98218 0 -993.52132 595296.54 -594870.79 1808.1681 55742.797 243.04306 2.643716
- 300 5.5216351 2968.5517 1974.9277 180.74402 993.624 210.11413 1158.7871 194.142 0 -996.53154 595297.91 -594870.79 3371.8618 55742.797 247.7682 1.8321312
- 350 6.3789251 2996.151 1992.9982 182.39782 1003.1527 217.80518 1150.726 205.32316 0 -996.14478 595296.05 -594870.61 3022.9945 55742.797 250.15947 1.5176819
- 400 7.208317 2991.7201 1975.3852 180.78589 1016.3349 221.46133 1169.8254 213.90874 0 -1016.9906 595298.44 -594870.31 753.59124 55742.797 247.99744 1.3743032
- 450 8.0359671 3061.6051 2009.1302 183.87421 1052.4749 212.54169 1234.7697 205.71762 0 -1028.2259 595297.95 -594870.28 996.71341 55742.797 252.23801 1.3870863
- 500 8.8456361 3127.3783 2009.8033 183.93581 1117.5749 222.16507 1246.5854 215.82607 0 -994.66665 595298.3 -594870.63 2537.6157 55742.797 252.32947 1.367397
- 550 9.6647151 3181.037 2069.9836 189.44346 1111.0534 218.00575 1246.961 212.55852 0 -992.83597 595296.16 -594869.79 1333.8768 55742.797 259.86467 1.4641506
- 600 10.484356 3194.2009 2007.5349 183.7282 1186.666 228.93838 1309.4718 215.93595 0 -995.70641 595297.81 -594869.79 1336.7994 55742.797 252.00698 1.4677515
- 650 11.30116 3145.4387 2028.2544 185.62444 1117.1843 209.73722 1277.9793 217.12799 0 -1015.2398 595297.88 -594870.3 1442.6875 55742.797 254.61499 1.4639962
- 700 12.106719 3163.3345 2053.2645 187.91335 1110.07 209.45249 1257.3108 216.7541 0 -1000.1505 595296.63 -594869.92 1093.9724 55742.797 257.76091 1.4652884
- 750 12.924665 3145.6215 2010.7195 184.01966 1134.902 224.53065 1248.3301 222.25374 0 -988.4479 595298.83 -594870.59 470.73988 55742.797 252.39115 1.5116555
- 800 13.736913 3191.2614 2043.4195 187.01234 1147.842 225.71717 1239.3564 234.89539 0 -980.97352 595299.07 -594870.22 1472.0305 55742.797 256.53524 1.4309304
- 850 14.550736 3157.6279 2004.8472 183.48223 1152.7806 217.72587 1269.3398 224.40554 0 -987.51794 595299.15 -594870.32 293.76575 55742.797 251.69397 1.4007963
- 900 15.344895 3188.5027 2077.065 190.09155 1111.4377 216.92608 1251.4141 213.7672 0 -1000.1269 595299.5 -594870.05 702.56821 55742.797 260.7853 1.3847905
- 950 16.157597 3205.6761 2090.9807 191.3651 1114.6954 223.7729 1252.7887 225.91029 0 -1016.3682 595299.15 -594870.56 -19.492925 55742.797 262.50762 1.4603579
- 1000 16.969809 3231.5931 2078.7058 190.24172 1152.8873 228.77504 1273.1611 219.28923 0 -995.58473 595296.82 -594869.57 1292.4071 55742.797 260.98775 1.3954023
- 1050 17.771785 3264.2837 2106.0113 192.7407 1158.2724 224.16481 1278.5557 212.91309 0 -985.93386 595298.71 -594870.14 1357.1588 55742.797 264.40381 1.4463397
- 1100 18.572331 3243.3355 2125.1664 194.49376 1118.1691 227.38559 1247.5134 210.61488 0 -996.85878 595299.68 -594870.17 650.53225 55742.797 266.82195 1.4240918
- 1150 19.40463 3255.4144 2096.5982 191.87922 1158.8162 234.11389 1267.4257 217.02225 0 -989.70892 595299.81 -594869.84 688.78475 55742.797 263.2133 1.4631154
- 1200 20.321045 3266.2609 2088.3727 191.12642 1177.8882 225.40174 1284.1097 225.77008 0 -985.63518 595297.81 -594869.57 182.80287 55742.797 262.21901 1.3550749
- 1250 21.233994 3277.4365 2093.1481 191.56346 1184.2884 250.33569 1267.9985 235.70102 0 -999.80819 595299.96 -594869.9 780.87528 55742.797 262.80001 1.4077597
- 1300 22.113268 3280.4141 2121.4996 194.15818 1158.9145 228.23585 1259.7304 230.65174 0 -989.06345 595298.99 -594869.63 932.19341 55742.797 266.34543 1.4646736
- 1350 23.007421 3272.2214 2088.047 191.09662 1184.1744 224.66504 1284.656 217.03214 0 -970.5252 595297.72 -594869.37 63.097535 55742.797 262.16781 1.3823451
- 1400 23.903494 3239.3096 2099.1837 192.11584 1140.1259 221.3215 1252.8691 215.64014 0 -978.70393 595298.89 -594869.89 1125.3057 55742.797 263.59141 1.3221979
- 1450 24.833224 3226.293 2042.7354 186.94973 1183.5576 241.40449 1273.025 233.66813 0 -994.70934 595299.55 -594869.38 -412.31857 55742.797 256.45155 1.4245996
- 1500 25.736203 3245.4596 2097.0431 191.91994 1148.4164 250.3854 1248.1507 212.36871 0 -990.48467 595297.36 -594869.36 245.49743 55742.797 263.28349 1.4252034
- 1550 26.633033 3308.5518 2113.8467 193.45778 1194.7051 234.5293 1286.7563 233.20552 0 -987.36764 595297.06 -594869.48 1324.7098 55742.797 265.37419 1.4864431
- 1600 27.530123 3319.786 2130.8949 195.01803 1188.8911 234.06508 1292.3987 225.94876 0 -992.81161 595299.1 -594869.81 343.14209 55742.797 267.51024 1.5104547
- 1650 28.41116 3239.0425 2066.8485 189.15654 1172.194 219.46922 1303.0071 210.00869 0 -989.28577 595298.63 -594869.64 -505.97551 55742.797 259.48305 1.4300292
- 1700 29.313339 3281.3023 2054.581 188.03383 1226.7213 224.72686 1339.1948 208.65914 0 -974.24634 595297.79 -594869.4 331.11846 55742.797 257.92342 1.4735531
- 1750 30.216241 3237.8348 2043.3835 187.00904 1194.4513 238.16066 1281.9383 221.74494 0 -976.72731 595299.4 -594870.06 612.69867 55742.797 256.53793 1.4116726
- 1800 31.113153 3242.1274 2087.94 191.08683 1154.1873 240.53142 1256.6966 210.49591 0 -983.16111 595299.34 -594869.72 -8.1277769 55742.797 262.14149 1.4166426
- 1850 31.993161 3249.8016 2079.8947 190.35052 1169.9069 233.21641 1269.4077 215.23716 0 -975.12835 595296.5 -594869.33 1156.1724 55742.797 261.13101 1.4122227
- 1900 32.891621 3251.9579 2097.6037 191.97124 1154.3541 243.13703 1228.3357 235.37914 0 -983.06313 595300.37 -594869.8 293.60486 55742.797 263.33664 1.4715416
- 1950 33.791255 3202.0703 2076.0894 190.00227 1125.9809 233.71337 1217.6976 227.58496 0 -981.8352 595298.07 -594869.25 -544.65606 55742.797 260.61868 1.5018224
- 2000 34.690323 3215.7987 2015.5993 184.46625 1200.1994 242.43605 1281.6846 227.48326 0 -980.70325 595298.82 -594869.52 248.82508 55742.797 253.04055 1.4169879
-Loop time of 34.6904 on 4 procs for 2000 steps with 4500 atoms
-
-Pair time (%) = 16.514 (47.6038)
-Bond time (%) = 4.35555 (12.5555)
-Kspce time (%) = 10.6198 (30.613)
-Neigh time (%) = 0.393407 (1.13405)
-Comm time (%) = 1.18699 (3.42165)
-Outpt time (%) = 0.00467861 (0.0134867)
-Other time (%) = 1.6161 (4.65863)
-
-Nlocal: 1125 ave 1219 max 1009 min
-Histogram: 1 0 0 0 0 1 1 0 0 1
-Nghost: 5768 ave 5890 max 5664 min
-Histogram: 1 1 0 0 0 0 1 0 0 1
-Neighs: 215002 ave 223956 max 206872 min
-Histogram: 2 0 0 0 0 0 0 0 1 1
-
-Total # of neighbors = 860008
-Ave neighs/atom = 191.113
-Ave special neighs/atom = 13.3333
-Neighbor list builds = 29
-Dangerous builds = 0
diff --git a/examples/USER/drude/butane/log.butane.nh.18Jul15.linux.3 b/examples/USER/drude/butane/log.butane.nh.18Jul15.linux.3
deleted file mode 100644
index 26ef8dad2c..0000000000
--- a/examples/USER/drude/butane/log.butane.nh.18Jul15.linux.3
+++ /dev/null
@@ -1,177 +0,0 @@
-LAMMPS (18 Jul 2015)
-# 250 butane system for drude polarizability example (Nose-Hoover)
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-special_bonds lj/coul 0.0 0.0 0.5
-
-pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.089 8.0
-pair_modify mix geometric tail yes
-kspace_style pppm 1.0e-4
-
-read_data data.butane
- orthogonal box = (-19.1 -19.0999 -19.1) to (19.1 19.1 19.1)
- 1 by 1 by 1 MPI processor grid
- reading atoms ...
- 4500 atoms
- scanning bonds ...
- 5 = max bonds/atom
- scanning angles ...
- 6 = max angles/atom
- scanning dihedrals ...
- 9 = max dihedrals/atom
- reading bonds ...
- 4250 bonds
- reading angles ...
- 6000 angles
- reading dihedrals ...
- 6750 dihedrals
- 5 = max # of 1-2 neighbors
- 8 = max # of 1-3 neighbors
- 12 = max # of 1-4 neighbors
- 17 = max # of special neighbors
-
-group gBUTANE molecule 1:250
-4500 atoms in group gBUTANE
-group gCORES type 1 2 3
-3500 atoms in group gCORES
-group gDRUDES type 4 5
-1000 atoms in group gDRUDES
-
-pair_coeff 1 1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
-pair_coeff 1 2 lj/cut/coul/long 0.065997 3.500000 # C3H C2H
-pair_coeff 1 3 lj/cut/coul/long 0.044496 2.958040 # C3H H
-pair_coeff 2 2 lj/cut/coul/long 0.065997 3.500000 # C2H C2H
-pair_coeff 2 3 lj/cut/coul/long 0.044496 2.958040 # C2H H
-pair_coeff 3 3 lj/cut/coul/long 0.029999 2.500000 # H H
-pair_coeff * 4*5 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
-pair_coeff 1 * thole 1.368000
-pair_coeff 2 * thole 1.368000
-pair_coeff 4 * thole 1.368000
-pair_coeff 5 * thole 1.368000
-
-neighbor 2.0 bin
-
-variable vTEMP equal 260.0
-variable vTEMP_D equal 1.0
-variable vPRESS equal 1.0
-
-velocity gCORES create ${vTEMP} 12345
-velocity gCORES create 260 12345
-velocity gDRUDES create ${vTEMP_D} 12345
-velocity gDRUDES create 1 12345
-
-fix fDRUDE all drude C C N D D
-
-fix fSHAKE gCORES shake 0.0001 20 0 b 2 4
- 0 = # of size 2 clusters
- 500 = # of size 3 clusters
- 500 = # of size 4 clusters
- 0 = # of frozen angles
-
-comm_modify vel yes
-compute cTEMP_CORE gCORES temp/com
-compute cTEMP all temp/drude
-
-fix fDIRECT all drude/transform/direct
-fix fNVT1 gCORES nvt temp ${vTEMP} ${vTEMP} 100.0
-fix fNVT1 gCORES nvt temp 260 ${vTEMP} 100.0
-fix fNVT1 gCORES nvt temp 260 260 100.0
-fix fNVT2 gDRUDES nvt temp ${vTEMP_D} ${vTEMP_D} 20.0
-fix fNVT2 gDRUDES nvt temp 1 ${vTEMP_D} 20.0
-fix fNVT2 gDRUDES nvt temp 1 1 20.0
-fix fINVERSE all drude/transform/inverse
-
-fix fMOMENTUM all momentum 100 linear 1 1 1
-
-thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
-thermo 50
-
-timestep 0.5
-run 2000
-PPPM initialization ...
- G vector (1/distance) = 0.367867
- grid = 36 36 36
- stencil order = 5
- estimated absolute RMS force accuracy = 0.031354
- estimated relative force accuracy = 9.44215e-05
- using double precision FFTs
- 3d grid and FFT values/proc = 79507 46656
-Rebuild special list taking Drude particles into account
-Old max number of 1-2 to 1-4 neighbors: 17
-New max number of 1-2 to 1-4 neighbors: 17 (+0)
-Neighbor list info ...
- 2 neighbor list requests
- update every 1 steps, delay 10 steps, check yes
- master list distance cutoff = 10
- ghost atom cutoff = 10
-Memory usage per processor = 20.1567 Mbytes
-Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume cTEMP[1] cTEMP[2]
- 0 0 6535.5187 2714.74 248.45112 3820.7787 3724.3278 140.75328 1.4735401 0 -518.77975 595169.42 -594696.41 -353319.1 55742.797 334.61375 18.435655
- 50 2.8816051 2130.0808 1490.8248 136.43926 639.25601 192.16834 670.26518 115.15685 0 -766.5636 595300.83 -594872.6 2829.5958 55742.797 187.32686 0.60253137
- 100 5.569447 2172.0554 1656.5476 151.60609 515.50773 180.41449 708.03397 165.80788 0 -971.62525 595305.35 -594872.47 1231.388 55742.797 208.34096 0.16151117
- 150 8.2248161 2216.471 1733.4485 158.644 483.02256 136.16281 713.34485 169.62608 0 -964.30363 595300.47 -594872.27 4400.6234 55742.797 218.02975 0.12336382
- 200 10.911476 2271.1314 1750.9955 160.2499 520.13587 190.12953 725.63606 167.04635 0 -987.11203 595295.5 -594871.06 2107.4949 55742.797 220.19714 0.23035017
- 250 13.588019 2333.7822 1793.0252 164.09642 540.75705 153.18169 833.95287 168.1507 0 -1041.2955 595297.2 -594870.43 1165.6922 55742.797 225.18334 1.0339004
- 300 16.26521 2403.6147 1909.3441 174.74185 494.27059 144.27299 803.8452 155.85505 0 -1036.4615 595297.31 -594870.55 2511.3721 55742.797 239.06243 3.0455686
- 350 18.937858 2448.2389 1862.67 170.47027 585.56885 181.70523 821.7917 164.10713 0 -1005.4167 595293.5 -594870.12 2874.0826 55742.797 233.92745 1.0806435
- 400 21.590191 2498.6994 1942.5496 177.7808 556.14976 168.5792 828.99117 182.0756 0 -1050.149 595296.43 -594869.77 485.86761 55742.797 244.23632 0.3882729
- 450 24.247025 2552.9641 1890.0917 172.97989 662.87241 134.42613 957.3361 181.42951 0 -1036.4237 595295.53 -594869.43 66.452669 55742.797 237.65323 0.34464588
- 500 26.850275 2608.55 1970.0729 180.29971 638.4771 187.01392 838.62129 176.10775 0 -985.23355 595290.89 -594868.93 3471.1633 55742.797 247.59402 0.66791252
- 550 29.482354 2667.002 1875.8227 171.67399 791.17931 178.48765 1003.6885 176.78989 0 -991.21705 595292.35 -594868.92 1767.0543 55742.797 235.34039 1.7252619
- 600 32.10773 2715.2399 1883.279 172.35639 831.96094 186.79504 1047.6877 183.04311 0 -1010.5423 595293.27 -594868.29 931.85523 55742.797 236.28437 1.7094253
- 650 34.715398 2754.4497 1970.794 180.3657 783.65568 166.02823 963.09399 184.8464 0 -952.45217 595290.25 -594868.11 2640.017 55742.797 247.67755 0.68709275
- 700 37.337317 2795.9461 1928.2674 176.4737 867.67874 176.09641 1002.4636 186.11483 0 -920.14356 595291.32 -594868.18 664.78904 55742.797 242.41897 0.44316381
- 750 39.927419 2838.2052 2043.2258 186.99461 794.97945 170.34991 941.73148 193.53082 0 -940.49604 595298.1 -594868.23 410.24758 55742.797 256.84035 0.55229077
- 800 42.469991 2881.9788 1945.9722 178.09402 936.00667 197.5203 1021.5571 202.83524 0 -915.18511 595297.49 -594868.21 -716.81442 55742.797 244.35112 1.2303511
- 850 45.05362 2923.3858 2106.5752 192.79231 816.81052 195.94987 886.41681 184.36064 0 -878.10485 595296.29 -594868.1 -1407.5711 55742.797 264.3276 1.8387296
- 900 47.651245 2950.6673 2039.6221 186.6648 911.04515 183.79618 1000.7954 184.49766 0 -890.38965 595299.97 -594867.63 -1085.794 55742.797 256.21167 1.0198208
- 950 50.451391 2976.6436 2006.5932 183.64202 970.05039 228.60059 985.21322 206.18529 0 -881.65815 595299.54 -594867.83 -1851.9703 55742.797 252.23637 0.54012241
- 1000 53.018937 3003.743 2056.8471 188.24122 946.89587 171.73287 976.85675 207.05097 0 -836.24563 595294.95 -594867.45 282.61914 55742.797 258.5658 0.52076804
- 1050 55.532595 3031.3535 2095.4846 191.7773 935.86887 203.54188 945.75569 204.8504 0 -846.10969 595294.45 -594866.62 -376.91112 55742.797 263.27093 0.93584407
- 1100 58.115412 3058.5347 2047.3098 187.36838 1011.2249 211.94076 1001.093 223.66214 0 -855.82424 595297.13 -594866.78 -1381.6531 55742.797 256.93409 1.6724456
- 1150 60.799698 3078.3996 2123.1811 194.31206 955.21855 189.50189 937.18685 224.21465 0 -823.63222 595294.38 -594866.43 524.70113 55742.797 266.5974 1.3568376
- 1200 63.295243 3093.556 2005.8939 183.57802 1087.6621 201.3428 1044.9909 219.39202 0 -805.37122 595293.83 -594866.52 -370.32492 55742.797 252.0829 0.71475597
- 1250 65.797931 3108.5155 2175.8972 199.13661 932.61826 156.6571 969.72254 225.30586 0 -850.00503 595297.25 -594866.31 -1015.3093 55742.797 273.53154 0.55100418
- 1300 68.300441 3122.9792 2090.3719 191.30939 1032.6073 209.92015 984.36624 236.75408 0 -825.27583 595292.92 -594866.08 -798.51816 55742.797 262.69421 0.75855207
- 1350 70.793202 3136.8213 2084.47 190.76925 1052.3513 186.49827 1004.7564 234.55362 0 -798.08335 595290.25 -594865.63 702.53782 55742.797 261.71553 1.3884089
- 1400 73.326733 3144.9028 2180.3659 199.54558 964.53687 170.02484 962.43948 235.07761 0 -829.27156 595291.77 -594865.51 1682.2488 55742.797 273.7286 1.5246324
- 1450 75.821906 3146.3365 2013.3816 184.26329 1132.9549 193.77936 1084.1403 252.3227 0 -821.23045 595288.54 -594864.6 -160.21484 55742.797 252.96375 0.87780357
- 1500 78.325264 3150.6861 2107.4863 192.87569 1043.1998 185.11752 988.72532 245.47682 0 -796.86739 595285.46 -594864.71 2242.3101 55742.797 264.90216 0.61222547
- 1550 80.779931 3156.3483 2074.5953 189.86552 1081.7531 166.52863 1062.4971 238.93518 0 -810.65247 595289.34 -594864.9 2224.9015 55742.797 260.73559 0.68881715
- 1600 83.275807 3163.8714 2000.6756 183.10045 1163.1958 210.70823 1110.4519 256.16493 0 -840.1463 595290.73 -594864.71 -830.17884 55742.797 251.26533 1.1443116
- 1650 85.768304 3169.3489 2056.4309 188.20313 1112.918 214.6419 1021.762 268.00157 0 -815.69477 595289 -594864.8 813.12089 55742.797 258.12835 1.5476743
- 1700 88.261463 3168.7666 2119.4079 193.96675 1049.3587 147.25006 1027.6415 246.49221 0 -797.55007 595290.74 -594865.22 412.59618 55742.797 266.23017 1.0703149
- 1750 90.746918 3168.2304 2066.7675 189.14913 1101.463 224.44009 1005.0052 243.56874 0 -797.83359 595291.25 -594864.96 -858.91314 55742.797 259.74684 0.69942293
- 1800 93.246077 3169.7579 2109.6017 193.06929 1060.1562 204.57678 981.05867 249.37843 0 -801.42006 595291.51 -594864.95 137.05559 55742.797 265.15197 0.65571606
- 1850 95.734661 3174.8532 2133.5052 195.25692 1041.348 175.87566 982.18775 244.55231 0 -786.49546 595290.43 -594865.21 882.03323 55742.797 268.02768 1.006296
- 1900 98.221874 3180.3842 2106.4808 192.78367 1073.9034 207.8879 977.47746 250.68948 0 -788.04039 595290.55 -594864.66 574.40162 55742.797 264.45175 1.4759897
- 1950 100.72148 3182.921 2084.8893 190.80763 1098.0317 207.26976 1007.5583 256.52302 0 -800.37789 595291.76 -594864.71 -981.75066 55742.797 261.81202 1.271779
- 2000 103.20588 3185.2881 2079.8136 190.3431 1105.4745 185.44441 1008.6997 251.0561 0 -766.97142 595292.22 -594864.97 661.65951 55742.797 261.35563 0.78600155
-Loop time of 103.206 on 1 procs for 2000 steps with 4500 atoms
-
-Pair time (%) = 60.3651 (58.49)
-Bond time (%) = 16.8315 (16.3087)
-Kspce time (%) = 20.1106 (19.4859)
-Neigh time (%) = 1.52801 (1.48054)
-Comm time (%) = 0.328804 (0.318591)
-Outpt time (%) = 0.00495553 (0.00480159)
-Other time (%) = 4.03695 (3.91155)
-
-Nlocal: 4500 ave 4500 max 4500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 10060 ave 10060 max 10060 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 774908 ave 774908 max 774908 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 774908
-Ave neighs/atom = 172.202
-Ave special neighs/atom = 13.3333
-Neighbor list builds = 35
-Dangerous builds = 0
diff --git a/examples/USER/drude/butane/log.butane.nh.18Jul15.linux.4 b/examples/USER/drude/butane/log.butane.nh.18Jul15.linux.4
deleted file mode 100644
index 6a310d08dc..0000000000
--- a/examples/USER/drude/butane/log.butane.nh.18Jul15.linux.4
+++ /dev/null
@@ -1,177 +0,0 @@
-LAMMPS (18 Jul 2015)
-# 250 butane system for drude polarizability example (Nose-Hoover)
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-special_bonds lj/coul 0.0 0.0 0.5
-
-pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.089 8.0
-pair_modify mix geometric tail yes
-kspace_style pppm 1.0e-4
-
-read_data data.butane
- orthogonal box = (-19.1 -19.0999 -19.1) to (19.1 19.1 19.1)
- 2 by 1 by 2 MPI processor grid
- reading atoms ...
- 4500 atoms
- scanning bonds ...
- 5 = max bonds/atom
- scanning angles ...
- 6 = max angles/atom
- scanning dihedrals ...
- 9 = max dihedrals/atom
- reading bonds ...
- 4250 bonds
- reading angles ...
- 6000 angles
- reading dihedrals ...
- 6750 dihedrals
- 5 = max # of 1-2 neighbors
- 8 = max # of 1-3 neighbors
- 12 = max # of 1-4 neighbors
- 17 = max # of special neighbors
-
-group gBUTANE molecule 1:250
-4500 atoms in group gBUTANE
-group gCORES type 1 2 3
-3500 atoms in group gCORES
-group gDRUDES type 4 5
-1000 atoms in group gDRUDES
-
-pair_coeff 1 1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
-pair_coeff 1 2 lj/cut/coul/long 0.065997 3.500000 # C3H C2H
-pair_coeff 1 3 lj/cut/coul/long 0.044496 2.958040 # C3H H
-pair_coeff 2 2 lj/cut/coul/long 0.065997 3.500000 # C2H C2H
-pair_coeff 2 3 lj/cut/coul/long 0.044496 2.958040 # C2H H
-pair_coeff 3 3 lj/cut/coul/long 0.029999 2.500000 # H H
-pair_coeff * 4*5 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
-pair_coeff 1 * thole 1.368000
-pair_coeff 2 * thole 1.368000
-pair_coeff 4 * thole 1.368000
-pair_coeff 5 * thole 1.368000
-
-neighbor 2.0 bin
-
-variable vTEMP equal 260.0
-variable vTEMP_D equal 1.0
-variable vPRESS equal 1.0
-
-velocity gCORES create ${vTEMP} 12345
-velocity gCORES create 260 12345
-velocity gDRUDES create ${vTEMP_D} 12345
-velocity gDRUDES create 1 12345
-
-fix fDRUDE all drude C C N D D
-
-fix fSHAKE gCORES shake 0.0001 20 0 b 2 4
- 0 = # of size 2 clusters
- 500 = # of size 3 clusters
- 500 = # of size 4 clusters
- 0 = # of frozen angles
-
-comm_modify vel yes
-compute cTEMP_CORE gCORES temp/com
-compute cTEMP all temp/drude
-
-fix fDIRECT all drude/transform/direct
-fix fNVT1 gCORES nvt temp ${vTEMP} ${vTEMP} 100.0
-fix fNVT1 gCORES nvt temp 260 ${vTEMP} 100.0
-fix fNVT1 gCORES nvt temp 260 260 100.0
-fix fNVT2 gDRUDES nvt temp ${vTEMP_D} ${vTEMP_D} 20.0
-fix fNVT2 gDRUDES nvt temp 1 ${vTEMP_D} 20.0
-fix fNVT2 gDRUDES nvt temp 1 1 20.0
-fix fINVERSE all drude/transform/inverse
-
-fix fMOMENTUM all momentum 100 linear 1 1 1
-
-thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
-thermo 50
-
-timestep 0.5
-run 2000
-PPPM initialization ...
- G vector (1/distance) = 0.367867
- grid = 36 36 36
- stencil order = 5
- estimated absolute RMS force accuracy = 0.031354
- estimated relative force accuracy = 9.44215e-05
- using double precision FFTs
- 3d grid and FFT values/proc = 26875 11664
-Rebuild special list taking Drude particles into account
-Old max number of 1-2 to 1-4 neighbors: 17
-New max number of 1-2 to 1-4 neighbors: 17 (+0)
-Neighbor list info ...
- 2 neighbor list requests
- update every 1 steps, delay 10 steps, check yes
- master list distance cutoff = 10
- ghost atom cutoff = 10
-Memory usage per processor = 14.7792 Mbytes
-Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume cTEMP[1] cTEMP[2]
- 0 0 6535.5187 2714.74 248.45112 3820.7787 3724.3278 140.75328 1.4735401 0 -518.77975 595169.42 -594696.41 -353319.1 55742.797 334.61375 18.435655
- 50 1.019057 2130.0808 1490.8248 136.43926 639.25599 192.16834 670.26518 115.15685 0 -766.5636 595300.83 -594872.6 2829.5958 55742.797 187.32686 0.60253137
- 100 2.043848 2172.0553 1656.5476 151.60609 515.50769 180.41449 708.03397 165.80788 0 -971.62525 595305.35 -594872.47 1231.388 55742.797 208.34096 0.16151117
- 150 3.0405529 2216.471 1733.4485 158.644 483.02256 136.16281 713.34485 169.62608 0 -964.30363 595300.47 -594872.27 4400.6233 55742.797 218.02975 0.12336381
- 200 4.0440719 2271.1314 1750.9955 160.2499 520.13584 190.12953 725.63606 167.04635 0 -987.11203 595295.5 -594871.06 2107.495 55742.797 220.19714 0.23035002
- 250 5.0482569 2333.7821 1793.0252 164.09642 540.75694 153.18169 833.95288 168.1507 0 -1041.2955 595297.2 -594870.43 1165.6922 55742.797 225.18334 1.0339003
- 300 6.044857 2403.6147 1909.3441 174.74185 494.27053 144.273 803.8452 155.85505 0 -1036.4615 595297.31 -594870.55 2511.3723 55742.797 239.06243 3.0455683
- 350 7.0382209 2448.239 1862.67 170.47027 585.56896 181.70522 821.79171 164.10713 0 -1005.4167 595293.5 -594870.12 2874.0826 55742.797 233.92745 1.0806438
- 400 8.025661 2498.6992 1942.5496 177.78079 556.14963 168.5792 828.99116 182.0756 0 -1050.149 595296.43 -594869.77 485.86784 55742.797 244.23632 0.38827289
- 450 9.010309 2552.9639 1890.0917 172.97988 662.87225 134.42613 957.3361 181.42951 0 -1036.4237 595295.53 -594869.43 66.452466 55742.797 237.65323 0.34464586
- 500 9.979717 2608.5501 1970.0729 180.29971 638.47718 187.01392 838.62128 176.10774 0 -985.23355 595290.89 -594868.93 3471.1636 55742.797 247.59402 0.66791289
- 550 10.965174 2667.002 1875.8227 171.674 791.17932 178.48766 1003.6885 176.78987 0 -991.21707 595292.35 -594868.92 1767.0547 55742.797 235.34039 1.7252612
- 600 11.944224 2715.2397 1883.279 172.35639 831.96067 186.79504 1047.6877 183.0431 0 -1010.5423 595293.27 -594868.29 931.85415 55742.797 236.28437 1.7094243
- 650 12.916431 2754.4495 1970.794 180.36571 783.65547 166.02823 963.09393 184.84638 0 -952.45216 595290.25 -594868.11 2640.0169 55742.797 247.67755 0.68709272
- 700 13.889729 2795.9463 1928.2674 176.47369 867.67893 176.09642 1002.4636 186.11482 0 -920.14357 595291.32 -594868.18 664.78857 55742.797 242.41896 0.44316458
- 750 14.849284 2838.2051 2043.2257 186.9946 794.97938 170.34989 941.73149 193.53082 0 -940.49605 595298.1 -594868.23 410.24692 55742.797 256.84034 0.55228895
- 800 15.765569 2881.9786 1945.9721 178.09402 936.00653 197.52035 1021.5571 202.83523 0 -915.18508 595297.49 -594868.21 -716.8133 55742.797 244.35111 1.2303486
- 850 16.62147 2923.386 2106.5752 192.79231 816.81079 195.9499 886.4168 184.36063 0 -878.10486 595296.29 -594868.1 -1407.5716 55742.797 264.3276 1.8387295
- 900 17.476931 2950.6672 2039.6221 186.6648 911.04508 183.7962 1000.7955 184.49765 0 -890.38971 595299.97 -594867.63 -1085.795 55742.797 256.21167 1.0198179
- 950 18.332394 2976.6435 2006.5931 183.64202 970.05037 228.60059 985.21322 206.18531 0 -881.65816 595299.54 -594867.83 -1851.9704 55742.797 252.23636 0.54012295
- 1000 19.192022 3003.7432 2056.8471 188.24122 946.89612 171.73291 976.85679 207.05089 0 -836.24565 595294.95 -594867.45 282.61893 55742.797 258.5658 0.52076763
- 1050 20.070536 3031.3535 2095.4845 191.77729 935.86893 203.54188 945.75571 204.85039 0 -846.10968 595294.45 -594866.62 -376.91144 55742.797 263.27092 0.93584075
- 1100 20.978902 3058.5346 2047.3099 187.36839 1011.2247 211.94079 1001.093 223.66207 0 -855.82432 595297.13 -594866.78 -1381.6546 55742.797 256.93411 1.6724371
- 1150 21.886788 3078.3992 2123.1811 194.31206 955.21814 189.50191 937.18689 224.21463 0 -823.63239 595294.38 -594866.43 524.69914 55742.797 266.59741 1.3568273
- 1200 22.731807 3093.5558 2005.8937 183.57801 1087.6621 201.34278 1044.991 219.39206 0 -805.37129 595293.83 -594866.52 -370.32731 55742.797 252.08289 0.71475598
- 1250 23.577332 3108.5154 2175.8971 199.1366 932.61825 156.65715 969.72264 225.30585 0 -850.00508 595297.25 -594866.31 -1015.3099 55742.797 273.53152 0.55101046
- 1300 24.41954 3122.979 2090.3725 191.30944 1032.6065 209.92008 984.36627 236.75348 0 -825.27575 595292.92 -594866.08 -798.51517 55742.797 262.69428 0.75855174
- 1350 25.260247 3136.8213 2084.4701 190.76926 1052.3512 186.49846 1004.7564 234.55382 0 -798.08358 595290.25 -594865.63 702.53502 55742.797 261.71554 1.3884097
- 1400 26.111855 3144.9027 2180.3656 199.54555 964.53705 170.02479 962.43949 235.07796 0 -829.2718 595291.77 -594865.51 1682.2458 55742.797 273.72857 1.5246347
- 1450 26.950639 3146.3362 2013.3813 184.26326 1132.955 193.77936 1084.1402 252.32287 0 -821.23025 595288.54 -594864.6 -160.21134 55742.797 252.96371 0.87779957
- 1500 27.790502 3150.6919 2107.4861 192.87567 1043.2058 185.11758 988.72513 245.47693 0 -796.86696 595285.47 -594864.71 2242.3607 55742.797 264.90213 0.61222945
- 1550 28.619789 3156.3482 2074.5978 189.86575 1081.7504 166.52858 1062.4966 238.93331 0 -810.65249 595289.34 -594864.9 2224.9023 55742.797 260.7359 0.68881915
- 1600 29.460929 3163.8714 2000.6737 183.10027 1163.1978 210.70797 1110.4522 256.16659 0 -840.14623 595290.73 -594864.71 -830.17835 55742.797 251.26509 1.1443132
- 1650 30.299437 3169.3484 2056.4317 188.20321 1112.9167 214.64223 1021.7623 268.00145 0 -815.6963 595289 -594864.8 813.10459 55742.797 258.12846 1.5476742
- 1700 31.139599 3168.7665 2119.4084 193.96679 1049.3581 147.25025 1027.6419 246.49323 0 -797.55219 595290.74 -594865.22 412.56019 55742.797 266.23023 1.0703144
- 1750 31.982883 3168.2311 2066.7649 189.14889 1101.4662 224.43981 1005.0038 243.56888 0 -797.82899 595291.25 -594864.96 -858.8853 55742.797 259.74652 0.69941609
- 1800 32.826623 3169.7582 2109.6043 193.06952 1060.154 204.57671 981.05578 249.38028 0 -801.42264 595291.51 -594864.95 137.07377 55742.797 265.1523 0.65571522
- 1850 33.670608 3174.8602 2133.4946 195.25594 1041.3657 175.87741 982.18471 244.56078 0 -786.49062 595290.44 -594865.21 882.07943 55742.797 268.02634 1.0063027
- 1900 34.515605 3180.392 2106.493 192.78478 1073.8991 207.88481 977.47602 250.68433 0 -788.04013 595290.55 -594864.66 574.47687 55742.797 264.45328 1.4759962
- 1950 35.361549 3182.9198 2084.8984 190.80846 1098.0214 207.26715 1007.5534 256.52264 0 -800.37486 595291.76 -594864.71 -981.72234 55742.797 261.81317 1.2717649
- 2000 36.208456 3185.292 2079.8093 190.34271 1105.4827 185.44479 1008.7001 251.06381 0 -766.97114 595292.22 -594864.97 661.65731 55742.797 261.3551 0.78598984
-Loop time of 36.2086 on 4 procs for 2000 steps with 4500 atoms
-
-Pair time (%) = 15.6569 (43.2408)
-Bond time (%) = 4.33273 (11.966)
-Kspce time (%) = 10.271 (28.3662)
-Neigh time (%) = 0.435532 (1.20284)
-Comm time (%) = 0.83936 (2.31813)
-Outpt time (%) = 0.00456434 (0.0126057)
-Other time (%) = 4.66849 (12.8933)
-
-Nlocal: 1125 ave 1165 max 1096 min
-Histogram: 2 0 0 0 0 0 1 0 0 1
-Nghost: 5854.5 ave 5931 max 5788 min
-Histogram: 2 0 0 0 0 0 0 0 1 1
-Neighs: 193727 ave 200966 max 187020 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 774908
-Ave neighs/atom = 172.202
-Ave special neighs/atom = 13.3333
-Neighbor list builds = 35
-Dangerous builds = 0
diff --git a/examples/USER/drude/ethanol/log.27Nov18.ethanol.lang.g++.1 b/examples/USER/drude/ethanol/log.27Nov18.ethanol.lang.g++.1
new file mode 100644
index 0000000000..127d859702
--- /dev/null
+++ b/examples/USER/drude/ethanol/log.27Nov18.ethanol.lang.g++.1
@@ -0,0 +1,277 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+dihedral_style opls
+special_bonds lj/coul 0.0 0.0 0.5
+
+pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
+kspace_style pppm 1.0e-4
+
+comm_modify vel yes
+read_data data.ethanol
+ orthogonal box = (-14.0138 -14.0278 -14.0189) to (14.0169 14.0177 14.0857)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 3000 atoms
+ scanning bonds ...
+ 5 = max bonds/atom
+ scanning angles ...
+ 6 = max angles/atom
+ scanning dihedrals ...
+ 9 = max dihedrals/atom
+ reading bonds ...
+ 2750 bonds
+ reading angles ...
+ 3250 angles
+ reading dihedrals ...
+ 3000 dihedrals
+ 5 = max # of 1-2 neighbors
+ 6 = max # of 1-3 neighbors
+ 10 = max # of 1-4 neighbors
+ 11 = max # of special neighbors
+
+pair_coeff 1 1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
+pair_coeff 1 2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
+pair_coeff 1 3 lj/cut/coul/long 0.044496 2.958040 # C3H H
+pair_coeff 1 4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
+pair_coeff 1 5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
+pair_coeff 2 2 lj/cut/coul/long 0.065997 3.500000 # CTO CTO
+pair_coeff 2 3 lj/cut/coul/long 0.044496 2.958040 # CTO H
+pair_coeff 2 4 lj/cut/coul/long 0.105921 3.304542 # CTO OH
+pair_coeff 2 5 lj/cut/coul/long 0.000000 0.000000 # CTO HO
+pair_coeff 3 3 lj/cut/coul/long 0.029999 2.500000 # H H
+pair_coeff 3 4 lj/cut/coul/long 0.071413 2.792848 # H OH
+pair_coeff 3 5 lj/cut/coul/long 0.000000 0.000000 # H HO
+pair_coeff 4 4 lj/cut/coul/long 0.169996 3.120000 # OH OH
+pair_coeff 4 5 lj/cut/coul/long 0.000000 0.000000 # OH HO
+pair_coeff 5 5 lj/cut/coul/long 0.000000 0.000000 # HO HO
+pair_coeff * 6*8 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
+pair_coeff 1 1 thole 2.051000
+pair_coeff 1 2 thole 1.580265
+pair_coeff 1 4 thole 1.416087
+pair_coeff 1 6 thole 2.051000
+pair_coeff 1 7 thole 1.580265
+pair_coeff 1 8 thole 1.416087
+pair_coeff 2 2 thole 1.217570
+pair_coeff 2 4 thole 1.091074
+pair_coeff 2 6 thole 1.580265
+pair_coeff 2 7 thole 1.217570
+pair_coeff 2 8 thole 1.091074
+pair_coeff 4 4 thole 0.977720
+pair_coeff 4 6 thole 1.416087
+pair_coeff 4 7 thole 1.091074
+pair_coeff 4 8 thole 0.977720
+pair_coeff 6 6 thole 2.051000
+pair_coeff 6 7 thole 1.580265
+pair_coeff 6 8 thole 1.416087
+pair_coeff 7 7 thole 1.217570
+pair_coeff 7 8 thole 1.091074
+pair_coeff 8 8 thole 0.977720
+
+group gETHANOL molecule 1:250
+3000 atoms in group gETHANOL
+group gATOMS type 1 2 3 4 5
+2250 atoms in group gATOMS
+group gDRUDES type 6 7 8
+750 atoms in group gDRUDES
+
+neighbor 2.0 bin
+
+variable vTEMP equal 300.0
+variable vTEMP_D equal 1.0
+variable vPRESS equal 1.0
+
+velocity gATOMS create ${vTEMP} 12345
+velocity gATOMS create 300 12345
+velocity gDRUDES create ${vTEMP_D} 12345
+velocity gDRUDES create 1 12345
+
+fix fDRUDE all drude C C N C N D D D
+
+fix fSHAKE gATOMS shake 0.0001 20 0 b 2 3 5
+ 250 = # of size 2 clusters
+ 250 = # of size 3 clusters
+ 250 = # of size 4 clusters
+ 0 = # of frozen angles
+
+fix fLANG all langevin/drude ${vTEMP} 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
+fix fLANG all langevin/drude 300 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
+fix fLANG all langevin/drude 300 100.0 200611 1 20.0 260514 zero yes
+fix fNPH all nph iso ${vPRESS} ${vPRESS} 500.0
+fix fNPH all nph iso 1 ${vPRESS} 500.0
+fix fNPH all nph iso 1 1 500.0
+
+compute cTEMP all temp/drude
+
+thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
+thermo 20
+
+timestep 0.5
+run 2000
+PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
+ G vector (1/distance) = 0.379738
+ grid = 30 30 30
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.0289979
+ estimated relative force accuracy = 8.73262e-05
+ using double precision FFTs
+ 3d grid and FFT values/proc = 50653 27000
+Rebuild special list taking Drude particles into account
+Old max number of 1-2 to 1-4 neighbors: 11
+New max number of 1-2 to 1-4 neighbors: 11 (+0)
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 10
+ ghost atom cutoff = 10
+ binsize = 5, bins = 6 6 6
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair lj/cut/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+ (2) pair thole, perpetual, skip from (1)
+ attributes: half, newton on
+ pair build: skip
+ stencil: none
+ bin: none
+Per MPI rank memory allocation (min/avg/max) = 22.48 | 22.48 | 22.48 Mbytes
+Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2]
+ 0 0 13868.828 2013.3852 270.28772 11855.443 3145.896 51.880809 0.00019113234 0 8481.5109 514734.14 -514557.98 170210.19 22094.109 381.62759 10.134301
+ 20 0.81254506 10970.11 5646.659 758.03805 5323.451 2059.6082 2216.9981 125.92585 0 1728.656 514096.92 -514904.66 75437.598 22442.383 899.52209 426.89792
+ 40 1.7067263 8946.2741 5328.0351 715.26425 3618.239 1462.1404 1696.2927 256.70344 0 1227.0694 513938.28 -514962.25 46636.214 23048.268 913.15414 252.56747
+ 60 2.5404506 7510.8082 4723.1172 634.0568 2787.6909 1200.8053 1745.3972 301.30817 0 557.80687 513950.19 -514967.82 37794.247 23517.363 840.69812 151.04831
+ 80 3.3801596 6348.9157 4602.0926 617.80981 1746.8231 881.76663 1380.8166 300.54007 0 204.03797 513929.56 -514949.9 33851.301 23924.559 841.20021 95.741792
+ 100 4.2437606 5485.1689 4144.6876 556.40528 1340.4814 784.82013 1301.8493 289.61476 0 -77.16227 514016.31 -514974.95 23853.877 24319.093 768.90717 59.825643
+ 120 5.0577445 4861.8148 3777.2483 507.07825 1084.5665 621.85238 1297.2272 283.15722 0 -165.13412 514030.3 -514982.83 17461.708 24661.819 708.89192 35.503576
+ 140 5.8777206 4340.7393 3447.4973 462.81068 893.24198 643.1178 1248.6088 275.35463 0 -264.6674 513962.95 -514972.12 14977.074 24942.76 650.90916 23.297159
+ 160 6.688663 3926.6789 3280.6852 440.41693 645.99367 590.74309 1125.6956 275.31466 0 -402.41978 514040.08 -514983.42 17550.63 25183.539 623.01495 13.767656
+ 180 7.4729645 3510.0638 3034.3628 407.34927 475.70103 580.84695 1065.6783 271.61808 0 -478.33275 514008.17 -514972.28 9895.4157 25410.444 577.92533 8.7953368
+ 200 8.2036176 3232.9542 2804.7026 376.51845 428.25158 560.53426 1096.7584 268.56297 0 -524.94297 514009.86 -514982.53 8536.536 25604.126 535.28025 5.5722323
+ 220 8.9682925 3019.8368 2679.2202 359.67301 340.61655 534.32413 1086.0764 252.71411 0 -554.59208 514001.04 -514978.94 7625.0406 25766.134 511.84268 4.1308947
+ 240 9.730809 2817.4084 2557.6953 343.35885 259.71311 533.47006 1096.7331 235.22275 0 -594.9152 513968.32 -514979.12 6062.2975 25913.841 489.03736 2.9845074
+ 260 10.499042 2630.9155 2460.3336 330.28849 170.58193 520.16741 1043.8106 228.53526 0 -637.28205 514004.22 -514988.87 5628.429 26050.517 470.64131 2.358198
+ 280 11.217016 2462.5369 2379.2296 319.40065 83.307285 525.29091 971.98774 226.2588 0 -624.49241 513966.97 -514982.71 4755.8332 26171.267 455.29613 1.8853352
+ 300 11.964113 2313.8618 2233.2275 299.80054 80.634294 520.99642 985.55834 216.66019 0 -623.05887 513969.74 -514989.27 3495.3603 26275.734 427.3819 1.7109763
+ 320 12.723562 2171.4928 2215.8464 297.4672 -44.353519 513.03114 926.86216 206.3972 0 -647.51178 513946.73 -514989.86 3549.145 26372.81 424.12312 1.5400892
+ 340 13.426266 2048.6698 2102.88 282.30198 -54.210215 517.14417 972.13286 198.86927 0 -648.61225 513890.91 -514984.65 3715.5702 26466.519 402.53006 1.3933858
+ 360 14.168186 1940.223 2045.0378 274.53693 -104.81473 499.08868 932.31216 187.54718 0 -652.27824 513915.74 -514987.22 2294.4616 26556.528 391.47399 1.3177584
+ 380 14.864166 1826.4204 1933.7705 259.59981 -107.3501 518.46244 919.38664 182.02964 0 -651.82587 513909.74 -514985.14 2611.0855 26637.685 370.14008 1.326376
+ 400 15.599668 1760.0086 1974.1623 265.02222 -214.15371 494.76522 905.22476 184.88378 0 -673.22096 513861.68 -514987.49 2090.4168 26713.916 377.90359 1.2789937
+ 420 16.2925 1674.2391 1874.8006 251.68337 -200.56147 494.23164 919.14316 191.46494 0 -660.1575 513844.17 -514989.42 350.12478 26785.636 358.83667 1.3234235
+ 440 17.041535 1636.4128 1886.5254 253.25737 -250.11252 501.29431 885.94965 180.12472 0 -646.62075 513813.8 -514984.66 458.70321 26849.461 361.09661 1.2948048
+ 460 17.740912 1593.2246 1860.4472 249.7565 -267.22259 491.27176 906.91419 174.59456 0 -666.47423 513815.28 -514988.81 115.45351 26902.557 356.10559 1.2755931
+ 480 18.472947 1505.1612 1836.7228 246.5716 -331.56157 509.71008 860.32948 173.58748 0 -651.36822 513766.31 -514990.13 1635.9711 26947.857 351.56234 1.2644252
+ 500 19.162812 1442.4712 1798.4284 241.43076 -355.95719 522.31402 861.73677 168.27586 0 -655.15129 513739.29 -514992.42 1516.6732 26993.542 344.22674 1.2515652
+ 520 19.89256 1429.3971 1796.9572 241.23326 -367.5601 524.35274 871.7445 162.49855 0 -664.89069 513732.49 -514993.75 -691.80782 27036.842 343.93996 1.2626321
+ 540 20.616937 1386.8087 1788.7933 240.13729 -401.98456 549.1041 874.95416 154.29758 0 -656.88358 513668.46 -514991.91 -119.32561 27073.387 342.35804 1.3020275
+ 560 21.306129 1344.6077 1829.0478 245.54127 -484.44012 543.60765 827.52373 145.03505 0 -643.55003 513639.44 -514996.5 693.36148 27104.757 350.07417 1.3037885
+ 580 22.040812 1286.9423 1718.4962 230.70022 -431.5539 560.81872 873.95523 152.40482 0 -615.47818 513591.3 -514994.56 817.2745 27136.551 328.90573 1.2464245
+ 600 22.724418 1275.6074 1701.8955 228.47166 -426.28816 557.82466 895.29544 163.06547 0 -608.8133 513562.03 -514995.69 275.46334 27163.636 325.68453 1.3370122
+ 620 23.44057 1274.2239 1712.0781 229.83862 -437.85423 558.25658 859.2033 175.17918 0 -603.74788 513569.12 -514995.87 -810.10874 27182.704 327.68601 1.2216086
+ 640 24.123536 1217.5949 1736.1449 233.06948 -518.54993 572.30838 823.15943 163.38189 0 -606.64686 513521.66 -514992.42 -536.21523 27199.467 332.28881 1.2469404
+ 660 24.805612 1140.2496 1676.0527 225.00239 -535.80312 572.19423 829.86027 152.55649 0 -620.66616 513527.68 -514997.43 120.66196 27215.98 320.75861 1.2712041
+ 680 25.520239 1133.2378 1685.4319 226.26149 -552.19407 578.85784 824.91421 153.63895 0 -613.65105 513498.02 -514993.97 -379.30914 27230.138 322.5583 1.2672644
+ 700 26.205342 1124.125 1689.5449 226.81364 -565.41988 579.11835 817.50558 160.54964 0 -604.5409 513474.09 -514992.14 528.42535 27241.45 323.33965 1.2838662
+ 720 26.921122 1109.6569 1678.6607 225.35249 -569.00385 580.40773 815.63482 166.4848 0 -599.13557 513461.32 -514993.72 1376.5605 27253.659 321.24203 1.3097627
+ 740 27.601695 1104.3735 1664.4944 223.45073 -560.12097 598.18143 826.47186 162.20687 0 -577.40038 513419.67 -514989.25 -685.80791 27266.235 318.55379 1.2456749
+ 760 28.28271 1069.6794 1657.3304 222.48899 -587.65098 602.19554 832.68475 153.62759 0 -575.90127 513395.19 -514995.45 28.38921 27277.988 317.17055 1.268719
+ 780 28.996149 1035.0873 1654.5397 222.11435 -619.45236 585.73597 809.21796 152.24623 0 -573.92716 513400.09 -514992.82 -549.23892 27289.878 316.65381 1.2261365
+ 800 29.675426 1040.0427 1664.7856 223.48982 -624.74286 604.87479 803.38738 148.64588 0 -581.4825 513396.97 -514997.14 530.67038 27299.723 318.5938 1.2825531
+ 820 30.402455 1058.8049 1736.3913 233.10256 -677.58644 598.66467 784.93293 144.90816 0 -597.9166 513390.25 -514998.43 653.33362 27310.17 332.34765 1.2198792
+ 840 31.118422 1045.2817 1676.2729 225.03194 -630.99122 612.88019 813.4753 148.32663 0 -579.43245 513373.31 -514999.55 -720.22991 27320.116 320.80475 1.2620189
+ 860 31.799375 1020.82 1671.7525 224.4251 -650.93249 601.80247 814.81617 150.65389 0 -579.97174 513366.24 -515004.47 -498.60966 27326.379 319.94744 1.2404059
+ 880 32.481784 989.86496 1624.1319 218.03225 -634.26695 614.48607 850.33389 145.79505 0 -574.15578 513329.88 -515000.6 644.59976 27330.958 310.79513 1.2948148
+ 900 33.198209 951.41059 1655.2127 222.20471 -703.80214 612.33731 803.86098 146.44258 0 -578.12695 513314.46 -515002.78 -25.904297 27339.169 316.76616 1.2650626
+ 920 33.878012 990.08562 1682.4801 225.86523 -692.39448 625.27768 804.9682 145.49836 0 -566.22584 513298.29 -515000.2 -208.28417 27347.438 322.01282 1.2196912
+ 940 34.556311 974.83201 1654.4008 222.09571 -679.56876 644.46748 830.40192 142.42832 0 -571.21787 513274.72 -515000.37 -71.952805 27352.639 316.60661 1.2741508
+ 960 35.269557 970.36001 1647.0909 221.11439 -676.73092 621.42437 860.53358 137.22199 0 -570.51798 513277.98 -515003.38 339.47273 27355.862 315.21012 1.2628848
+ 980 35.951764 922.33531 1622.6042 217.82716 -700.2689 618.59396 850.9916 132.49991 0 -567.44171 513265.42 -515000.33 -3.755395 27360.701 310.51565 1.2635959
+ 1000 36.662547 903.55733 1693.4113 227.3327 -789.854 615.39097 786.15607 135.3415 0 -548.74582 513226.2 -515004.2 -1219.6014 27365.318 324.08684 1.2699177
+ 1020 37.341981 880.90138 1612.1831 216.42818 -731.2817 641.82697 825.92774 137.67854 0 -547.87626 513212.88 -515001.72 -125.90779 27364.725 308.51463 1.2712085
+ 1040 38.019606 859.45089 1636.4941 219.69182 -777.04323 642.81093 781.73583 128.96061 0 -535.59867 513206.15 -515001.1 -135.59253 27365.446 313.17007 1.2829993
+ 1060 38.725149 841.77495 1587.4484 213.10766 -745.67345 645.21049 847.89954 128.65218 0 -530.86511 513167.42 -515003.99 -78.288456 27368.183 303.75381 1.3158354
+ 1080 39.38038 821.88019 1590.6204 213.53349 -768.74022 655.77353 810.91879 133.42328 0 -519.68745 513152.23 -515001.39 -104.67266 27368.299 304.3695 1.2980829
+ 1100 40.035902 809.65728 1576.7543 211.67203 -767.09702 656.19162 822.82454 142.23371 0 -516.69506 513132.98 -515004.64 1031.9055 27367.566 301.722 1.273181
+ 1120 40.726126 820.5289 1619.3681 217.39273 -798.83918 672.50004 801.37058 138.45512 0 -522.82421 513115.49 -515003.84 754.43464 27372.483 309.87476 1.3114682
+ 1140 41.387774 841.02858 1618.789 217.315 -777.76045 662.62238 819.67645 137.92965 0 -530.61485 513139.41 -515006.78 -1113.1328 27379.657 309.76952 1.298026
+ 1160 42.057621 817.85003 1643.6698 220.65512 -825.81977 662.19692 793.93829 135.32496 0 -560.64736 513151.2 -515007.83 -185.68314 27379.995 314.55458 1.262201
+ 1180 42.715174 828.80176 1642.913 220.55353 -814.11124 676.87917 807.99197 132.86256 0 -551.49814 513123.1 -515003.45 -1104.1521 27375.422 314.43929 1.1926696
+ 1200 43.406653 824.66892 1602.5917 215.14058 -777.92278 660.24947 818.58601 137.75245 0 -536.80435 513150.81 -515008.52 417.52586 27368.971 306.71463 1.1809397
+ 1220 44.070962 793.59171 1650.4888 221.57054 -856.89708 643.52358 800.09599 140.67504 0 -559.82512 513124.22 -515005.59 -2053.0708 27364.593 315.86306 1.2592409
+ 1240 44.763665 784.17746 1595.2933 214.1608 -811.11582 645.81703 823.62179 144.27417 0 -541.81494 513125.24 -515008.25 -522.45199 27354.125 305.31945 1.1717212
+ 1260 45.426509 771.80674 1579.9594 212.1023 -808.15267 647.37467 839.39464 139.48231 0 -533.91983 513105.35 -515005.84 -236.36749 27340.092 302.33234 1.2827322
+ 1280 46.090314 757.30829 1571.2053 210.9271 -813.89703 677.57798 806.17559 134.09538 0 -505.01959 513077.27 -515003.99 811.20493 27324.568 300.65658 1.2770862
+ 1300 46.786592 784.63599 1620.5544 217.55198 -835.91837 658.42232 810.22801 135.68533 0 -515.37984 513080.18 -515005.05 -382.12012 27312.082 310.1031 1.3093104
+ 1320 47.448243 775.54897 1628.6454 218.63816 -853.0964 663.39683 830.11901 133.1559 0 -535.66369 513055.76 -514999.87 -555.79114 27302.584 311.6778 1.2541558
+ 1340 48.112453 748.355 1610.6902 216.22777 -862.33523 657.81748 804.32588 131.93735 0 -513.6202 513058.67 -515001.47 313.47767 27291.01 308.20033 1.3368285
+ 1360 48.811392 751.32155 1595.4402 214.18052 -844.11861 657.51903 845.03718 137.87132 0 -513.62167 513031.45 -515002.37 -79.880845 27279.506 305.28326 1.321866
+ 1380 49.475022 731.26314 1608.1608 215.88821 -876.89769 669.57446 814.19938 135.69586 0 -498.14752 513005.56 -515003.78 494.44462 27274.725 307.73144 1.2994877
+ 1400 50.172106 710.15416 1589.3213 213.35909 -879.16715 684.55854 812.02642 130.05555 0 -491.32449 512986.97 -515001.46 -1873.3431 27271.561 304.096 1.3551531
+ 1420 50.837606 696.15497 1589.6894 213.40851 -893.53445 692.24474 827.32888 125.48151 0 -496.67739 512958.77 -515000.68 -534.37168 27263.105 304.19764 1.2826528
+ 1440 51.508246 698.08943 1637.5392 219.83212 -939.44977 695.24634 786.95383 130.67316 0 -494.65965 512945.4 -515003.07 -237.78467 27250.78 313.40258 1.2079267
+ 1460 52.205405 699.73512 1625.071 218.15832 -925.33587 701.89168 802.08732 135.45068 0 -501.703 512938.62 -515001.68 28.171339 27240.652 310.98643 1.268512
+ 1480 52.872982 689.70566 1597.6417 214.47607 -907.93608 674.72811 845.78451 136.8906 0 -497.50953 512935.14 -515002.97 -602.11556 27230.827 305.70908 1.3130701
+ 1500 53.569404 691.1995 1561.7613 209.65929 -870.56183 692.08042 858.4753 135.61947 0 -493.28793 512938.1 -515001.55 -597.63867 27214.771 298.8608 1.2428754
+ 1520 54.234223 674.25149 1622.6123 217.82825 -948.36077 668.17586 834.50429 135.26557 0 -517.17765 512934.73 -515003.86 -104.64931 27195.923 310.52105 1.2545913
+ 1540 54.899103 660.26416 1645.0423 220.83937 -984.77813 693.47571 799.50207 124.8185 0 -510.40009 512910.64 -515002.81 -1254.5226 27176.861 314.81806 1.2613124
+ 1560 55.595102 664.64562 1650.033 221.50935 -985.38737 697.98896 795.13498 120.20295 0 -510.91599 512918.67 -515006.46 -950.50992 27153.028 315.75626 1.3045633
+ 1580 56.262 663.46124 1633.8238 219.33335 -970.36258 704.49765 795.17437 132.71647 0 -502.08537 512906.5 -515007.16 -205.86006 27124.708 312.66475 1.2676295
+ 1600 56.928335 645.68029 1598.5467 214.59755 -952.86639 706.45777 828.29528 135.72398 0 -513.58629 512891.73 -515001.49 -1147.6441 27091.638 305.87496 1.3308059
+ 1620 57.629507 637.7525 1562.3603 209.7397 -924.60782 721.14412 846.17365 136.34063 0 -517.2706 512894.92 -515005.91 -1271.6076 27054.822 298.95752 1.2851255
+ 1640 58.297866 616.11852 1583.9447 212.63731 -967.82623 714.38783 803.96933 137.27846 0 -500.85436 512879.67 -515002.28 -1169.7751 27016.776 303.10683 1.2582529
+ 1660 58.96682 632.47606 1599.1228 214.6749 -966.64675 723.96119 799.81022 125.78728 0 -480.98243 512865.44 -515000.66 -688.27485 26977.191 305.98571 1.3301015
+ 1680 59.679934 614.14317 1630.4077 218.87475 -1016.2646 712.35781 795.2823 112.38484 0 -463.91464 512831.48 -515003.86 -303.49292 26939.363 311.98958 1.314989
+ 1700 60.35184 607.54886 1616.1532 216.96114 -1008.6043 724.48093 799.01068 115.53655 0 -450.47755 512806.86 -515004.02 1086.8644 26904.035 309.27252 1.2786556
+ 1720 61.066244 609.2294 1580.6054 212.18902 -971.37599 725.61177 813.06406 121.47504 0 -440.04715 512818.91 -515010.39 5.983342 26873.897 302.44224 1.3152539
+ 1740 61.74157 625.35389 1606.0174 215.60047 -980.66354 721.92477 812.41005 127.04476 0 -435.05634 512799.07 -515006.06 333.20671 26849.324 307.31957 1.3017468
+ 1760 62.417318 594.94962 1568.3514 210.54397 -973.40177 730.56559 805.35837 129.49326 0 -450.75311 512821.57 -515009.64 891.72675 26828.071 300.13536 1.2166782
+ 1780 63.140649 600.36677 1620.4389 217.53648 -1020.0721 722.22052 795.19804 123.74183 0 -460.16037 512805.38 -515006.45 6.5230083 26812.903 310.0854 1.2989361
+ 1800 63.824508 579.73219 1609.3524 216.04817 -1029.6202 711.53963 793.77661 123.12265 0 -451.25398 512797.31 -515004.11 -1303.7286 26799.27 307.96564 1.2860154
+ 1820 64.545172 598.84205 1608.9687 215.99665 -1010.1266 714.09002 799.02749 122.43878 0 -453.90843 512813.78 -515005.56 632.28614 26785.698 307.91501 1.2325029
+ 1840 65.22587 586.50951 1587.5928 213.12705 -1001.0833 727.94474 823.60521 129.12956 0 -460.11816 512780.21 -515001.85 1024.9885 26777.699 303.8049 1.2612311
+ 1860 65.909234 575.80278 1557.8819 209.13849 -982.07909 727.5608 800.91998 138.66389 0 -454.06531 512808.05 -515003.21 -696.69404 26772.219 298.09238 1.3005467
+ 1880 66.632258 611.28789 1604.6616 215.41846 -993.37373 737.40385 802.26484 139.2269 0 -450.63031 512780.24 -515001.88 -40.643962 26765.841 307.08153 1.2507275
+ 1900 67.314627 606.24473 1611.9641 216.39878 -1005.7194 718.10757 783.64683 141.16739 0 -478.54415 512835.51 -515005.61 564.61472 26761.053 308.45922 1.3025385
+ 1920 67.997687 622.32128 1652.1009 221.78697 -1029.7797 709.21175 808.86628 140.79666 0 -489.67469 512806.75 -515005.73 -2045.2966 26762.21 316.16296 1.280607
+ 1940 68.720055 585.91734 1580.5482 212.18134 -994.63085 701.86656 823.41307 141.76963 0 -476.56128 512820.97 -515006.09 -1477.9457 26758.847 302.44297 1.2879495
+ 1960 69.400974 599.23183 1573.8307 211.27954 -974.59884 703.80549 834.20676 141.74855 0 -473.96154 512825.62 -515006.02 -555.31861 26748.97 301.16698 1.2604779
+ 1980 70.082469 604.67649 1570.9488 210.89266 -966.27229 709.67328 842.22196 142.29376 0 -479.29842 512823.2 -515004.37 220.13578 26738.567 300.59944 1.2956585
+ 2000 70.804962 610.11958 1559.2324 209.31979 -949.11278 723.21777 823.79015 145.64191 0 -461.27302 512827.63 -515008.12 -226.50414 26731.515 298.36269 1.2739114
+Loop time of 70.805 on 1 procs for 2000 steps with 3000 atoms
+
+Performance: 1.220 ns/day, 19.668 hours/ns, 28.247 timesteps/s
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 46.358 | 46.358 | 46.358 | 0.0 | 65.47
+Bond | 1.8097 | 1.8097 | 1.8097 | 0.0 | 2.56
+Kspace | 10.643 | 10.643 | 10.643 | 0.0 | 15.03
+Neigh | 1.8814 | 1.8814 | 1.8814 | 0.0 | 2.66
+Comm | 0.38412 | 0.38412 | 0.38412 | 0.0 | 0.54
+Output | 0.008601 | 0.008601 | 0.008601 | 0.0 | 0.01
+Modify | 9.6728 | 9.6728 | 9.6728 | 0.0 | 13.66
+Other | | 0.04689 | | | 0.07
+
+Nlocal: 3000 ave 3000 max 3000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 10022 ave 10022 max 10022 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 721937 ave 721937 max 721937 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 721937
+Ave neighs/atom = 240.646
+Ave special neighs/atom = 10.5
+Neighbor list builds = 49
+Dangerous builds = 0
+Total wall time: 0:01:10
diff --git a/examples/USER/drude/ethanol/log.27Nov18.ethanol.lang.g++.4 b/examples/USER/drude/ethanol/log.27Nov18.ethanol.lang.g++.4
new file mode 100644
index 0000000000..a0f886795b
--- /dev/null
+++ b/examples/USER/drude/ethanol/log.27Nov18.ethanol.lang.g++.4
@@ -0,0 +1,277 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+dihedral_style opls
+special_bonds lj/coul 0.0 0.0 0.5
+
+pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
+kspace_style pppm 1.0e-4
+
+comm_modify vel yes
+read_data data.ethanol
+ orthogonal box = (-14.0138 -14.0278 -14.0189) to (14.0169 14.0177 14.0857)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 3000 atoms
+ scanning bonds ...
+ 5 = max bonds/atom
+ scanning angles ...
+ 6 = max angles/atom
+ scanning dihedrals ...
+ 9 = max dihedrals/atom
+ reading bonds ...
+ 2750 bonds
+ reading angles ...
+ 3250 angles
+ reading dihedrals ...
+ 3000 dihedrals
+ 5 = max # of 1-2 neighbors
+ 6 = max # of 1-3 neighbors
+ 10 = max # of 1-4 neighbors
+ 11 = max # of special neighbors
+
+pair_coeff 1 1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
+pair_coeff 1 2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
+pair_coeff 1 3 lj/cut/coul/long 0.044496 2.958040 # C3H H
+pair_coeff 1 4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
+pair_coeff 1 5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
+pair_coeff 2 2 lj/cut/coul/long 0.065997 3.500000 # CTO CTO
+pair_coeff 2 3 lj/cut/coul/long 0.044496 2.958040 # CTO H
+pair_coeff 2 4 lj/cut/coul/long 0.105921 3.304542 # CTO OH
+pair_coeff 2 5 lj/cut/coul/long 0.000000 0.000000 # CTO HO
+pair_coeff 3 3 lj/cut/coul/long 0.029999 2.500000 # H H
+pair_coeff 3 4 lj/cut/coul/long 0.071413 2.792848 # H OH
+pair_coeff 3 5 lj/cut/coul/long 0.000000 0.000000 # H HO
+pair_coeff 4 4 lj/cut/coul/long 0.169996 3.120000 # OH OH
+pair_coeff 4 5 lj/cut/coul/long 0.000000 0.000000 # OH HO
+pair_coeff 5 5 lj/cut/coul/long 0.000000 0.000000 # HO HO
+pair_coeff * 6*8 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
+pair_coeff 1 1 thole 2.051000
+pair_coeff 1 2 thole 1.580265
+pair_coeff 1 4 thole 1.416087
+pair_coeff 1 6 thole 2.051000
+pair_coeff 1 7 thole 1.580265
+pair_coeff 1 8 thole 1.416087
+pair_coeff 2 2 thole 1.217570
+pair_coeff 2 4 thole 1.091074
+pair_coeff 2 6 thole 1.580265
+pair_coeff 2 7 thole 1.217570
+pair_coeff 2 8 thole 1.091074
+pair_coeff 4 4 thole 0.977720
+pair_coeff 4 6 thole 1.416087
+pair_coeff 4 7 thole 1.091074
+pair_coeff 4 8 thole 0.977720
+pair_coeff 6 6 thole 2.051000
+pair_coeff 6 7 thole 1.580265
+pair_coeff 6 8 thole 1.416087
+pair_coeff 7 7 thole 1.217570
+pair_coeff 7 8 thole 1.091074
+pair_coeff 8 8 thole 0.977720
+
+group gETHANOL molecule 1:250
+3000 atoms in group gETHANOL
+group gATOMS type 1 2 3 4 5
+2250 atoms in group gATOMS
+group gDRUDES type 6 7 8
+750 atoms in group gDRUDES
+
+neighbor 2.0 bin
+
+variable vTEMP equal 300.0
+variable vTEMP_D equal 1.0
+variable vPRESS equal 1.0
+
+velocity gATOMS create ${vTEMP} 12345
+velocity gATOMS create 300 12345
+velocity gDRUDES create ${vTEMP_D} 12345
+velocity gDRUDES create 1 12345
+
+fix fDRUDE all drude C C N C N D D D
+
+fix fSHAKE gATOMS shake 0.0001 20 0 b 2 3 5
+ 250 = # of size 2 clusters
+ 250 = # of size 3 clusters
+ 250 = # of size 4 clusters
+ 0 = # of frozen angles
+
+fix fLANG all langevin/drude ${vTEMP} 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
+fix fLANG all langevin/drude 300 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
+fix fLANG all langevin/drude 300 100.0 200611 1 20.0 260514 zero yes
+fix fNPH all nph iso ${vPRESS} ${vPRESS} 500.0
+fix fNPH all nph iso 1 ${vPRESS} 500.0
+fix fNPH all nph iso 1 1 500.0
+
+compute cTEMP all temp/drude
+
+thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
+thermo 20
+
+timestep 0.5
+run 2000
+PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
+ G vector (1/distance) = 0.379738
+ grid = 30 30 30
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.0289979
+ estimated relative force accuracy = 8.73262e-05
+ using double precision FFTs
+ 3d grid and FFT values/proc = 17908 7200
+Rebuild special list taking Drude particles into account
+Old max number of 1-2 to 1-4 neighbors: 11
+New max number of 1-2 to 1-4 neighbors: 11 (+0)
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 10
+ ghost atom cutoff = 10
+ binsize = 5, bins = 6 6 6
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair lj/cut/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+ (2) pair thole, perpetual, skip from (1)
+ attributes: half, newton on
+ pair build: skip
+ stencil: none
+ bin: none
+Per MPI rank memory allocation (min/avg/max) = 15.7 | 15.72 | 15.75 Mbytes
+Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2]
+ 0 0 13868.828 2013.3852 270.28772 11855.443 3145.896 51.880809 0.00019113234 0 8481.5109 514734.14 -514557.98 170210.19 22094.109 381.62759 10.134301
+ 20 0.24885726 10977.523 5649.4234 758.40916 5328.0995 2062.3542 2228.2406 127.20787 0 1716.2655 514097.62 -514903.59 75540.788 22441.711 900.66455 425.71754
+ 40 0.52037597 8971.222 5307.0197 712.44303 3664.2023 1468.3101 1727.552 263.87374 0 1220.3688 513944.03 -514959.93 46704.125 23047.094 909.55742 251.59686
+ 60 0.7807281 7598.3479 4774.3053 640.92856 2824.0427 1194.6424 1771.6653 314.85756 0 553.7151 513952.94 -514963.78 37329.2 23513.994 850.78607 150.29302
+ 80 1.1572349 6500.0058 4632.0732 621.83456 1867.9325 914.32396 1444.2432 317.24546 0 213.11185 513930.12 -514951.11 33256.762 23919.646 847.27963 94.966975
+ 100 1.4178512 5591.472 4319.1968 579.83234 1272.2752 772.47756 1235.8385 306.35435 0 -56.189361 513990.32 -514976.52 21842.59 24315.598 802.33641 59.89227
+ 120 1.6625795 4952.7621 3881.7096 521.1017 1071.0525 630.88446 1260.1912 299.84296 0 -147.16305 514014.9 -514987.6 17191.638 24657.729 728.78527 35.811873
+ 140 1.8984792 4373.9331 3440.7548 461.90553 933.1783 670.28429 1238.1308 300.44834 0 -260.57044 513963.56 -514978.68 17252.83 24939.26 649.60264 23.329745
+ 160 2.1378865 3923.229 3251.2581 436.46647 671.97091 632.15143 1144.4146 307.32283 0 -436.68046 514014.07 -514989.31 17845.825 25185.451 617.37678 13.751529
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+ 1860 19.967638 750.425 1611.9697 216.39953 -861.54467 681.08979 817.41958 140.85922 0 -481.23461 512994.18 -515013.86 458.39691 27723.378 308.4884 1.2369562
+ 1880 20.162438 731.26375 1599.4322 214.71642 -868.16842 699.34308 809.01864 139.89206 0 -501.58244 512999.06 -515013.9 -1549.9632 27725.425 306.09592 1.211311
+ 1900 20.356956 708.62541 1610.6874 216.22739 -902.06199 683.06943 810.51769 134.55613 0 -508.02851 512990.33 -515012.5 675.39868 27720.583 308.23181 1.2620963
+ 1920 20.560648 703.81181 1586.8847 213.03199 -883.0729 690.93049 825.78591 131.84894 0 -498.42445 512977.68 -515010.9 367.15667 27713.888 303.69961 1.1917227
+ 1940 20.754765 701.93422 1590.5107 213.51875 -888.57645 687.55932 818.62417 128.12087 0 -485.00453 512971.02 -515008.9 1457.2723 27711.175 304.3668 1.2586653
+ 1960 20.966151 702.58467 1615.2174 216.83553 -912.63277 695.227 811.79161 131.25635 0 -468.08028 512925.61 -515008.44 812.93978 27708.617 309.10899 1.2402714
+ 1980 21.169778 704.12312 1614.6957 216.76549 -910.5726 710.51045 811.95687 140.34792 0 -452.87904 512887.51 -515008.02 -604.37886 27705.003 309.00871 1.242271
+ 2000 21.363046 700.52702 1604.4991 215.39664 -903.9721 726.08016 810.67383 139.90807 0 -443.00664 512870.59 -515008.22 148.09738 27699.21 307.02152 1.3180547
+Loop time of 21.3631 on 4 procs for 2000 steps with 3000 atoms
+
+Performance: 4.044 ns/day, 5.934 hours/ns, 93.619 timesteps/s
+97.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 10.835 | 11.289 | 12.258 | 17.2 | 52.85
+Bond | 0.4537 | 0.48285 | 0.50792 | 3.1 | 2.26
+Kspace | 4.2572 | 5.2354 | 5.6853 | 25.4 | 24.51
+Neigh | 0.54701 | 0.5472 | 0.54747 | 0.0 | 2.56
+Comm | 0.60596 | 0.64067 | 0.67884 | 3.8 | 3.00
+Output | 0.0058618 | 0.0073152 | 0.011671 | 2.9 | 0.03
+Modify | 2.769 | 2.9549 | 3.1306 | 8.9 | 13.83
+Other | | 0.2055 | | | 0.96
+
+Nlocal: 750 ave 757 max 742 min
+Histogram: 1 0 1 0 0 0 0 0 0 2
+Nghost: 5838 ave 5894 max 5784 min
+Histogram: 1 0 1 0 0 0 0 1 0 1
+Neighs: 175398 ave 186533 max 165750 min
+Histogram: 1 0 1 0 0 0 1 0 0 1
+
+Total # of neighbors = 701594
+Ave neighs/atom = 233.865
+Ave special neighs/atom = 10.5
+Neighbor list builds = 53
+Dangerous builds = 0
+Total wall time: 0:00:21
diff --git a/examples/USER/drude/ethanol/log.27Nov18.ethanol.nh.g++.1 b/examples/USER/drude/ethanol/log.27Nov18.ethanol.nh.g++.1
new file mode 100644
index 0000000000..f6d4d7452e
--- /dev/null
+++ b/examples/USER/drude/ethanol/log.27Nov18.ethanol.nh.g++.1
@@ -0,0 +1,286 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+dihedral_style opls
+special_bonds lj/coul 0.0 0.0 0.5
+
+pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
+kspace_style pppm 1.0e-4
+
+read_data data.ethanol
+ orthogonal box = (-14.0138 -14.0278 -14.0189) to (14.0169 14.0177 14.0857)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 3000 atoms
+ scanning bonds ...
+ 5 = max bonds/atom
+ scanning angles ...
+ 6 = max angles/atom
+ scanning dihedrals ...
+ 9 = max dihedrals/atom
+ reading bonds ...
+ 2750 bonds
+ reading angles ...
+ 3250 angles
+ reading dihedrals ...
+ 3000 dihedrals
+ 5 = max # of 1-2 neighbors
+ 6 = max # of 1-3 neighbors
+ 10 = max # of 1-4 neighbors
+ 11 = max # of special neighbors
+
+
+pair_coeff 1 1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
+pair_coeff 1 2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
+pair_coeff 1 3 lj/cut/coul/long 0.044496 2.958040 # C3H H
+pair_coeff 1 4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
+pair_coeff 1 5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
+pair_coeff 2 2 lj/cut/coul/long 0.065997 3.500000 # CTO CTO
+pair_coeff 2 3 lj/cut/coul/long 0.044496 2.958040 # CTO H
+pair_coeff 2 4 lj/cut/coul/long 0.105921 3.304542 # CTO OH
+pair_coeff 2 5 lj/cut/coul/long 0.000000 0.000000 # CTO HO
+pair_coeff 3 3 lj/cut/coul/long 0.029999 2.500000 # H H
+pair_coeff 3 4 lj/cut/coul/long 0.071413 2.792848 # H OH
+pair_coeff 3 5 lj/cut/coul/long 0.000000 0.000000 # H HO
+pair_coeff 4 4 lj/cut/coul/long 0.169996 3.120000 # OH OH
+pair_coeff 4 5 lj/cut/coul/long 0.000000 0.000000 # OH HO
+pair_coeff 5 5 lj/cut/coul/long 0.000000 0.000000 # HO HO
+pair_coeff * 6*8 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
+pair_coeff 1 1 thole 2.051000
+pair_coeff 1 2 thole 1.580265
+pair_coeff 1 4 thole 1.416087
+pair_coeff 1 6 thole 2.051000
+pair_coeff 1 7 thole 1.580265
+pair_coeff 1 8 thole 1.416087
+pair_coeff 2 2 thole 1.217570
+pair_coeff 2 4 thole 1.091074
+pair_coeff 2 6 thole 1.580265
+pair_coeff 2 7 thole 1.217570
+pair_coeff 2 8 thole 1.091074
+pair_coeff 4 4 thole 0.977720
+pair_coeff 4 6 thole 1.416087
+pair_coeff 4 7 thole 1.091074
+pair_coeff 4 8 thole 0.977720
+pair_coeff 6 6 thole 2.051000
+pair_coeff 6 7 thole 1.580265
+pair_coeff 6 8 thole 1.416087
+pair_coeff 7 7 thole 1.217570
+pair_coeff 7 8 thole 1.091074
+pair_coeff 8 8 thole 0.977720
+
+group gETHANOL molecule 1:250
+3000 atoms in group gETHANOL
+group gATOMS type 1 2 3 4 5
+2250 atoms in group gATOMS
+group gDRUDES type 6 7 8
+750 atoms in group gDRUDES
+
+
+neighbor 2.0 bin
+
+variable vTEMP equal 300.0
+variable vTEMP_D equal 1.0
+variable vPRESS equal 1.0
+
+velocity gATOMS create ${vTEMP} 12345
+velocity gATOMS create 300 12345
+velocity gDRUDES create ${vTEMP_D} 12345
+velocity gDRUDES create 1 12345
+
+fix fDRUDE all drude C C N C N D D D
+
+fix fSHAKE gATOMS shake 0.0001 20 0 b 2 3 5
+ 250 = # of size 2 clusters
+ 250 = # of size 3 clusters
+ 250 = # of size 4 clusters
+ 0 = # of frozen angles
+
+comm_modify vel yes
+compute cTEMP_ATOM gATOMS temp
+compute cTEMP all temp/drude
+
+fix fDTDIR all drude/transform/direct
+fix fNPT gATOMS npt temp ${vTEMP} ${vTEMP} 100 iso ${vPRESS} ${vPRESS} 500
+fix fNPT gATOMS npt temp 300 ${vTEMP} 100 iso ${vPRESS} ${vPRESS} 500
+fix fNPT gATOMS npt temp 300 300 100 iso ${vPRESS} ${vPRESS} 500
+fix fNPT gATOMS npt temp 300 300 100 iso 1 ${vPRESS} 500
+fix fNPT gATOMS npt temp 300 300 100 iso 1 1 500
+fix_modify fNPT temp cTEMP_ATOM press thermo_press
+WARNING: Temperature for fix modify is not for group all (src/fix_nh.cpp:1404)
+fix fNVT gDRUDES nvt temp ${vTEMP_D} ${vTEMP_D} 100.0
+fix fNVT gDRUDES nvt temp 1 ${vTEMP_D} 100.0
+fix fNVT gDRUDES nvt temp 1 1 100.0
+fix fDTINV all drude/transform/inverse
+
+thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
+thermo 20
+
+timestep 0.5
+run 2000
+PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
+ G vector (1/distance) = 0.379738
+ grid = 30 30 30
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.0289979
+ estimated relative force accuracy = 8.73262e-05
+ using double precision FFTs
+ 3d grid and FFT values/proc = 50653 27000
+Rebuild special list taking Drude particles into account
+Old max number of 1-2 to 1-4 neighbors: 11
+New max number of 1-2 to 1-4 neighbors: 11 (+0)
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 10
+ ghost atom cutoff = 10
+ binsize = 5, bins = 6 6 6
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair lj/cut/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+ (2) pair thole, perpetual, skip from (1)
+ attributes: half, newton on
+ pair build: skip
+ stencil: none
+ bin: none
+Per MPI rank memory allocation (min/avg/max) = 22.48 | 22.48 | 22.48 Mbytes
+Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2]
+ 0 0 13868.828 2013.3852 270.28772 11855.443 3145.896 51.880809 0.00019113234 0 8481.5109 514734.14 -514557.98 170210.19 22094.109 381.62759 10.134301
+ 20 0.82186079 11385.283 5995.2608 804.83624 5390.0219 2039.7455 2312.5467 131.6964 0 1710.3725 514098.33 -514902.67 75869.034 22408.215 975.27381 406.07545
+ 40 1.7293625 9812.345 6009.1868 806.70574 3803.1582 1442.3552 1826.1503 275.19417 0 1288.22 513934.99 -514963.75 48672.13 22980.211 1057.0198 221.56388
+ 60 2.5726278 8857.8006 5779.5918 775.88366 3078.2088 1190.8886 1938.5953 328.68401 0 619.17987 513971 -514970.14 39706.347 23441.277 1050.8999 133.14459
+ 80 3.4535189 8115.6222 5997.8743 805.18709 2117.7479 901.83124 1587.5299 325.40736 0 288.22238 513957.46 -514942.7 37586.493 23835.221 1111.6406 89.055348
+ 100 4.2757752 7496.057 5770.3042 774.63685 1725.7528 829.61731 1420.6409 325.39973 0 62.226626 514051.66 -514963.79 27290.384 24226.433 1080.2534 60.498681
+ 120 5.1343639 6986.3331 5396.8054 724.49634 1589.5277 678.23213 1535.5139 325.88286 0 -9.8121501 514027.1 -514967.39 21714.378 24578.965 1016.2738 42.716174
+ 140 5.9375162 6548.6966 5126.4765 688.20593 1422.2201 724.92776 1477.7366 315.11557 0 -99.615083 513960.65 -514956.6 19741.549 24878.09 969.48208 30.977308
+ 160 6.7352271 6130.9708 5000.2242 671.25714 1130.7466 703.21482 1302.0806 314.9338 0 -258.62211 514042.38 -514973.24 23045.182 25144.056 948.68855 23.022183
+ 180 7.5256455 5749.5567 4700.6896 631.046 1048.867 674.90328 1301.3631 310.04329 0 -326.92492 514044.37 -514954.88 14218.695 25401.78 893.70987 17.322259
+ 200 8.3062081 5429.1755 4392.2849 589.64408 1036.8906 611.96666 1296.169 303.15486 0 -300.5535 514093.83 -514967.68 10827.179 25624.937 836.11247 13.764989
+ 220 9.0794528 5133.41 4290.3608 575.96124 843.04924 572.47213 1261.7692 289.97557 0 -383.86544 514078.49 -514975.79 12503.3 25816.637 817.71346 11.104784
+ 240 9.8436809 4849.9512 4119.9044 553.07825 730.04677 553.72774 1263.639 278.92306 0 -487.89901 514091.57 -514969.91 10886.302 25998.932 785.78404 9.3606461
+ 260 10.605034 4583.5435 3910.7331 524.99797 672.81042 541.41982 1175.0582 273.43969 0 -475.41044 514139.92 -514981.62 8078.6171 26172.119 746.49788 7.4648407
+ 280 11.362397 4348.81 3691.9428 495.62637 656.86725 598.7722 1148.0372 278.86509 0 -444.28194 514045.6 -514970.12 5115.8688 26326.635 704.97777 6.4789284
+ 300 12.115575 4128.489 3579.1998 480.49114 549.2892 583.98038 1089.487 267.65383 0 -457.0616 514043.78 -514978.55 8341.4597 26460.833 683.88483 5.2652332
+ 320 12.823282 3913.3823 3456.6176 464.03504 456.76476 556.22095 1103.3421 263.7791 0 -485.68641 514000.55 -514981.44 9109.6369 26597.284 660.68384 4.5691163
+ 340 13.570274 3712.2734 3258.0793 437.38219 454.19409 533.60879 1068.9434 271.82635 0 -454.64507 514002.17 -514967.71 7179.0605 26741.746 622.91874 3.8804069
+ 360 14.315206 3532.9579 3023.6802 405.91518 509.27768 522.48836 1104.2686 276.28278 0 -456.22486 514036.79 -514974.33 4545.215 26882.126 578.23151 3.3025371
+ 380 15.055002 3366.746 2970.7631 398.8113 395.98299 508.12217 1059.1562 257.91185 0 -499.79406 514032.85 -514962.26 5636.5329 27008.105 568.28965 2.830075
+ 400 15.75335 3204.5091 2873.415 385.74277 331.09416 543.77882 1018.7946 231.10838 0 -519.43553 514029.65 -514972.81 7243.9791 27130.53 549.73386 2.5825543
+ 420 16.480976 3050.3022 2775.7673 372.63402 274.53487 517.37336 953.14854 225.86836 0 -505.67105 514057.58 -514973.77 4018.2502 27257.578 531.12039 2.3356262
+ 440 17.20372 2915.9612 2639.1922 354.29944 276.76899 507.07374 983.90795 236.07195 0 -534.71742 514060.31 -514975.87 1699.7076 27372.134 505.04906 2.0779128
+ 460 17.925103 2787.2795 2609.7668 350.34921 177.51264 485.49348 933.6558 234.43516 0 -560.63202 514070.07 -514985.51 3390.2752 27466.686 499.52337 1.8090485
+ 480 18.647898 2662.2222 2514.1136 337.50821 148.10854 464.53566 928.19247 239.15967 0 -570.39028 514071.12 -514984.5 5075.4159 27556.806 481.25552 1.6478036
+ 500 19.332267 2540.2584 2432.8576 326.59997 107.40071 473.20947 888.84623 239.12328 0 -565.53809 514057.83 -514986.07 3129.6192 27653.186 465.74774 1.486379
+ 520 20.047809 2431.9884 2374.7243 318.79583 57.264134 460.05267 838.76564 228.73042 0 -579.0486 514094.39 -514985.63 462.28535 27743.092 454.64978 1.3782218
+ 540 20.762916 2328.6134 2274.6313 305.35881 53.982075 473.12149 875.45698 220.60795 0 -604.15461 514076.11 -514987.16 2622.3468 27815.745 435.47546 1.3461692
+ 560 21.477821 2228.4408 2278.1084 305.82559 -49.667558 455.45537 820.96545 214.46954 0 -604.66916 514053.07 -514988.96 3774.7454 27887.17 436.23203 1.136117
+ 580 22.156966 2134.2145 2127.7975 285.64705 6.4169804 480.53632 836.99951 218.25579 0 -563.43994 514020.11 -514986.04 1347.9073 27963.805 407.4267 1.1136558
+ 600 22.868461 2048.3341 2102.8549 282.29862 -54.520854 486.1799 795.85772 224.19443 0 -574.58492 514004 -514990.16 -100.5692 28031.415 402.6784 1.0360651
+ 620 23.582384 1967.2649 2050.2745 275.23994 -83.009549 477.31366 785.52916 222.26776 0 -570.5843 513998.54 -514996.08 1809.6235 28084.448 392.60381 1.0239108
+ 640 24.25969 1887.8882 1984.0464 266.34912 -96.158235 482.78351 800.40092 220.19212 0 -557.48535 513952.64 -514994.69 3804.7495 28138.319 379.94961 0.92618662
+ 660 24.968904 1812.5853 1960.7266 263.21855 -148.1413 497.47994 750.65798 215.15703 0 -556.35598 513938.64 -514993.72 1173.0953 28202.964 375.50038 0.8766551
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+ 700 26.349596 1677.5524 1912.8593 256.79258 -235.30692 490.36723 720.72019 204.81758 0 -570.32399 513908.13 -514989.01 2139.1872 28311.757 366.38002 0.74614938
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+ 820 30.524059 1332.0207 1689.2759 226.77754 -357.25521 509.51717 686.84564 172.57648 0 -548.44359 513812.21 -514989.96 -66.311617 28604.787 323.58511 0.59083949
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+ 1620 57.496371 726.01824 1544.6646 207.36413 -818.64636 564.25447 620.2534 171.6366 0 -481.33955 513299.03 -514992.48 -928.98251 28365.608 295.50693 1.4211187
+ 1640 58.192956 734.97748 1599.5833 214.73672 -864.60585 559.51067 584.21101 166.15126 0 -484.99381 513300.49 -514989.98 -395.19323 28356.094 306.02332 1.448322
+ 1660 58.859821 743.85098 1568.6598 210.58537 -824.80879 567.20594 620.40617 159.81333 0 -485.47565 513302.38 -514989.14 275.6277 28344.463 300.08676 1.4680092
+ 1680 59.556888 752.397 1614.4574 216.7335 -862.06044 567.74587 617.24576 156.34105 0 -474.64789 513259.55 -514988.29 153.36452 28335.561 308.89368 1.4040884
+ 1700 60.222487 760.11363 1574.8766 211.41996 -814.76301 589.13636 635.26767 165.24375 0 -441.39255 513225.54 -514988.56 -449.5961 28328.169 301.30175 1.4138952
+ 1720 60.92238 767.32908 1633.2653 219.25837 -865.93623 593.92768 614.12149 168.83762 0 -435.93625 513180.07 -514986.96 625.88498 28319.407 312.50976 1.3794422
+ 1740 61.588997 773.58335 1604.1264 215.34661 -830.5431 611.54553 634.6288 170.13873 0 -425.1955 513161.11 -514982.77 1258.1591 28315.688 306.93109 1.3623528
+ 1760 62.288118 778.46232 1604.1065 215.34394 -825.64421 601.28947 635.92844 169.10255 0 -409.79824 513164.39 -514986.55 923.97553 28321.077 306.93241 1.3503708
+ 1780 62.95488 782.68573 1585.9867 212.91143 -803.30098 634.82805 637.66853 173.52039 0 -396.05083 513134.96 -514988.23 308.41322 28332.765 303.45213 1.3659282
+ 1800 63.656662 786.45168 1632.4834 219.1534 -846.0317 626.46808 612.859 170.73849 0 -389.28328 513124.73 -514991.55 434.99541 28346.181 312.38153 1.3288883
+ 1820 64.322505 789.07103 1622.34 217.7917 -833.26902 631.84388 628.97419 164.08777 0 -403.37081 513135.19 -514989.99 1423.3137 28362.768 310.45751 1.2810964
+ 1840 65.020631 790.43307 1598.2845 214.56235 -807.85142 593.52496 652.49021 167.51591 0 -408.69698 513177.63 -514990.32 862.95994 28387.747 305.87197 1.2204936
+ 1860 65.687176 791.36821 1585.9825 212.91087 -794.61429 619.37616 661.00216 170.47785 0 -410.28902 513156.18 -514991.36 -22.140042 28417.059 303.51149 1.2255437
+ 1880 66.353485 791.94788 1630.1749 218.8435 -838.22706 591.52981 652.79092 178.67552 0 -433.7293 513160.08 -514987.57 -35.653011 28444.349 312.01504 1.151451
+ 1900 67.051143 791.5025 1611.2186 216.2987 -819.71613 604.66631 614.52658 185.27138 0 -426.58089 513192.07 -514989.67 1492.9051 28470.603 308.39205 1.1258287
+ 1920 67.749766 789.33745 1638.8687 220.0106 -849.53124 604.75057 634.21383 186.54046 0 -427.33715 513139.73 -514987.43 863.10157 28504.605 313.697 1.1156351
+ 1940 68.417711 786.91982 1566.7995 210.33564 -779.87972 606.00187 648.68271 182.72186 0 -430.75201 513205.37 -514991.9 -1132.9713 28541.397 299.9167 1.0327394
+ 1960 69.114583 784.25672 1592.2094 213.7468 -807.95267 595.81907 669.03472 172.75782 0 -436.10776 513181.4 -514990.86 78.431195 28569.12 304.79729 1.0106551
+ 1980 69.778898 780.04995 1637.1409 219.77865 -857.09092 606.44426 629.01991 163.80784 0 -440.75819 513180.63 -514996.23 1330.6593 28595.247 313.42473 0.97808647
+ 2000 70.476083 774.653 1633.3807 219.27386 -858.72771 607.3352 611.62149 162.37854 0 -449.5387 513203.88 -514994.4 -192.50999 28627.445 312.71969 0.94122657
+Loop time of 70.4761 on 1 procs for 2000 steps with 3000 atoms
+
+Performance: 1.226 ns/day, 19.577 hours/ns, 28.378 timesteps/s
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 43.881 | 43.881 | 43.881 | 0.0 | 62.26
+Bond | 1.8093 | 1.8093 | 1.8093 | 0.0 | 2.57
+Kspace | 10.585 | 10.585 | 10.585 | 0.0 | 15.02
+Neigh | 2.3196 | 2.3196 | 2.3196 | 0.0 | 3.29
+Comm | 0.38965 | 0.38965 | 0.38965 | 0.0 | 0.55
+Output | 0.0086887 | 0.0086887 | 0.0086887 | 0.0 | 0.01
+Modify | 11.438 | 11.438 | 11.438 | 0.0 | 16.23
+Other | | 0.04561 | | | 0.06
+
+Nlocal: 3000 ave 3000 max 3000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 10476 ave 10476 max 10476 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 658684 ave 658684 max 658684 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 658684
+Ave neighs/atom = 219.561
+Ave special neighs/atom = 10.5
+Neighbor list builds = 65
+Dangerous builds = 0
+Total wall time: 0:01:10
diff --git a/examples/USER/drude/ethanol/log.27Nov18.ethanol.nh.g++.4 b/examples/USER/drude/ethanol/log.27Nov18.ethanol.nh.g++.4
new file mode 100644
index 0000000000..593ed8c982
--- /dev/null
+++ b/examples/USER/drude/ethanol/log.27Nov18.ethanol.nh.g++.4
@@ -0,0 +1,286 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+dihedral_style opls
+special_bonds lj/coul 0.0 0.0 0.5
+
+pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
+kspace_style pppm 1.0e-4
+
+read_data data.ethanol
+ orthogonal box = (-14.0138 -14.0278 -14.0189) to (14.0169 14.0177 14.0857)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 3000 atoms
+ scanning bonds ...
+ 5 = max bonds/atom
+ scanning angles ...
+ 6 = max angles/atom
+ scanning dihedrals ...
+ 9 = max dihedrals/atom
+ reading bonds ...
+ 2750 bonds
+ reading angles ...
+ 3250 angles
+ reading dihedrals ...
+ 3000 dihedrals
+ 5 = max # of 1-2 neighbors
+ 6 = max # of 1-3 neighbors
+ 10 = max # of 1-4 neighbors
+ 11 = max # of special neighbors
+
+
+pair_coeff 1 1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
+pair_coeff 1 2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
+pair_coeff 1 3 lj/cut/coul/long 0.044496 2.958040 # C3H H
+pair_coeff 1 4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
+pair_coeff 1 5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
+pair_coeff 2 2 lj/cut/coul/long 0.065997 3.500000 # CTO CTO
+pair_coeff 2 3 lj/cut/coul/long 0.044496 2.958040 # CTO H
+pair_coeff 2 4 lj/cut/coul/long 0.105921 3.304542 # CTO OH
+pair_coeff 2 5 lj/cut/coul/long 0.000000 0.000000 # CTO HO
+pair_coeff 3 3 lj/cut/coul/long 0.029999 2.500000 # H H
+pair_coeff 3 4 lj/cut/coul/long 0.071413 2.792848 # H OH
+pair_coeff 3 5 lj/cut/coul/long 0.000000 0.000000 # H HO
+pair_coeff 4 4 lj/cut/coul/long 0.169996 3.120000 # OH OH
+pair_coeff 4 5 lj/cut/coul/long 0.000000 0.000000 # OH HO
+pair_coeff 5 5 lj/cut/coul/long 0.000000 0.000000 # HO HO
+pair_coeff * 6*8 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
+pair_coeff 1 1 thole 2.051000
+pair_coeff 1 2 thole 1.580265
+pair_coeff 1 4 thole 1.416087
+pair_coeff 1 6 thole 2.051000
+pair_coeff 1 7 thole 1.580265
+pair_coeff 1 8 thole 1.416087
+pair_coeff 2 2 thole 1.217570
+pair_coeff 2 4 thole 1.091074
+pair_coeff 2 6 thole 1.580265
+pair_coeff 2 7 thole 1.217570
+pair_coeff 2 8 thole 1.091074
+pair_coeff 4 4 thole 0.977720
+pair_coeff 4 6 thole 1.416087
+pair_coeff 4 7 thole 1.091074
+pair_coeff 4 8 thole 0.977720
+pair_coeff 6 6 thole 2.051000
+pair_coeff 6 7 thole 1.580265
+pair_coeff 6 8 thole 1.416087
+pair_coeff 7 7 thole 1.217570
+pair_coeff 7 8 thole 1.091074
+pair_coeff 8 8 thole 0.977720
+
+group gETHANOL molecule 1:250
+3000 atoms in group gETHANOL
+group gATOMS type 1 2 3 4 5
+2250 atoms in group gATOMS
+group gDRUDES type 6 7 8
+750 atoms in group gDRUDES
+
+
+neighbor 2.0 bin
+
+variable vTEMP equal 300.0
+variable vTEMP_D equal 1.0
+variable vPRESS equal 1.0
+
+velocity gATOMS create ${vTEMP} 12345
+velocity gATOMS create 300 12345
+velocity gDRUDES create ${vTEMP_D} 12345
+velocity gDRUDES create 1 12345
+
+fix fDRUDE all drude C C N C N D D D
+
+fix fSHAKE gATOMS shake 0.0001 20 0 b 2 3 5
+ 250 = # of size 2 clusters
+ 250 = # of size 3 clusters
+ 250 = # of size 4 clusters
+ 0 = # of frozen angles
+
+comm_modify vel yes
+compute cTEMP_ATOM gATOMS temp
+compute cTEMP all temp/drude
+
+fix fDTDIR all drude/transform/direct
+fix fNPT gATOMS npt temp ${vTEMP} ${vTEMP} 100 iso ${vPRESS} ${vPRESS} 500
+fix fNPT gATOMS npt temp 300 ${vTEMP} 100 iso ${vPRESS} ${vPRESS} 500
+fix fNPT gATOMS npt temp 300 300 100 iso ${vPRESS} ${vPRESS} 500
+fix fNPT gATOMS npt temp 300 300 100 iso 1 ${vPRESS} 500
+fix fNPT gATOMS npt temp 300 300 100 iso 1 1 500
+fix_modify fNPT temp cTEMP_ATOM press thermo_press
+WARNING: Temperature for fix modify is not for group all (src/fix_nh.cpp:1404)
+fix fNVT gDRUDES nvt temp ${vTEMP_D} ${vTEMP_D} 100.0
+fix fNVT gDRUDES nvt temp 1 ${vTEMP_D} 100.0
+fix fNVT gDRUDES nvt temp 1 1 100.0
+fix fDTINV all drude/transform/inverse
+
+thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
+thermo 20
+
+timestep 0.5
+run 2000
+PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
+ G vector (1/distance) = 0.379738
+ grid = 30 30 30
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.0289979
+ estimated relative force accuracy = 8.73262e-05
+ using double precision FFTs
+ 3d grid and FFT values/proc = 17908 7200
+Rebuild special list taking Drude particles into account
+Old max number of 1-2 to 1-4 neighbors: 11
+New max number of 1-2 to 1-4 neighbors: 11 (+0)
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 10
+ ghost atom cutoff = 10
+ binsize = 5, bins = 6 6 6
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair lj/cut/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+ (2) pair thole, perpetual, skip from (1)
+ attributes: half, newton on
+ pair build: skip
+ stencil: none
+ bin: none
+Per MPI rank memory allocation (min/avg/max) = 15.7 | 15.72 | 15.75 Mbytes
+Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2]
+ 0 0 13868.828 2013.3852 270.28772 11855.443 3145.896 51.880809 0.00019113234 0 8481.5109 514734.14 -514557.98 170210.19 22094.109 381.62759 10.134301
+ 20 0.26940155 11385.283 5995.2608 804.83624 5390.0219 2039.7455 2312.5467 131.6964 0 1710.3725 514098.33 -514902.67 75869.034 22408.215 975.27381 406.07545
+ 40 0.56039548 9812.345 6009.1868 806.70574 3803.1582 1442.3552 1826.1503 275.19417 0 1288.22 513934.99 -514963.75 48672.13 22980.211 1057.0198 221.56388
+ 60 0.88414049 8857.8007 5779.5918 775.88366 3078.2089 1190.8886 1938.5954 328.68401 0 619.17987 513971 -514970.14 39706.347 23441.277 1050.8999 133.14459
+ 80 1.1696272 8115.6221 5997.8743 805.18709 2117.7478 901.83126 1587.5299 325.40736 0 288.22238 513957.46 -514942.7 37586.493 23835.221 1111.6406 89.055345
+ 100 1.4401748 7496.0571 5770.3042 774.63685 1725.7529 829.6173 1420.6409 325.39973 0 62.226624 514051.66 -514963.79 27290.384 24226.433 1080.2534 60.498679
+ 120 1.7223158 6986.3333 5396.8053 724.49634 1589.528 678.23214 1535.5139 325.88286 0 -9.8121501 514027.1 -514967.39 21714.378 24578.965 1016.2738 42.716172
+ 140 1.9845128 6548.697 5126.4765 688.20593 1422.2205 724.92774 1477.7367 315.11557 0 -99.615085 513960.65 -514956.6 19741.55 24878.09 969.48208 30.977306
+ 160 2.2419188 6130.9704 5000.2242 671.25714 1130.7463 703.21482 1302.0806 314.9338 0 -258.62211 514042.38 -514973.24 23045.181 25144.056 948.68855 23.022185
+ 180 2.4937162 5749.5572 4700.6896 631.046 1048.8675 674.90328 1301.3631 310.04329 0 -326.92492 514044.37 -514954.88 14218.696 25401.78 893.70987 17.322259
+ 200 2.7779307 5429.1755 4392.2849 589.64408 1036.8906 611.96667 1296.169 303.15487 0 -300.55349 514093.83 -514967.68 10827.18 25624.937 836.11247 13.764988
+ 220 3.0248075 5133.4101 4290.3608 575.96124 843.04929 572.47215 1261.7692 289.97559 0 -383.86544 514078.49 -514975.79 12503.299 25816.637 817.71346 11.104783
+ 240 3.2623236 4849.9512 4119.9045 553.07826 730.04673 553.72776 1263.639 278.92307 0 -487.89902 514091.57 -514969.91 10886.301 25998.932 785.78405 9.3606436
+ 260 3.4997547 4583.5434 3910.7331 524.99797 672.81028 541.41985 1175.0582 273.43967 0 -475.41047 514139.92 -514981.62 8078.6153 26172.119 746.49788 7.4648392
+ 280 3.7359712 4348.8096 3691.9428 495.62637 656.86681 598.77221 1148.0372 278.86509 0 -444.28193 514045.6 -514970.12 5115.867 26326.635 704.97778 6.478926
+ 300 3.9722769 4128.4892 3579.1998 480.49114 549.28936 583.98039 1089.487 267.65383 0 -457.0616 514043.78 -514978.55 8341.4601 26460.833 683.88483 5.2652305
+ 320 4.1924908 3913.3825 3456.6177 464.03505 456.76481 556.22097 1103.342 263.77912 0 -485.6864 514000.55 -514981.44 9109.6369 26597.284 660.68387 4.569117
+ 340 4.4220572 3712.2735 3258.0794 437.3822 454.19406 533.60886 1068.9435 271.82625 0 -454.64506 514002.17 -514967.71 7179.0608 26741.746 622.91875 3.8804079
+ 360 4.651022 3532.9576 3023.6802 405.91518 509.27748 522.48821 1104.2686 276.28277 0 -456.22485 514036.79 -514974.33 4545.2157 26882.126 578.2315 3.3025369
+ 380 4.8867376 3366.7464 2970.763 398.8113 395.98341 508.12225 1059.1562 257.91185 0 -499.7941 514032.85 -514962.26 5636.5327 27008.105 568.28964 2.8300765
+ 400 5.1070464 3204.509 2873.4151 385.74278 331.09386 543.77873 1018.7946 231.10847 0 -519.43554 514029.65 -514972.81 7243.9777 27130.53 549.73389 2.582555
+ 420 5.3353672 3050.3029 2775.7676 372.63405 274.53536 517.37318 953.14843 225.86866 0 -505.67104 514057.59 -514973.77 4018.2518 27257.578 531.12044 2.3356247
+ 440 5.5616498 2915.9614 2639.1925 354.29947 276.76893 507.07348 983.90798 236.07196 0 -534.7174 514060.31 -514975.87 1699.7058 27372.134 505.04911 2.0779123
+ 460 5.7944629 2787.2801 2609.7652 350.34899 177.51494 485.49336 933.65567 234.4359 0 -560.632 514070.07 -514985.51 3390.2812 27466.685 499.52306 1.8090438
+ 480 6.0186839 2662.2225 2514.1129 337.50812 148.10954 464.53577 928.19233 239.15956 0 -570.39024 514071.12 -514984.5 5075.4176 27556.806 481.25539 1.6478044
+ 500 6.2357466 2540.259 2432.8587 326.60011 107.40032 473.20958 888.84591 239.12382 0 -565.53821 514057.83 -514986.07 3129.6111 27653.186 465.74794 1.4863829
+ 520 6.462676 2431.9888 2374.7256 318.79601 57.263157 460.05319 838.76524 228.73041 0 -579.04849 514094.39 -514985.63 462.28097 27743.092 454.65004 1.3782188
+ 540 6.6893921 2328.6141 2274.6316 305.35885 53.982526 473.12143 875.45686 220.60764 0 -604.15443 514076.11 -514987.16 2622.3509 27815.745 435.4755 1.3461673
+ 560 6.915879 2228.4408 2278.108 305.82554 -49.667226 455.45527 820.9654 214.46985 0 -604.66926 514053.07 -514988.96 3774.7446 27887.17 436.23196 1.1361161
+ 580 7.129838 2134.2136 2127.7972 285.64701 6.4164029 480.53569 836.9992 218.2561 0 -563.43996 514020.11 -514986.04 1347.8991 27963.805 407.42665 1.1136548
+ 600 7.3513916 2048.334 2102.8555 282.2987 -54.521528 486.17968 795.85755 224.19382 0 -574.58522 514004 -514990.17 -100.56264 28031.415 402.67851 1.0360672
+ 620 7.571908 1967.2653 2050.2743 275.23991 -83.008964 477.31341 785.52964 222.26773 0 -570.58461 513998.54 -514996.08 1809.6139 28084.448 392.60377 1.023916
+ 640 7.822695 1887.8873 1984.0468 266.34918 -96.159502 482.78324 800.4011 220.19183 0 -557.48586 513952.64 -514994.69 3804.7387 28138.319 379.94969 0.92618308
+ 660 8.0473323 1812.5849 1960.7275 263.21866 -148.14251 497.48053 750.6579 215.15723 0 -556.35642 513938.64 -514993.72 1173.0782 28202.964 375.50053 0.87666213
+ 680 8.2574785 1744.229 1912.3049 256.71816 -168.07594 497.12359 725.28373 210.75068 0 -554.76517 513943.75 -514990.22 81.483029 28262.329 366.2483 0.80553356
+ 700 8.4756997 1677.5494 1912.8562 256.79217 -235.30682 490.36725 720.72028 204.81842 0 -570.32326 513908.12 -514989.01 2139.1574 28311.757 366.37944 0.74614771
+ 720 8.6941352 1611.7137 1859.3792 249.61312 -247.66551 499.4419 727.86911 195.529 0 -552.65432 513871.24 -514989.09 3009.9813 28365.384 356.12774 0.74621707
+ 740 8.9091365 1549.6852 1790.3521 240.34656 -240.66693 496.25202 737.75393 180.00372 0 -548.11093 513879.92 -514986.49 718.57423 28427.108 342.91382 0.70248974
+ 760 9.1269078 1492.9984 1801.2402 241.80823 -308.24181 502.49565 708.38773 172.24112 0 -560.93884 513860.87 -514991.3 -859.1512 28481.473 345.01608 0.66749339
+ 780 9.3445795 1436.924 1823.9645 244.85885 -387.04046 509.26901 663.94064 171.61073 0 -556.48262 513815.66 -514991.04 1168.7425 28521.446 349.36333 0.68859382
+ 800 9.5536196 1382.5971 1737.4248 233.2413 -354.82766 513.0037 695.57852 172.42075 0 -552.28635 513804.68 -514988.22 1805.0199 28561.249 332.78401 0.66398258
+ 820 9.778646 1332.0198 1689.275 226.77742 -357.25518 509.51804 686.84757 172.57573 0 -548.44337 513812.21 -514989.96 -66.330382 28604.787 323.58493 0.59085762
+ 840 9.9888568 1285.6245 1683.5728 226.01192 -397.9483 507.59294 662.89974 169.37203 0 -553.69839 513804.35 -514988.47 -621.21477 28640.472 322.48931 0.59668678
+ 860 10.20852 1240.0357 1703.7808 228.72476 -463.74517 497.12172 658.78743 169.54895 0 -569.53018 513767.79 -514987.46 792.62408 28666.425 326.36236 0.5987066
+ 880 10.41846 1195.4711 1670.1197 224.2059 -474.64858 499.64663 651.5165 170.02534 0 -554.71869 513740.96 -514982.08 1233.144 28693.074 319.91853 0.57749627
+ 900 10.636871 1153.5523 1643.4571 220.62657 -489.90477 500.29822 640.14056 177.40242 0 -558.06881 513735.19 -514984.87 -525.65607 28722.392 314.8151 0.5591483
+ 920 10.892932 1114.609 1618.9439 217.33579 -504.33488 511.75888 633.60856 175.1138 0 -554.17472 513720.72 -514991.36 -1519.4599 28743.136 310.10438 0.58594249
+ 940 11.111583 1076.5388 1629.6394 218.77161 -553.10061 510.90787 619.76339 167.7895 0 -557.43647 513695.72 -514989.85 296.67789 28751.217 312.16803 0.5549268
+ 960 11.321271 1040.3467 1609.1144 216.01622 -568.76774 511.14781 602.93181 166.00661 0 -548.6701 513692.97 -514993.16 742.31157 28759.398 308.22272 0.57970476
+ 980 11.542122 1006.0767 1560.5644 209.4986 -554.48764 516.02585 629.21936 171.81429 0 -544.97384 513663.64 -514990.21 -1243.6779 28769.841 298.93237 0.54048524
+ 1000 11.766886 974.24702 1558.0041 209.15489 -583.75705 506.64122 601.93463 165.12035 0 -553.064 513688.11 -514992.5 -1282.0718 28770.754 298.4357 0.55413455
+ 1020 11.970261 943.47512 1567.4558 210.42375 -623.98071 507.76272 618.07613 152.14193 0 -569.64333 513661.22 -514993.54 -185.99703 28762.511 300.24196 0.56735077
+ 1040 12.182541 913.49183 1599.9518 214.78618 -686.45996 487.4406 574.26298 153.41685 0 -593.34617 513684.82 -514993.05 479.3652 28754.257 306.47736 0.55370848
+ 1060 12.385323 884.5384 1558.1791 209.17839 -673.64068 500.22922 593.70741 157.65505 0 -604.58403 513672.33 -514992.98 -2207.1147 28748.016 298.45318 0.59162923
+ 1080 12.597323 857.28841 1538.9194 206.59286 -681.63097 503.67593 574.77226 165.12151 0 -584.10752 513643 -514984.09 -1836.8716 28728.353 294.7583 0.59804385
+ 1100 12.806903 832.2002 1479.2217 198.57873 -647.02154 514.11416 608.92484 165.24735 0 -569.63674 513616.86 -514982.53 -27.131764 28698.73 283.30662 0.61552981
+ 1120 13.021407 809.16206 1516.8721 203.63312 -707.71008 513.30089 567.99641 169.86685 0 -560.80062 513584.24 -514982.32 -372.41029 28671.488 290.52701 0.60920306
+ 1140 13.226424 787.50897 1484.3443 199.26641 -696.83535 526.29673 582.76992 167.79235 0 -550.76364 513559.47 -514982.41 -1728.2731 28644.54 284.27985 0.6360204
+ 1160 13.439471 767.42267 1497.5383 201.03765 -730.11567 515.96405 580.5165 159.12444 0 -534.97892 513529.33 -514980.08 -1872.3497 28608.958 286.79856 0.66079274
+ 1180 13.643181 750.19166 1492.1028 200.30795 -741.9111 532.36765 570.69633 154.43336 0 -512.25199 513492.9 -514980.06 926.80786 28566.842 285.72289 0.73932156
+ 1200 13.878355 735.34196 1504.4584 201.96663 -769.11641 536.29872 594.4765 155.773 0 -514.98695 513442.46 -514983.13 34.590808 28534.508 288.09313 0.73549598
+ 1220 14.095265 720.75191 1495.8784 200.81481 -775.12649 558.18322 561.11868 159.16072 0 -503.00794 513434.4 -514984.98 -986.83251 28506.707 286.44694 0.73874965
+ 1240 14.302587 707.62702 1486.8261 199.59958 -779.19911 564.76327 574.98748 160.18253 0 -467.67421 513371.66 -514983.12 38.339148 28476.761 284.68236 0.80695809
+ 1260 14.5169 696.93229 1495.1997 200.7237 -798.26742 576.84276 565.66929 154.59183 0 -456.04034 513344.28 -514983.61 859.97875 28450.881 286.26551 0.85851389
+ 1280 14.723275 687.92791 1485.1331 199.3723 -797.20519 581.04737 593.2454 150.87332 0 -447.80111 513310.98 -514985.55 747.71864 28434.188 284.33268 0.86557314
+ 1300 14.940926 680.08292 1479.193 198.57487 -799.11011 585.53803 589.87487 148.01029 0 -422.72639 513283.11 -514982.92 -525.51472 28424.13 283.16208 0.93995449
+ 1320 15.146466 673.56377 1476.0598 198.15425 -802.496 572.76673 595.29767 147.53133 0 -424.76316 513287.72 -514981.04 109.20091 28412.937 282.56994 0.92008603
+ 1340 15.360807 668.74056 1484.8781 199.33807 -816.13759 582.36447 588.33732 153.88508 0 -434.18175 513270.79 -514977.34 733.42094 28403.872 284.22277 1.0080038
+ 1360 15.565801 665.56738 1519.4405 203.97791 -853.8731 575.96075 554.2097 159.14168 0 -458.4083 513293.33 -514978.1 423.26533 28400.693 290.82823 1.0551985
+ 1380 15.785992 663.88904 1467.7833 197.04317 -803.89424 578.34934 592.76078 156.17583 0 -458.96296 513308.25 -514980.47 -202.88792 28400.724 280.90163 1.1107077
+ 1400 16.000381 663.53838 1516.5314 203.58738 -852.99304 571.11885 580.68736 146.25518 0 -462.81788 513294.24 -514982.47 -449.44011 28399.391 290.22677 1.1573629
+ 1420 16.208723 664.23926 1499.3076 201.27517 -835.06836 566.43752 603.59629 148.52977 0 -471.69399 513300.52 -514982.46 261.17724 28395.582 286.90991 1.1923832
+ 1440 16.424351 665.87924 1504.925 202.02927 -839.04575 568.21243 588.179 157.65461 0 -462.88044 513294.99 -514985.2 684.75502 28394.09 287.99547 1.1721041
+ 1460 16.630685 668.71536 1501.3751 201.55271 -832.6597 581.26842 579.88403 157.98256 0 -456.9524 513291.74 -514986.58 -272.14551 28396.923 287.26686 1.284286
+ 1480 16.851607 672.94191 1510.1794 202.73465 -837.23749 577.53887 567.63332 162.86706 0 -467.21952 513308.9 -514986.95 -937.06962 28397.511 288.94723 1.3016431
+ 1500 17.060401 678.34496 1516.5383 203.58831 -838.19335 568.9071 592.24094 169.15958 0 -495.91214 513315.52 -514988.11 85.894805 28392.343 290.14127 1.359925
+ 1520 17.280722 684.91448 1526.955 204.9867 -842.04054 557.53201 581.42008 168.46993 0 -496.76555 513336.83 -514989.52 513.1704 28387.948 292.13159 1.3753055
+ 1540 17.489951 692.4859 1536.0578 206.20871 -843.5719 552.11665 584.87851 156.09211 0 -473.22273 513327.75 -514991.18 -267.31574 28386.929 293.85398 1.4281354
+ 1560 17.713041 700.59595 1541.593 206.95178 -840.99701 551.44763 612.32187 152.35924 0 -499.17884 513335.07 -514993.01 -882.17955 28383.721 294.92477 1.4055318
+ 1580 17.929113 708.77379 1550.3407 208.12612 -841.56691 556.60852 582.39053 162.12325 0 -515.10224 513365.77 -514993.35 322.32831 28375.626 296.59534 1.4204419
+ 1600 18.144745 717.39964 1559.9665 209.41835 -842.56689 549.07216 592.74611 171.9088 0 -494.99998 513331.85 -514993.14 267.08424 28369.799 298.42556 1.4556193
+ 1620 18.363554 726.25369 1544.67 207.36486 -818.41631 564.24547 620.11593 171.47239 0 -481.42668 513299.67 -514992.5 -929.2129 28365.483 295.50817 1.4206365
+ 1640 18.578192 735.20307 1599.669 214.74822 -864.46597 559.44554 584.31101 166.36248 0 -485.25281 513300.68 -514990.01 -400.32794 28355.927 306.03975 1.4483397
+ 1660 18.788682 744.13508 1567.4804 210.42705 -823.34534 567.22939 620.98009 160.76689 0 -485.86239 513302.82 -514989.28 275.23727 28344.229 299.86144 1.466234
+ 1680 19.002967 752.73626 1613.0757 216.548 -860.33939 567.6576 617.82475 157.94412 0 -474.89518 513259.71 -514988.58 145.60417 28335.257 308.62904 1.4035192
+ 1700 19.208987 760.45858 1575.0294 211.44047 -814.57086 588.97206 634.68664 166.27782 0 -441.79702 513226.22 -514988.93 -455.69419 28327.746 301.33081 1.4144311
+ 1720 19.424031 767.76378 1634.9553 219.48525 -867.19156 594.28118 613.97792 169.57851 0 -435.89528 513178.39 -514987.52 624.6147 28318.833 312.83371 1.3795127
+ 1740 19.630425 774.0707 1607.3304 215.77673 -833.25975 612.27366 635.89702 170.90768 0 -425.06946 513156.42 -514983.69 1245.2476 28314.962 307.54418 1.3649994
+ 1760 19.88556 778.94063 1606.5499 215.67195 -827.60929 602.10334 636.54708 169.93908 0 -409.46967 513160.13 -514986.86 900.23197 28320.117 307.40099 1.3499664
+ 1780 20.156405 783.13015 1582.8925 212.49605 -799.76233 635.8022 637.81662 173.60641 0 -395.27083 513136.4 -514988.12 303.67422 28331.437 302.86049 1.3623691
+ 1800 20.394003 786.8472 1629.8795 218.80383 -843.03226 626.87797 613.50519 171.66383 0 -388.22631 513124.5 -514991.35 452.45767 28344.488 311.88054 1.3331104
+ 1820 20.604631 789.49317 1623.8201 217.99039 -834.32693 632.3375 629.50791 165.54164 0 -402.81199 513130.95 -514989.85 1435.9558 28360.845 310.74273 1.2776203
+ 1840 20.882926 790.84026 1595.8459 214.23498 -805.0056 593.44998 654.04584 168.32988 0 -408.05005 513177.2 -514989.98 869.17595 28385.701 305.40649 1.2158021
+ 1860 21.104003 791.82787 1587.2175 213.07667 -795.38968 618.69585 660.77302 168.60246 0 -408.77525 513157.18 -514991.87 14.63364 28414.975 303.75155 1.217843
+ 1880 21.318712 792.39264 1628.8097 218.66022 -836.41704 590.23683 653.83304 177.71688 0 -432.28625 513162.12 -514988.04 -17.001449 28442.457 311.75357 1.1508692
+ 1900 21.52406 792.00166 1611.7686 216.37254 -819.76695 604.55866 613.59005 183.84763 0 -425.02508 513192.41 -514989.15 1501.7473 28469.05 308.49923 1.1217532
+ 1920 21.740008 789.87504 1640.0559 220.16997 -850.18086 603.67271 634.84308 183.31253 0 -426.75252 513142.08 -514987.34 889.51113 28503.487 313.92438 1.1161317
+ 1940 21.949681 787.46267 1570.9429 210.89187 -783.48022 605.27114 651.32573 181.65051 0 -435.56723 513206.5 -514992.66 -1213.4071 28540.767 300.71188 1.0306517
+ 1960 22.16336 784.79852 1591.8755 213.70197 -807.07695 594.43439 669.69922 174.81078 0 -440.94269 513185.58 -514990.66 -9.1610879 28568.421 304.73308 1.0111234
+ 1980 22.368034 780.57674 1632.8138 219.19775 -852.23704 605.41038 630.06225 169.19473 0 -441.49651 513181.33 -514996.74 1265.2908 28593.818 312.59942 0.96826781
+ 2000 22.581326 775.20404 1636.2577 219.66008 -861.05366 609.0993 612.37884 163.97498 0 -448.27188 513197.01 -514995.24 -167.85231 28624.885 313.26825 0.94815628
+Loop time of 22.5814 on 4 procs for 2000 steps with 3000 atoms
+
+Performance: 3.826 ns/day, 6.273 hours/ns, 88.568 timesteps/s
+97.4% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 10.479 | 10.867 | 11.348 | 9.5 | 48.12
+Bond | 0.47013 | 0.48392 | 0.50035 | 1.7 | 2.14
+Kspace | 4.4559 | 4.9538 | 5.3493 | 14.5 | 21.94
+Neigh | 0.65502 | 0.65523 | 0.65539 | 0.0 | 2.90
+Comm | 0.47358 | 0.47448 | 0.47606 | 0.1 | 2.10
+Output | 0.0062618 | 0.0089129 | 0.014062 | 3.2 | 0.04
+Modify | 5.0877 | 5.0948 | 5.1016 | 0.3 | 22.56
+Other | | 0.04382 | | | 0.19
+
+Nlocal: 750 ave 769 max 722 min
+Histogram: 1 0 0 0 0 1 0 0 1 1
+Nghost: 5829.25 ave 5873 max 5791 min
+Histogram: 1 0 1 0 0 0 1 0 0 1
+Neighs: 164687 ave 168810 max 157995 min
+Histogram: 1 0 0 0 0 0 1 0 1 1
+
+Total # of neighbors = 658749
+Ave neighs/atom = 219.583
+Ave special neighs/atom = 10.5
+Neighbor list builds = 65
+Dangerous builds = 0
+Total wall time: 0:00:22
diff --git a/examples/USER/drude/ethanol/log.ethanol.lang.8Jul15.linux.1 b/examples/USER/drude/ethanol/log.ethanol.lang.8Jul15.linux.1
deleted file mode 100644
index 5509458f14..0000000000
--- a/examples/USER/drude/ethanol/log.ethanol.lang.8Jul15.linux.1
+++ /dev/null
@@ -1,254 +0,0 @@
-LAMMPS (8 Jul 2015)
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-special_bonds lj/coul 0.0 0.0 0.5
-
-pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
-kspace_style pppm 1.0e-4
-
-comm_modify vel yes
-read_data data.ethanol
- orthogonal box = (-14.0138 -14.0278 -14.0189) to (14.0169 14.0177 14.0857)
- 1 by 1 by 1 MPI processor grid
- reading atoms ...
- 3000 atoms
- scanning bonds ...
- 5 = max bonds/atom
- scanning angles ...
- 6 = max angles/atom
- scanning dihedrals ...
- 9 = max dihedrals/atom
- reading bonds ...
- 2750 bonds
- reading angles ...
- 3250 angles
- reading dihedrals ...
- 3000 dihedrals
- 5 = max # of 1-2 neighbors
- 6 = max # of 1-3 neighbors
- 10 = max # of 1-4 neighbors
- 11 = max # of special neighbors
-
-pair_coeff 1 1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
-pair_coeff 1 2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
-pair_coeff 1 3 lj/cut/coul/long 0.044496 2.958040 # C3H H
-pair_coeff 1 4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
-pair_coeff 1 5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
-pair_coeff 2 2 lj/cut/coul/long 0.065997 3.500000 # CTO CTO
-pair_coeff 2 3 lj/cut/coul/long 0.044496 2.958040 # CTO H
-pair_coeff 2 4 lj/cut/coul/long 0.105921 3.304542 # CTO OH
-pair_coeff 2 5 lj/cut/coul/long 0.000000 0.000000 # CTO HO
-pair_coeff 3 3 lj/cut/coul/long 0.029999 2.500000 # H H
-pair_coeff 3 4 lj/cut/coul/long 0.071413 2.792848 # H OH
-pair_coeff 3 5 lj/cut/coul/long 0.000000 0.000000 # H HO
-pair_coeff 4 4 lj/cut/coul/long 0.169996 3.120000 # OH OH
-pair_coeff 4 5 lj/cut/coul/long 0.000000 0.000000 # OH HO
-pair_coeff 5 5 lj/cut/coul/long 0.000000 0.000000 # HO HO
-pair_coeff * 6*8 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
-pair_coeff 1 1 thole 2.051000
-pair_coeff 1 2 thole 1.580265
-pair_coeff 1 4 thole 1.416087
-pair_coeff 1 6 thole 2.051000
-pair_coeff 1 7 thole 1.580265
-pair_coeff 1 8 thole 1.416087
-pair_coeff 2 2 thole 1.217570
-pair_coeff 2 4 thole 1.091074
-pair_coeff 2 6 thole 1.580265
-pair_coeff 2 7 thole 1.217570
-pair_coeff 2 8 thole 1.091074
-pair_coeff 4 4 thole 0.977720
-pair_coeff 4 6 thole 1.416087
-pair_coeff 4 7 thole 1.091074
-pair_coeff 4 8 thole 0.977720
-pair_coeff 6 6 thole 2.051000
-pair_coeff 6 7 thole 1.580265
-pair_coeff 6 8 thole 1.416087
-pair_coeff 7 7 thole 1.217570
-pair_coeff 7 8 thole 1.091074
-pair_coeff 8 8 thole 0.977720
-
-group gETHANOL molecule 1:250
-3000 atoms in group gETHANOL
-group gATOMS type 1 2 3 4 5
-2250 atoms in group gATOMS
-group gDRUDES type 6 7 8
-750 atoms in group gDRUDES
-
-neighbor 2.0 bin
-
-variable vTEMP equal 300.0
-variable vTEMP_D equal 1.0
-variable vPRESS equal 1.0
-
-velocity gATOMS create ${vTEMP} 12345
-velocity gATOMS create 300 12345
-velocity gDRUDES create ${vTEMP_D} 12345
-velocity gDRUDES create 1 12345
-
-fix fDRUDE all drude C C N C N D D D
-
-fix fSHAKE gATOMS shake 0.0001 20 0 b 2 3 5
- 250 = # of size 2 clusters
- 250 = # of size 3 clusters
- 250 = # of size 4 clusters
- 0 = # of frozen angles
-
-fix fLANG all langevin/drude ${vTEMP} 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
-fix fLANG all langevin/drude 300 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
-fix fLANG all langevin/drude 300 100.0 200611 1 20.0 260514 zero yes
-fix fNPH all nph iso ${vPRESS} ${vPRESS} 500.0
-fix fNPH all nph iso 1 ${vPRESS} 500.0
-fix fNPH all nph iso 1 1 500.0
-
-compute cTEMP all temp/drude
-
-thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
-thermo 20
-
-timestep 0.5
-run 2000
-PPPM initialization ...
- G vector (1/distance) = 0.379738
- grid = 30 30 30
- stencil order = 5
- estimated absolute RMS force accuracy = 0.0289979
- estimated relative force accuracy = 8.73262e-05
- using double precision FFTs
- 3d grid and FFT values/proc = 50653 27000
-Rebuild special list taking Drude particles into account
-Old max number of 1-2 to 1-4 neighbors: 11
-New max number of 1-2 to 1-4 neighbors: 11 (+0)
-Neighbor list info ...
- 2 neighbor list requests
- update every 1 steps, delay 10 steps, check yes
- master list distance cutoff = 10
-Memory usage per processor = 17.0416 Mbytes
-Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume cTEMP[1] cTEMP[2]
- 0 0 13868.828 2013.3852 270.28772 11855.443 3145.896 51.880809 0.00019113234 0 8481.5109 514734.14 -514557.98 170217.61 22094.109 381.62759 10.134301
- 20 1.385576 10970.012 5646.6301 758.03417 5323.3819 2059.5936 2216.9884 125.92554 0 1728.6053 514096.92 -514904.65 75436.064 22442.45 899.51659 426.89782
- 40 2.8551838 8946.3004 5328.0205 715.26229 3618.2799 1462.1369 1696.2859 256.70292 0 1227.1291 513938.28 -514962.25 46638.926 23048.183 913.15135 252.56746
- 60 4.256644 7510.9138 4723.1153 634.05655 2787.7985 1200.8153 1745.4103 301.30777 0 557.91727 513950.17 -514967.82 37797.472 23517.111 840.69781 151.04819
- 80 5.6700039 6349.0396 4602.1226 617.81383 1746.917 881.77472 1380.8268 300.54011 0 204.13917 513929.54 -514949.9 33853.354 23924.249 841.20585 95.742025
- 100 7.1165569 5485.3222 4144.7402 556.41234 1340.582 784.84009 1301.8671 289.61557 0 -77.062714 514016.28 -514974.95 23857.465 24318.637 768.91722 59.825738
- 120 8.510273 4862.0053 3777.3363 507.09006 1084.669 621.87069 1297.2363 283.15963 0 -165.00092 514030.24 -514982.84 17467.301 24661.1 708.90876 35.503627
- 140 9.89271 4340.9652 3447.5936 462.82361 893.3716 643.1449 1248.6314 275.36087 0 -264.51028 513962.87 -514972.13 14982.178 24941.74 650.92753 23.297372
- 160 11.266981 3926.9368 3280.8104 440.43373 646.12637 590.77624 1125.7232 275.3221 0 -402.26335 514039.99 -514983.43 17555.529 25182.215 623.03896 13.767615
- 180 12.636709 3510.3411 3034.5182 407.37013 475.82289 580.88726 1065.7063 271.62555 0 -478.17514 514008.07 -514972.29 9901.7384 25408.806 577.95511 8.7953435
- 200 13.951961 3233.2057 2804.8754 376.54165 428.33026 560.57334 1096.7788 268.56938 0 -524.79217 514009.74 -514982.54 8543.4492 25602.16 535.31334 5.5723047
- 220 15.315 3020.0557 2679.3857 359.69523 340.66996 534.37676 1086.1078 252.72365 0 -554.44877 514000.87 -514978.96 7630.6161 25763.835 511.8744 4.1309201
- 240 16.66608 2817.6362 2557.8968 343.3859 259.73947 533.53125 1096.7513 235.23483 0 -594.78212 513968.14 -514979.14 6067.9397 25911.192 489.07601 2.9844639
- 260 18.020921 2631.1316 2460.4934 330.30994 170.63824 520.23801 1043.849 228.55335 0 -637.15729 514004.04 -514988.88 5635.1903 26047.493 470.67196 2.358136
- 280 19.327414 2462.7215 2379.403 319.42393 83.318543 525.36331 972.01762 226.26993 0 -624.36335 513966.76 -514982.73 4763.2439 26167.845 455.32938 1.8853017
- 300 20.664073 2314.007 2233.3945 299.82295 80.612529 521.07514 985.58156 216.6623 0 -622.92535 513969.51 -514989.29 3501.9257 26271.903 427.41388 1.7110326
- 320 21.998284 2171.6005 2216.0458 297.49398 -44.445373 513.1225 926.87268 206.39293 0 -647.39127 513946.45 -514989.89 3556.0249 26368.557 424.16134 1.5401544
- 340 23.295565 2048.7645 2103.0412 282.32362 -54.276671 517.24017 972.17593 198.86832 0 -648.49462 513890.61 -514984.68 3723.4258 26461.822 402.56097 1.3933654
- 360 24.639426 1940.255 2045.2119 274.5603 -104.95688 499.1817 932.32957 187.5616 0 -652.16846 513915.39 -514987.25 2301.433 26551.361 391.50737 1.3177372
- 380 25.919177 1826.4337 1933.9251 259.62057 -107.49138 518.5733 919.38362 182.08763 0 -651.72644 513909.35 -514985.16 2618.7931 26632.025 370.16974 1.3263382
- 400 27.23436 1760.0079 1974.3468 265.04699 -214.33884 494.88766 905.27809 184.94874 0 -673.15814 513861.2 -514987.5 2096.731 26707.742 377.93896 1.2790015
- 420 28.50932 1674.2459 1875.0429 251.7159 -200.79701 494.32791 919.1307 191.42967 0 -660.09631 513843.82 -514989.41 358.06627 26778.924 358.8831 1.3234648
- 440 29.823068 1636.3668 1886.8736 253.30412 -250.50682 501.37304 885.96911 179.94725 0 -646.55634 513813.44 -514984.68 465.97294 26842.197 361.1633 1.2949713
- 460 31.092765 1593.0934 1860.7484 249.79693 -267.65503 491.39115 906.9344 174.33035 0 -666.38274 513814.92 -514988.85 126.16052 26894.743 356.1632 1.2759204
- 480 32.406062 1505.0407 1837.1657 246.63106 -332.12503 509.85902 860.16645 173.43061 0 -651.2259 513765.85 -514990.2 1646.3283 26939.521 351.6473 1.2643358
- 500 33.677199 1442.2558 1798.394 241.42613 -356.13819 522.53768 861.77071 168.42903 0 -655.02572 513738.55 -514992.4 1526.9168 26984.71 344.22043 1.2508825
- 520 34.98888 1429.2148 1796.9298 241.22958 -367.71495 524.55666 871.69773 162.68814 0 -664.81406 513731.94 -514993.79 -680.86121 27027.519 343.9346 1.2628675
- 540 36.290854 1386.5466 1788.8853 240.14964 -402.33868 549.35219 874.93475 154.34652 0 -656.82759 513667.79 -514991.93 -112.10182 27063.585 342.37563 1.3021222
- 560 37.52542 1344.4167 1829.4102 245.58992 -484.99349 543.86102 827.43025 144.96524 0 -643.51447 513638.79 -514996.53 701.10406 27094.487 350.14354 1.3040182
- 580 38.796225 1286.7629 1718.567 230.70973 -431.80414 561.04865 874.04358 152.41827 0 -615.40981 513590.72 -514994.62 826.08615 27125.818 328.91939 1.2462575
- 600 40.032106 1275.3861 1701.9169 228.47454 -426.53082 558.07219 895.26591 163.23964 0 -608.79386 513561.43 -514995.74 284.53547 27152.441 325.68878 1.3366627
- 620 41.297358 1273.8918 1712.1906 229.85372 -438.29876 558.54787 859.08268 175.40704 0 -603.76978 513568.36 -514995.92 -799.98388 27171.09 327.70761 1.2215062
- 640 42.526453 1217.1518 1736.1072 233.06442 -518.95534 572.52862 823.16123 163.5653 0 -606.82177 513521.07 -514992.46 -528.59646 27187.499 332.28172 1.2466277
- 660 43.751388 1139.8934 1675.8281 224.97222 -535.93471 572.5104 829.99341 152.69698 0 -620.77477 513527.1 -514997.46 127.63393 27203.689 320.71564 1.270961
- 680 44.951294 1132.7801 1684.9691 226.19937 -552.18903 579.17897 824.9868 153.95243 0 -613.89121 513497.59 -514994 -375.69988 27217.538 322.46995 1.266406
- 700 46.114508 1123.7259 1689.7673 226.8435 -566.04141 579.34852 817.35591 160.76324 0 -604.95952 513473.67 -514992.22 539.9968 27228.562 323.38291 1.2824201
- 720 47.311101 1109.2452 1679.3944 225.45099 -570.14919 580.49864 815.37954 166.39557 0 -599.53737 513460.9 -514993.78 1379.628 27240.51 321.38269 1.3097525
- 740 48.482072 1103.9038 1664.1003 223.39782 -560.19651 598.28549 826.45607 162.40108 0 -577.67737 513419.55 -514989.21 -688.06905 27252.803 318.47888 1.2441535
- 760 49.66032 1069.6322 1656.8299 222.42181 -587.19776 602.32252 832.89566 153.82032 0 -575.90234 513395.07 -514995.41 40.843646 27264.248 317.07409 1.2699292
- 780 50.861186 1034.9853 1655.3151 222.21845 -620.3298 585.98097 809.14501 152.10567 0 -574.09092 513399.41 -514992.88 -542.13898 27275.872 316.80217 1.2268067
- 800 52.028532 1040.3169 1665.5678 223.59483 -625.25085 605.03042 803.57295 148.68705 0 -581.69335 513396.32 -514997.16 535.8591 27285.478 318.74392 1.2821524
- 820 53.219595 1058.9481 1736.3976 233.1034 -677.4495 598.69968 784.98413 145.24433 0 -598.32684 513390.35 -514998.4 661.30446 27295.669 332.34879 1.2200226
- 840 54.41621 1045.3784 1676.8277 225.10642 -631.4493 612.87881 813.63091 148.70121 0 -579.94856 513372.94 -514999.65 -709.36037 27305.36 320.91078 1.2627849
- 860 55.601647 1020.7309 1672.697 224.55189 -651.96607 601.90752 814.84165 150.80576 0 -580.50172 513365.58 -515004.6 -495.61008 27311.4 320.12878 1.239739
- 880 56.769503 989.87899 1623.5853 217.95888 -633.70636 614.6379 850.57766 146.023 0 -574.97001 513330.69 -515000.67 642.87966 27315.764 310.68993 1.2958041
- 900 57.983504 951.29928 1656.7713 222.41394 -705.47199 612.66694 803.70933 146.11306 0 -578.97014 513313.84 -515002.83 -24.66438 27323.702 317.06441 1.2662666
- 920 59.146542 990.23712 1682.9256 225.92504 -692.68849 625.49291 805.11902 145.39781 0 -566.50947 513298.1 -515000.28 -197.4677 27331.656 322.09842 1.2192545
- 940 60.311439 975.32007 1655.1496 222.19623 -679.82952 644.56888 830.44185 142.39994 0 -571.05582 513274.28 -515000.46 -57.36251 27336.591 316.75027 1.2738836
- 960 61.537265 970.70957 1646.9748 221.0988 -676.26523 621.55653 860.81553 137.50196 0 -570.35847 513277.66 -515003.44 356.66027 27339.657 315.18748 1.2637636
- 980 62.841358 922.60821 1622.7907 217.8522 -700.18247 618.71597 851.23286 133.07652 0 -567.79027 513264.96 -515000.37 5.1281321 27344.467 310.55109 1.2643077
- 1000 64.061049 903.52078 1692.943 227.26982 -789.4222 615.63909 786.17473 136.0751 0 -548.92889 513225.82 -515004.21 -1215.8274 27349.08 323.99743 1.2690479
- 1020 65.198298 880.82937 1611.9406 216.39562 -731.11119 641.95133 825.78985 138.47494 0 -548.19881 513212.76 -515001.89 -120.47994 27348.478 308.46852 1.2703282
- 1040 66.338573 859.35882 1637.2347 219.79124 -777.87584 642.91383 781.96671 129.07882 0 -535.68978 513205.22 -515001.36 -128.41699 27349.25 313.3121 1.2828435
- 1060 67.506762 843.6634 1588.9732 213.31236 -745.30982 645.93104 848.24527 128.71177 0 -531.00457 513167.02 -515004.21 111.3449 27352.063 304.04699 1.3138151
- 1080 68.625545 819.34273 1604.5527 215.40383 -785.20997 653.64454 797.74835 132.82208 0 -520.03981 513152.36 -515001.74 -705.09278 27353.042 307.03668 1.306641
- 1100 69.741567 799.10089 1574.7957 211.40909 -775.69478 654.13763 825.37479 142.68152 0 -514.52184 513120.3 -515003.67 1350.915 27353.287 301.3473 1.2713755
- 1120 70.887971 807.77511 1606.5291 215.66916 -798.75403 677.02 802.76738 138.71115 0 -519.19695 513103.61 -515001.67 551.01047 27358.309 307.4238 1.2874498
- 1140 72.009922 822.40019 1605.593 215.54349 -783.19283 664.08656 825.14971 139.5036 0 -525.0726 513119.2 -515006.06 -1500.6927 27365.732 307.25006 1.2741015
- 1160 73.11993 799.60355 1627.1824 218.44176 -827.57881 660.53797 810.61642 135.99659 0 -549.15929 513120.99 -515006.56 -463.83247 27365.87 311.39885 1.2506312
- 1180 74.237157 808.71869 1627.4862 218.48255 -818.76747 671.07453 814.08104 132.68184 0 -536.0374 513101.27 -515001.83 -1497.9686 27360.344 311.48219 1.1920705
- 1200 75.389495 800.76402 1602.0973 215.0742 -801.33325 661.27319 818.56681 137.56688 0 -528.29009 513116.11 -515006.56 727.09082 27352.249 306.62538 1.1680129
- 1220 76.512266 786.90424 1625.6159 218.23148 -838.7117 654.42667 808.06282 144.23638 0 -544.37793 513103.11 -515004.17 -1016.333 27347.251 311.10383 1.2383451
- 1240 77.618425 784.43915 1618.0202 217.21178 -833.58101 652.75565 810.84854 144.21786 0 -538.55907 513104.01 -515006.86 -1688.0609 27338.945 309.66351 1.2014646
- 1260 78.767789 792.64493 1616.6996 217.03449 -824.05464 659.33158 832.96211 136.95679 0 -535.25333 513087.8 -515005.85 -240.86746 27324.585 309.38787 1.2538953
- 1280 79.890153 772.02964 1579.0067 211.9744 -806.97707 680.62465 825.10068 128.65485 0 -522.39638 513085.1 -515004.06 1026.3484 27308.077 302.15133 1.2789362
- 1300 81.045542 794.71268 1640.9493 220.28991 -846.23661 653.48559 809.8286 126.57126 0 -529.35975 513101 -515007.77 -222.24259 27295.577 314.02093 1.2904787
- 1320 82.165808 784.00371 1619.7825 217.44836 -835.77876 666.10367 843.1839 129.04786 0 -537.48412 513064.75 -515001.38 -904.29245 27284.448 309.98624 1.2367093
- 1340 83.287128 768.52183 1621.7783 217.71629 -853.25649 658.65554 797.98287 135.92558 0 -517.31157 513072.35 -515000.86 556.43774 27269.699 310.3284 1.3310985
- 1360 84.450531 750.55548 1561.8653 209.67325 -811.30983 659.33682 849.22159 146.12076 0 -514.99584 513050.84 -515001.83 156.64838 27254.169 298.83628 1.3466087
- 1380 85.572197 744.55824 1600.9118 214.91506 -856.35357 669.28688 822.92318 135.57716 0 -509.75984 513027.33 -515001.71 395.88113 27246.862 306.32946 1.3282506
- 1400 86.727889 740.37698 1618.0191 217.21163 -877.6421 680.34192 804.16104 122.37614 0 -510.05578 513028.7 -515003.17 -1778.0909 27242.463 309.60983 1.3262175
- 1420 87.853329 707.95242 1606.2301 215.62901 -898.27766 681.75825 834.81666 117.56052 0 -511.14444 512980.84 -515002.11 132.87977 27231.78 307.36642 1.2875563
- 1440 88.999557 701.0459 1631.5857 219.03289 -930.53982 689.29026 778.55166 121.13791 0 -503.03703 512986.74 -515003.22 502.08629 27220.348 312.26072 1.2092436
- 1460 90.173845 691.9965 1611.7145 216.36527 -919.71797 691.89285 800.91685 123.97376 0 -504.76462 512970.72 -515002.46 530.64797 27214.26 308.41315 1.2983911
- 1480 91.318457 691.7249 1594.0369 213.99213 -902.31197 688.47809 838.61898 125.21502 0 -504.16566 512953.09 -515003.55 -1094.2326 27210.327 305.01536 1.3192889
- 1500 92.483926 665.64633 1571.5229 210.96973 -905.87653 681.91529 823.02708 127.30163 0 -506.25486 512973.62 -515005.48 -1022.5661 27200.233 300.72872 1.2507982
- 1520 93.612424 675.29951 1631.0635 218.96279 -955.76401 670.77264 825.29942 133.56984 0 -531.08736 512951.49 -515005.81 -389.61365 27187.165 312.13799 1.2620465
- 1540 94.741199 653.89323 1632.9694 219.21864 -979.07615 678.96106 792.69599 132.07987 0 -515.25022 512939.14 -515006.7 -1030.2457 27174.091 312.51532 1.234099
- 1560 95.9062 636.91726 1590.0999 213.46361 -953.18262 687.04134 809.44011 127.54619 0 -523.45302 512956.52 -515010.28 -951.93121 27155.942 304.27362 1.288966
- 1580 97.028125 627.56968 1601.8646 215.04297 -974.29496 686.96797 803.53231 128.08068 0 -517.28126 512935.11 -515010.71 -1043.2395 27131.362 306.54052 1.2619672
- 1600 98.159189 639.59673 1591.5973 213.66464 -952.00062 695.73225 820.03411 126.92265 0 -523.57295 512936.97 -515008.08 -516.36154 27101.901 304.53745 1.3431812
- 1620 99.322595 631.83759 1582.6681 212.46592 -950.83047 708.36138 817.50888 123.99588 0 -518.92537 512930.72 -515012.49 -2198.9765 27071.135 302.85679 1.2706043
- 1640 100.45901 621.88183 1569.4451 210.6908 -947.56326 703.57599 823.87187 132.80048 0 -497.70649 512900.32 -515010.43 -1335.78 27038.969 300.32548 1.2622751
- 1660 101.60839 642.07332 1595.5476 214.19493 -953.47423 705.46998 794.82235 141.09052 0 -484.29874 512898.11 -515008.66 -403.23344 27004.83 305.30235 1.3253687
- 1680 102.77636 620.05889 1604.721 215.42642 -984.66208 704.63874 808.2235 139.26176 0 -475.937 512849.25 -515010.1 -336.0674 26974.635 307.06907 1.3063348
- 1700 103.9216 625.14905 1627.936 218.54293 -1002.7869 700.41444 790.63143 141.47429 0 -472.95296 512847.83 -515010.18 432.43074 26948.842 311.5388 1.2611748
- 1720 105.07527 635.67026 1585.5068 212.84701 -949.83654 711.22133 826.38676 138.90157 0 -470.74615 512857.96 -515013.56 -927.08791 26927.403 303.39054 1.2949652
- 1740 106.19526 622.55036 1629.9419 218.81221 -1007.3915 701.72972 807.03841 133.88234 0 -462.62233 512821.73 -515009.15 60.724835 26906.734 311.91698 1.2759906
- 1760 107.3157 601.07861 1563.031 209.82973 -961.95237 721.05163 813.03641 135.83107 0 -472.1521 512852.13 -515011.85 1071.0762 26889.11 299.11764 1.211508
- 1780 108.47195 615.76689 1612.7311 216.50175 -996.96425 712.00335 812.2101 135.93651 0 -469.54632 512821.55 -515009.11 -1171.9908 26876.291 308.62781 1.2522701
- 1800 109.60652 590.39061 1576.6095 211.65259 -986.21891 706.7567 822.39219 137.15671 0 -470.15251 512825.84 -515008.21 -1051.5297 26860.1 301.6752 1.3176335
- 1820 110.78553 603.65994 1596.51 214.32414 -992.85007 711.49043 808.94991 132.38543 0 -461.89866 512827.37 -515011.15 180.50052 26844.34 305.50815 1.2756752
- 1840 111.93685 591.93917 1596.2013 214.2827 -1004.2621 720.41618 814.51338 137.96161 0 -460.4745 512793.12 -515009.8 605.10058 26833.73 305.47844 1.2069138
- 1860 113.12134 609.8248 1577.7772 211.80934 -967.95236 716.21723 808.30329 144.61624 0 -461.04538 512833.46 -515009.51 -1143.3982 26826.019 301.93343 1.2373879
- 1880 114.2602 614.25513 1599.756 214.7599 -985.50088 748.39555 792.89735 140.36606 0 -460.16996 512800.85 -515007.84 -261.10141 26816.306 306.15319 1.2225442
- 1900 115.40316 615.77501 1599.1853 214.68329 -983.41029 729.35936 798.81735 146.34452 0 -492.16069 512844.21 -515009.98 493.95161 26806.893 306.01603 1.2873103
- 1920 116.55442 628.99417 1652.3184 221.81616 -1023.3242 715.08536 813.8821 147.49091 0 -508.7856 512818.33 -515009.33 -2250.9701 26803.895 316.19125 1.3118467
- 1940 117.73809 613.28705 1595.717 214.21768 -982.42996 719.54904 821.80704 150.0739 0 -493.66309 512828.25 -515008.45 -2187.7221 26796.819 305.33907 1.3154875
- 1960 118.91834 594.22322 1584.9306 212.76966 -990.7074 717.75467 820.27772 151.35897 0 -491.90915 512819.49 -515007.68 -736.31063 26780.283 303.29276 1.2654066
- 1980 120.06148 614.4096 1572.4353 211.09222 -958.02568 732.31342 826.01815 154.79578 0 -487.35165 512824.93 -515008.73 39.731855 26764.092 300.89417 1.2728833
- 2000 121.20194 604.51985 1580.7247 212.20504 -976.20489 716.50209 820.59198 155.66948 0 -482.48478 512823.08 -515009.56 -465.82593 26752.509 302.47674 1.2881296
-Loop time of 121.202 on 1 procs for 2000 steps with 3000 atoms
-
-Pair time (%) = 58.9106 (48.6053)
-Bond time (%) = 7.9266 (6.53999)
-Kspce time (%) = 14.2366 (11.7462)
-Neigh time (%) = 1.79608 (1.48189)
-Comm time (%) = 0.562635 (0.464213)
-Outpt time (%) = 0.0137095 (0.0113113)
-Other time (%) = 37.7558 (31.1511)
-
-Nlocal: 3000 ave 3000 max 3000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 10007 ave 10007 max 10007 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 720894 ave 720894 max 720894 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 720894
-Ave neighs/atom = 240.298
-Ave special neighs/atom = 10.5
-Neighbor list builds = 49
-Dangerous builds = 0
diff --git a/examples/USER/drude/ethanol/log.ethanol.lang.8Jul15.linux.4 b/examples/USER/drude/ethanol/log.ethanol.lang.8Jul15.linux.4
deleted file mode 100644
index 245a37c6d0..0000000000
--- a/examples/USER/drude/ethanol/log.ethanol.lang.8Jul15.linux.4
+++ /dev/null
@@ -1,254 +0,0 @@
-LAMMPS (8 Jul 2015)
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-special_bonds lj/coul 0.0 0.0 0.5
-
-pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
-kspace_style pppm 1.0e-4
-
-comm_modify vel yes
-read_data data.ethanol
- orthogonal box = (-14.0138 -14.0278 -14.0189) to (14.0169 14.0177 14.0857)
- 1 by 2 by 2 MPI processor grid
- reading atoms ...
- 3000 atoms
- scanning bonds ...
- 5 = max bonds/atom
- scanning angles ...
- 6 = max angles/atom
- scanning dihedrals ...
- 9 = max dihedrals/atom
- reading bonds ...
- 2750 bonds
- reading angles ...
- 3250 angles
- reading dihedrals ...
- 3000 dihedrals
- 5 = max # of 1-2 neighbors
- 6 = max # of 1-3 neighbors
- 10 = max # of 1-4 neighbors
- 11 = max # of special neighbors
-
-pair_coeff 1 1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
-pair_coeff 1 2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
-pair_coeff 1 3 lj/cut/coul/long 0.044496 2.958040 # C3H H
-pair_coeff 1 4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
-pair_coeff 1 5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
-pair_coeff 2 2 lj/cut/coul/long 0.065997 3.500000 # CTO CTO
-pair_coeff 2 3 lj/cut/coul/long 0.044496 2.958040 # CTO H
-pair_coeff 2 4 lj/cut/coul/long 0.105921 3.304542 # CTO OH
-pair_coeff 2 5 lj/cut/coul/long 0.000000 0.000000 # CTO HO
-pair_coeff 3 3 lj/cut/coul/long 0.029999 2.500000 # H H
-pair_coeff 3 4 lj/cut/coul/long 0.071413 2.792848 # H OH
-pair_coeff 3 5 lj/cut/coul/long 0.000000 0.000000 # H HO
-pair_coeff 4 4 lj/cut/coul/long 0.169996 3.120000 # OH OH
-pair_coeff 4 5 lj/cut/coul/long 0.000000 0.000000 # OH HO
-pair_coeff 5 5 lj/cut/coul/long 0.000000 0.000000 # HO HO
-pair_coeff * 6*8 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
-pair_coeff 1 1 thole 2.051000
-pair_coeff 1 2 thole 1.580265
-pair_coeff 1 4 thole 1.416087
-pair_coeff 1 6 thole 2.051000
-pair_coeff 1 7 thole 1.580265
-pair_coeff 1 8 thole 1.416087
-pair_coeff 2 2 thole 1.217570
-pair_coeff 2 4 thole 1.091074
-pair_coeff 2 6 thole 1.580265
-pair_coeff 2 7 thole 1.217570
-pair_coeff 2 8 thole 1.091074
-pair_coeff 4 4 thole 0.977720
-pair_coeff 4 6 thole 1.416087
-pair_coeff 4 7 thole 1.091074
-pair_coeff 4 8 thole 0.977720
-pair_coeff 6 6 thole 2.051000
-pair_coeff 6 7 thole 1.580265
-pair_coeff 6 8 thole 1.416087
-pair_coeff 7 7 thole 1.217570
-pair_coeff 7 8 thole 1.091074
-pair_coeff 8 8 thole 0.977720
-
-group gETHANOL molecule 1:250
-3000 atoms in group gETHANOL
-group gATOMS type 1 2 3 4 5
-2250 atoms in group gATOMS
-group gDRUDES type 6 7 8
-750 atoms in group gDRUDES
-
-neighbor 2.0 bin
-
-variable vTEMP equal 300.0
-variable vTEMP_D equal 1.0
-variable vPRESS equal 1.0
-
-velocity gATOMS create ${vTEMP} 12345
-velocity gATOMS create 300 12345
-velocity gDRUDES create ${vTEMP_D} 12345
-velocity gDRUDES create 1 12345
-
-fix fDRUDE all drude C C N C N D D D
-
-fix fSHAKE gATOMS shake 0.0001 20 0 b 2 3 5
- 250 = # of size 2 clusters
- 250 = # of size 3 clusters
- 250 = # of size 4 clusters
- 0 = # of frozen angles
-
-fix fLANG all langevin/drude ${vTEMP} 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
-fix fLANG all langevin/drude 300 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
-fix fLANG all langevin/drude 300 100.0 200611 1 20.0 260514 zero yes
-fix fNPH all nph iso ${vPRESS} ${vPRESS} 500.0
-fix fNPH all nph iso 1 ${vPRESS} 500.0
-fix fNPH all nph iso 1 1 500.0
-
-compute cTEMP all temp/drude
-
-thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
-thermo 20
-
-timestep 0.5
-run 2000
-PPPM initialization ...
- G vector (1/distance) = 0.379738
- grid = 30 30 30
- stencil order = 5
- estimated absolute RMS force accuracy = 0.0289979
- estimated relative force accuracy = 8.73262e-05
- using double precision FFTs
- 3d grid and FFT values/proc = 17908 7200
-Rebuild special list taking Drude particles into account
-Old max number of 1-2 to 1-4 neighbors: 11
-New max number of 1-2 to 1-4 neighbors: 11 (+0)
-Neighbor list info ...
- 2 neighbor list requests
- update every 1 steps, delay 10 steps, check yes
- master list distance cutoff = 10
-Memory usage per processor = 13.7041 Mbytes
-Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume cTEMP[1] cTEMP[2]
- 0 0 13868.828 2013.3852 270.28772 11855.443 3145.896 51.880809 0.00019113234 0 8481.5109 514734.14 -514557.98 170217.61 22094.109 381.62759 10.134301
- 20 0.44569397 10977.424 5649.3945 758.40528 5328.0296 2062.3394 2228.2308 127.20754 0 1716.2152 514097.63 -514903.59 75539.256 22441.778 900.65907 425.71739
- 40 0.90527296 8971.2482 5307.0059 712.44118 3664.2423 1468.3059 1727.5451 263.87315 0 1220.4282 513944.02 -514959.93 46706.836 23047.009 909.55477 251.59684
- 60 1.361037 7598.4556 4774.303 640.92826 2824.1526 1194.6529 1771.6791 314.85714 0 553.82536 513952.92 -514963.78 37332.483 23513.741 850.78562 150.29304
- 80 1.7987111 6500.1249 4632.1069 621.83909 1868.0179 914.33309 1444.251 317.2453 0 213.21366 513930.08 -514951.11 33258.709 23919.334 847.28599 94.967207
- 100 2.243571 5591.6251 4319.2496 579.83942 1272.3755 772.49711 1235.8559 306.35507 0 -56.084846 513990.28 -514976.52 21846.137 24315.14 802.34652 59.892261
- 120 2.672169 4952.948 3881.7989 521.11369 1071.1491 630.90018 1260.1994 299.84546 0 -147.02839 514014.84 -514987.6 17197.209 24657.008 728.80233 35.812029
- 140 3.0969729 4374.1711 3440.8515 461.91852 933.31957 670.31509 1238.1527 300.45294 0 -260.41129 513963.49 -514978.68 17258.201 24938.237 649.62114 23.329848
- 160 3.522228 3923.495 3251.4038 436.48603 672.0912 632.18705 1144.4394 307.33026 0 -436.52375 514013.97 -514989.32 17850.515 25184.125 617.40474 13.751472
- 180 3.939676 3558.426 3060.6065 410.87237 497.81946 621.75343 1085.8467 297.16091 0 -495.18434 513968.41 -514980.17 9891.4148 25413.786 582.97006 8.7537197
- 200 4.3550711 3228.7597 2864.5929 384.55845 364.16674 591.37767 1077.5669 257.51603 0 -521.62174 513950.21 -514990.89 5932.7994 25603.593 546.64932 5.8336845
- 220 4.781127 2922.9928 2668.3732 358.21686 254.61956 552.45115 1045.2477 238.95571 0 -548.2597 513955.3 -514989.07 7141.8585 25759.687 509.85961 3.9098706
- 240 5.195529 2721.2831 2574.4897 345.61343 146.79339 548.06208 1035.0795 226.53387 0 -609.08183 513928.26 -514982.06 6976.8028 25904.957 492.22535 3.0535597
- 260 5.5978601 2525.9513 2461.0955 330.39077 64.855761 536.85769 1022.3488 211.33422 0 -633.79065 513919.59 -514991.49 4541.0707 26037.832 470.78293 2.3688827
- 280 6.0106721 2338.1989 2324.5678 312.06255 13.63115 519.14801 970.18634 197.76634 0 -621.14257 513937.12 -514989.44 2916.5572 26148.311 444.7787 1.975451
- 300 6.4294651 2194.9975 2189.2141 293.89194 5.7833943 530.82824 982.37216 190.98549 0 -652.12498 513946.6 -514992.88 4231.0047 26242.419 418.97109 1.6488796
- 320 6.825505 2045.5803 2132.2428 286.24381 -86.66256 531.61575 935.95137 188.46723 0 -683.29899 513935.09 -514994.49 1717.7425 26334.126 408.09021 1.554221
- 340 7.23614 1929.4862 2083.5954 279.71312 -154.10925 509.11673 906.18183 186.63991 0 -668.08147 513908.15 -514996.11 2743.5013 26418.758 398.8054 1.4581893
- 360 7.6401701 1853.7734 1992.7639 267.5194 -138.99054 525.44894 891.90785 178.2228 0 -654.5178 513920.68 -515000.73 3824.9512 26497.054 381.4442 1.3381947
- 380 8.035013 1760.9758 1947.1807 261.40007 -186.20493 517.02356 919.61194 172.55666 0 -676.58938 513879.08 -514997.89 2968.2379 26574.581 372.73009 1.2814975
- 400 8.439594 1687.9145 1906.019 255.8743 -218.10451 535.676 922.06535 176.24936 0 -683.92633 513833.49 -515001.66 1305.3348 26642.871 364.83666 1.2876267
- 420 8.849108 1605.8081 1889.1783 253.61351 -283.37015 517.23187 857.77943 180.22369 0 -663.03698 513825.85 -515001.41 2618.2332 26704.387 361.60626 1.2936035
- 440 9.2419581 1518.1322 1794.7348 240.93491 -276.60265 531.28729 893.06522 188.20612 0 -667.29018 513778.24 -515000.11 1458.8151 26764.917 343.52984 1.2323667
- 460 9.6461852 1455.546 1796.4 241.15845 -340.85398 527.34366 846.65226 188.77031 0 -650.31889 513748.59 -515001.89 169.77154 26818.027 343.8413 1.2433195
- 480 10.037471 1423.2564 1780.6643 239.04601 -357.40797 555.56132 861.65053 179.25353 0 -642.23744 513684.59 -514996.23 1737.2169 26861.945 340.81112 1.2754844
- 500 10.442603 1414.4159 1792.7736 240.67163 -378.35771 562.25347 865.25285 172.51254 0 -638.36916 513656.76 -514996.77 2862.5086 26905.68 343.13664 1.264128
- 520 10.840656 1359.8057 1801.5592 241.85105 -441.75349 573.49082 804.76936 169.51784 0 -635.89324 513643.32 -514996.96 927.77773 26956.407 344.82065 1.2649106
- 540 11.24422 1319.969 1763.9685 236.80467 -443.9995 564.76203 851.23442 169.85422 0 -632.66442 513600.38 -514997.57 402.68456 26999.135 337.63034 1.2312338
- 560 11.656965 1288.5175 1741.1847 233.74605 -452.66718 589.0843 843.68941 164.33111 0 -639.59483 513593.61 -515003.78 2031.8562 27036.616 333.27376 1.1999696
- 580 12.050085 1250.4981 1701.8135 228.46065 -451.3154 576.17535 877.82925 152.94556 0 -632.24298 513574.54 -515000.56 328.36451 27076.846 325.70282 1.2583556
- 600 12.463133 1212.0751 1699.8202 228.19306 -487.74513 586.11242 850.6289 146.9891 0 -635.87543 513564.76 -515000.36 -593.07635 27114.131 325.34702 1.1966401
- 620 12.857609 1202.6969 1724.5891 231.51816 -521.8922 586.546 815.3615 149.33058 0 -627.92161 513553.83 -514999.04 -16.881985 27141.295 330.08328 1.2224592
- 640 13.267988 1180.7392 1717.1928 230.52525 -536.45363 595.45079 837.47314 150.14341 0 -635.92342 513512.84 -514996.44 1253.4658 27161.366 328.61164 1.3535393
- 660 13.661833 1146.6245 1693.9969 227.4113 -547.37231 603.66965 823.99031 147.75109 0 -616.07296 513489.44 -514996.15 -632.85642 27186.187 324.23124 1.1905446
- 680 14.057714 1112.6845 1649.8772 221.48844 -537.19275 594.76928 869.75332 148.3474 0 -610.67856 513459.02 -514998.41 -656.86895 27208.556 315.75904 1.2280206
- 700 14.46045 1080.853 1662.6225 223.19944 -581.76952 607.13692 800.72097 155.37025 0 -590.53466 513444.43 -514998.9 1478.4986 27230.38 318.17518 1.2929123
- 720 14.858115 1074.1453 1681.4035 225.7207 -607.2582 602.55649 804.73664 155.69335 0 -578.62035 513406.54 -514998.16 -312.12065 27255.88 321.76305 1.3178416
- 740 15.262165 1057.2173 1626.1913 218.30872 -568.97405 614.54113 851.40449 158.65878 0 -585.61227 513391.12 -514999.09 -252.45558 27276.192 311.20516 1.2592718
- 760 15.664885 1062.4809 1661.9166 223.10468 -599.4357 613.01783 805.30824 157.10102 0 -572.92999 513401.46 -515003.4 8.2424603 27294.015 318.05423 1.2582564
- 780 16.067218 1054.4338 1611.1036 216.28327 -556.66986 619.88711 869.25572 154.03862 0 -563.00792 513365.76 -515002.61 -325.5131 27313.202 308.30577 1.2766112
- 800 16.469454 1045.3661 1667.4808 223.85165 -622.11476 607.72536 819.84304 154.6324 0 -551.0017 513351.46 -515004.78 -711.73517 27333.225 319.1255 1.2459692
- 820 16.874566 1025.6074 1655.4437 222.23572 -629.83638 617.12876 822.09062 147.69173 0 -566.57998 513354.87 -515005.04 399.28085 27347.385 316.79906 1.2953686
- 840 17.272044 995.37917 1669.6204 224.13888 -674.24128 600.79611 821.7655 140.46192 0 -568.05887 513337.46 -515006.66 583.69527 27361.364 319.5132 1.2991152
- 860 17.673279 971.05977 1639.0518 220.03518 -667.99202 608.93496 824.23202 133.94234 0 -564.33929 513334.29 -515005.05 -413.73876 27378.37 313.69629 1.2004828
- 880 18.080302 944.37506 1628.7217 218.64842 -684.34669 617.46083 825.05882 135.40531 0 -569.6048 513312.82 -515005.49 512.87669 27389.533 311.69643 1.2448601
- 900 18.477336 949.5982 1677.4393 225.18853 -727.84115 624.49844 772.75351 136.94704 0 -549.4139 513292.05 -515004.67 271.20937 27400.579 321.05001 1.211493
- 920 18.873705 932.25995 1610.381 216.18626 -678.12109 623.29028 843.94403 144.55915 0 -557.17786 513270.07 -515002.81 1097.4299 27412.447 308.17027 1.2686712
- 940 19.284093 916.57919 1640.5258 220.23305 -723.94658 619.65583 814.76133 144.02609 0 -552.83588 513253.39 -515002.95 -342.60513 27424.209 313.98093 1.1943711
- 960 19.678839 941.9627 1630.8148 218.9294 -688.85213 647.73279 836.44195 147.48183 0 -533.27218 513217.4 -515004.64 -291.64501 27431.009 312.08648 1.2709839
- 980 20.091488 888.07492 1615.6407 216.89235 -727.56578 644.39061 818.66717 151.18945 0 -530.05167 513198.49 -515010.26 835.04931 27433.771 309.19916 1.2205907
- 1000 20.484026 903.45687 1626.7477 218.38341 -723.29085 660.33039 814.13089 154.52432 0 -517.32081 513174.16 -515009.12 -597.08083 27441.855 311.29984 1.2872278
- 1020 20.884939 884.61313 1628.0576 218.55926 -743.44446 659.18164 792.2445 148.42138 0 -501.95147 513167.72 -515009.06 -227.27612 27447.478 311.54441 1.3024911
- 1040 21.279846 852.14085 1593.0292 213.85686 -740.88834 648.79571 822.31823 141.59479 0 -492.90372 513148.22 -515008.91 1544.7468 27454.311 304.83469 1.2878493
- 1060 21.655111 848.20594 1615.8134 216.91553 -767.60742 629.3671 795.01871 137.79728 0 -487.7332 513167.91 -515009.96 818.90975 27467.219 309.21127 1.2684583
- 1080 22.037992 831.86637 1618.7361 217.30789 -786.86971 636.48473 828.1039 138.80398 0 -531.02117 513152.33 -515011.57 -796.09024 27482.281 309.76171 1.2933978
- 1100 22.412974 796.80267 1592.7483 213.81915 -795.94567 625.90981 798.78644 146.80857 0 -536.96836 513184.36 -515014.85 -84.200922 27491.353 304.78282 1.2860228
- 1120 22.801171 772.10069 1567.5834 210.44088 -795.48274 658.82509 788.14264 148.88807 0 -539.176 513162.6 -515014.76 867.66407 27496.215 299.95125 1.3027473
- 1140 23.17888 770.63813 1565.9379 210.21998 -795.2998 640.7064 799.36864 147.80124 0 -535.9357 513166.65 -515013.89 -1183.537 27499.574 299.64709 1.2856405
- 1160 23.563832 764.75496 1564.5598 210.03497 -799.80482 647.22053 811.27899 146.29888 0 -543.29534 513150.92 -515012.23 -1228.125 27500.914 299.39235 1.2526237
- 1180 23.941609 764.17598 1617.4255 217.13195 -853.24954 659.94837 768.65464 144.94873 0 -529.07191 513110.91 -515008.64 107.09246 27498.487 309.51287 1.287252
- 1200 24.317012 762.98696 1589.6792 213.40714 -826.69227 651.88091 816.19739 145.19502 0 -517.91574 513088.48 -515010.53 -1052.4085 27492.624 304.22381 1.2172354
- 1220 24.706198 764.88104 1566.9504 210.3559 -802.06936 679.17803 822.8538 134.80594 0 -509.18914 513076.83 -515006.55 694.03102 27483.433 299.85098 1.253554
- 1240 25.083107 767.93518 1615.6009 216.887 -847.66571 671.38696 801.01511 123.2586 0 -498.24308 513061.33 -515006.42 -367.46541 27476.952 309.13859 1.3441052
- 1260 25.461219 769.84629 1597.441 214.44912 -827.59471 670.93506 820.00134 122.64096 0 -489.27375 513053.94 -515005.84 -58.54717 27470.667 305.70834 1.2250043
- 1280 25.850924 761.02257 1637.0908 219.77192 -876.06819 685.99978 801.7347 121.99508 0 -498.90642 513022.12 -515009.01 667.72097 27460.84 313.30874 1.2269128
- 1300 26.230407 725.15653 1614.5991 216.75252 -889.44257 676.06266 795.73111 129.44616 0 -500.04123 513019.86 -515010.51 346.28961 27453.003 309.01166 1.1958813
- 1320 26.616651 690.04147 1555.4057 208.80608 -865.36428 674.77824 814.17441 138.30234 0 -503.84683 513024.03 -515012.8 -953.72011 27450.174 297.64076 1.2471902
- 1340 26.997168 731.37012 1629.8044 218.79375 -898.43423 672.50861 814.71248 139.58285 0 -509.67436 512995.22 -515010.78 -1831.2948 27443.855 311.896 1.2621742
- 1360 27.377617 745.65434 1610.5181 216.20467 -864.8638 691.11602 810.45797 140.60405 0 -508.77522 513011.95 -515010.21 -479.36536 27427.931 308.19958 1.2616878
- 1380 27.768431 746.41678 1674.6182 224.8098 -928.2014 661.11056 795.29365 134.53957 0 -512.17435 513003.03 -515010 726.71849 27412.674 320.49072 1.2545772
- 1400 28.151466 706.81871 1607.416 215.78822 -900.5973 709.47611 804.4224 129.7539 0 -509.52634 512973.57 -515008.29 -712.21584 27401.879 307.61219 1.2445794
- 1420 28.544365 667.95202 1582.3831 212.42766 -914.43103 664.88892 801.83372 136.47795 0 -514.32654 513008.75 -515012.06 -674.60825 27385.407 302.81863 1.2330197
- 1440 28.92417 662.21363 1572.2132 211.0624 -909.99957 695.6883 812.01519 141.73013 0 -511.80853 512960.55 -515008.18 -73.453766 27362.02 300.86905 1.233181
- 1460 29.303746 673.3058 1590.356 213.49799 -917.05016 660.8122 809.16185 137.34151 0 -506.78651 512991.4 -515008.98 487.20204 27337.657 304.34864 1.2293292
- 1480 29.683979 690.74904 1599.4915 214.72439 -908.74246 688.89665 819.23241 129.49598 0 -495.16925 512954.44 -515005.64 487.60757 27316.061 306.12959 1.159563
- 1500 30.073856 696.13426 1627.5685 218.49359 -931.4342 677.25983 808.26514 125.60011 0 -489.59764 512955.4 -515008.36 519.17541 27293.341 311.4741 1.2480919
- 1520 30.451939 716.4485 1613.3483 216.5846 -896.89978 696.36687 820.98027 134.70464 0 -469.43851 512929.25 -515008.76 544.98379 27271.903 308.73614 1.2765559
- 1540 30.839949 711.84578 1602.4823 215.1259 -890.63656 708.76314 793.80104 146.48285 0 -451.73842 512918.02 -515005.96 454.52189 27257.543 306.63893 1.3081885
- 1560 31.255883 702.95447 1604.1384 215.34821 -901.1839 701.09472 795.80519 150.09855 0 -450.00841 512908.1 -515006.27 -175.16964 27248.208 306.99599 1.217717
- 1580 31.634972 666.16399 1593.9574 213.98146 -927.79341 709.48317 798.22341 141.85062 0 -483.91855 512915.54 -515008.98 -174.37068 27241.403 305.02798 1.2549165
- 1600 32.013681 688.42678 1613.6536 216.62559 -925.22683 708.7011 810.24587 137.18807 0 -474.54073 512902.73 -515009.55 175.74764 27236.695 308.81599 1.2269417
- 1620 32.377997 686.38631 1599.6555 214.7464 -913.26914 723.55612 796.07516 144.8931 0 -474.73319 512907.37 -515010.43 33.582792 27234.316 306.09396 1.3145429
- 1640 32.739099 705.79223 1615.3667 216.85556 -909.57442 705.06325 806.35123 150.08668 0 -479.53397 512919.18 -515010.72 -276.47112 27230.877 309.12408 1.2740414
- 1660 33.111364 701.27726 1607.2688 215.76845 -905.99149 721.97907 787.92231 144.01692 0 -463.68107 512916.64 -515012.87 929.51954 27224.725 307.57382 1.2682264
- 1680 33.474256 700.51394 1604.7821 215.43463 -904.2682 712.18636 816.32021 135.23856 0 -471.34583 512915.88 -515012.55 169.46579 27223.825 307.07661 1.316103
- 1700 33.847599 653.51775 1574.3177 211.34492 -920.79992 708.22805 829.01689 135.77013 0 -456.72703 512872.35 -515009.44 -1331.9277 27225.869 301.24451 1.2944188
- 1720 34.210801 646.19978 1583.018 212.5129 -936.81823 721.83771 788.24431 140.19453 0 -469.87575 512893.23 -515010.45 722.29697 27224.305 302.91185 1.3016769
- 1740 34.57351 650.08331 1600.9298 214.91747 -950.84647 709.99119 789.79721 138.23225 0 -460.97413 512880.98 -515008.87 1102.6045 27225.414 306.34618 1.3045986
- 1760 34.947762 647.44786 1591.6127 213.6667 -944.16484 703.25888 831.27698 133.1631 0 -463.47718 512860.59 -515008.98 1152.8885 27230.97 304.56068 1.2966664
- 1780 35.311829 634.92036 1581.508 212.31019 -946.58767 707.7771 807.97758 140.70709 0 -473.2579 512882.95 -515012.74 229.64632 27235.632 302.63254 1.2770484
- 1800 35.686407 609.58199 1563.2412 209.85795 -953.65919 706.83652 811.29431 136.56443 0 -482.58705 512887.2 -515012.97 -1428.3239 27239.537 299.14762 1.235579
- 1820 36.050632 615.78755 1553.6653 208.57243 -937.87771 721.32849 827.06658 126.75248 0 -476.19143 512873.72 -515010.55 -1558.7353 27240.307 297.30295 1.2564383
- 1840 36.425851 595.24691 1623.2931 217.91965 -1028.0462 715.62813 759.44377 125.14223 0 -486.38933 512873.86 -515015.73 -393.40048 27233.914 310.63049 1.3037899
- 1860 36.791862 584.14833 1580.8506 212.22194 -996.70229 725.49209 786.41557 129.34385 0 -497.01606 512871.73 -515012.67 -445.7964 27227.234 302.53512 1.2082224
- 1880 37.159068 571.94192 1587.3128 213.08945 -1015.3709 727.21492 776.53831 128.97058 0 -472.95741 512835.25 -515010.39 -2430.0222 27217.82 303.74009 1.2871788
- 1900 37.534434 588.18296 1575.532 211.50794 -987.34908 735.18962 822.01431 121.27343 0 -474.15326 512820.83 -515012.5 -1004.9937 27200.966 301.48221 1.2875721
- 1920 37.899018 595.6429 1593.2862 213.89136 -997.64331 728.16052 813.67464 116.25522 0 -474.41478 512829.4 -515010.72 56.20061 27185.033 304.87735 1.3063391
- 1940 38.263855 552.10655 1586.7384 213.01234 -1034.6318 727.69915 794.08444 116.66262 0 -474.42985 512811.77 -515010.42 229.42949 27173.976 303.61874 1.3140118
- 1960 38.637106 571.50083 1614.8554 216.78693 -1043.3546 729.51741 761.23804 128.23909 0 -464.44507 512811.41 -515009.31 -496.32744 27162.867 309.02606 1.2732453
- 1980 38.999486 554.31018 1603.5237 215.26569 -1049.2135 738.87358 785.7371 126.13553 0 -468.044 512779.36 -515011.27 467.45037 27149.813 306.82565 1.3387674
- 2000 39.362048 570.16479 1585.0529 212.78608 -1014.8882 754.53304 813.00379 125.06015 0 -448.86583 512751.21 -515009.83 -257.98779 27141.691 303.29539 1.313977
-Loop time of 39.3621 on 4 procs for 2000 steps with 3000 atoms
-
-Pair time (%) = 15.1636 (38.5233)
-Bond time (%) = 2.04281 (5.18978)
-Kspce time (%) = 8.76608 (22.2704)
-Neigh time (%) = 0.513343 (1.30415)
-Comm time (%) = 1.60174 (4.06924)
-Outpt time (%) = 0.00888807 (0.0225803)
-Other time (%) = 11.2657 (28.6206)
-
-Nlocal: 750 ave 771 max 713 min
-Histogram: 1 0 0 0 0 0 1 0 1 1
-Nghost: 5881.75 ave 5954 max 5826 min
-Histogram: 2 0 0 0 0 0 1 0 0 1
-Neighs: 178004 ave 198102 max 168052 min
-Histogram: 1 2 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 712018
-Ave neighs/atom = 237.339
-Ave special neighs/atom = 10.5
-Neighbor list builds = 50
-Dangerous builds = 0
diff --git a/examples/USER/drude/ethanol/log.ethanol.nh.8Jul15.linux.1 b/examples/USER/drude/ethanol/log.ethanol.nh.8Jul15.linux.1
deleted file mode 100644
index d8b8fb07f7..0000000000
--- a/examples/USER/drude/ethanol/log.ethanol.nh.8Jul15.linux.1
+++ /dev/null
@@ -1,263 +0,0 @@
-LAMMPS (8 Jul 2015)
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-special_bonds lj/coul 0.0 0.0 0.5
-
-pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
-kspace_style pppm 1.0e-4
-
-read_data data.ethanol
- orthogonal box = (-14.0138 -14.0278 -14.0189) to (14.0169 14.0177 14.0857)
- 1 by 1 by 1 MPI processor grid
- reading atoms ...
- 3000 atoms
- scanning bonds ...
- 5 = max bonds/atom
- scanning angles ...
- 6 = max angles/atom
- scanning dihedrals ...
- 9 = max dihedrals/atom
- reading bonds ...
- 2750 bonds
- reading angles ...
- 3250 angles
- reading dihedrals ...
- 3000 dihedrals
- 5 = max # of 1-2 neighbors
- 6 = max # of 1-3 neighbors
- 10 = max # of 1-4 neighbors
- 11 = max # of special neighbors
-
-
-pair_coeff 1 1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
-pair_coeff 1 2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
-pair_coeff 1 3 lj/cut/coul/long 0.044496 2.958040 # C3H H
-pair_coeff 1 4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
-pair_coeff 1 5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
-pair_coeff 2 2 lj/cut/coul/long 0.065997 3.500000 # CTO CTO
-pair_coeff 2 3 lj/cut/coul/long 0.044496 2.958040 # CTO H
-pair_coeff 2 4 lj/cut/coul/long 0.105921 3.304542 # CTO OH
-pair_coeff 2 5 lj/cut/coul/long 0.000000 0.000000 # CTO HO
-pair_coeff 3 3 lj/cut/coul/long 0.029999 2.500000 # H H
-pair_coeff 3 4 lj/cut/coul/long 0.071413 2.792848 # H OH
-pair_coeff 3 5 lj/cut/coul/long 0.000000 0.000000 # H HO
-pair_coeff 4 4 lj/cut/coul/long 0.169996 3.120000 # OH OH
-pair_coeff 4 5 lj/cut/coul/long 0.000000 0.000000 # OH HO
-pair_coeff 5 5 lj/cut/coul/long 0.000000 0.000000 # HO HO
-pair_coeff * 6*8 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
-pair_coeff 1 1 thole 2.051000
-pair_coeff 1 2 thole 1.580265
-pair_coeff 1 4 thole 1.416087
-pair_coeff 1 6 thole 2.051000
-pair_coeff 1 7 thole 1.580265
-pair_coeff 1 8 thole 1.416087
-pair_coeff 2 2 thole 1.217570
-pair_coeff 2 4 thole 1.091074
-pair_coeff 2 6 thole 1.580265
-pair_coeff 2 7 thole 1.217570
-pair_coeff 2 8 thole 1.091074
-pair_coeff 4 4 thole 0.977720
-pair_coeff 4 6 thole 1.416087
-pair_coeff 4 7 thole 1.091074
-pair_coeff 4 8 thole 0.977720
-pair_coeff 6 6 thole 2.051000
-pair_coeff 6 7 thole 1.580265
-pair_coeff 6 8 thole 1.416087
-pair_coeff 7 7 thole 1.217570
-pair_coeff 7 8 thole 1.091074
-pair_coeff 8 8 thole 0.977720
-
-group gETHANOL molecule 1:250
-3000 atoms in group gETHANOL
-group gATOMS type 1 2 3 4 5
-2250 atoms in group gATOMS
-group gDRUDES type 6 7 8
-750 atoms in group gDRUDES
-
-
-neighbor 2.0 bin
-
-variable vTEMP equal 300.0
-variable vTEMP_D equal 1.0
-variable vPRESS equal 1.0
-
-velocity gATOMS create ${vTEMP} 12345
-velocity gATOMS create 300 12345
-velocity gDRUDES create ${vTEMP_D} 12345
-velocity gDRUDES create 1 12345
-
-fix fDRUDE all drude C C N C N D D D
-
-fix fSHAKE gATOMS shake 0.0001 20 0 b 2 3 5
- 250 = # of size 2 clusters
- 250 = # of size 3 clusters
- 250 = # of size 4 clusters
- 0 = # of frozen angles
-
-comm_modify vel yes
-compute cTEMP_ATOM gATOMS temp
-compute cTEMP all temp/drude
-
-fix fDTDIR all drude/transform/direct
-fix fNPT gATOMS npt temp ${vTEMP} ${vTEMP} 100 iso ${vPRESS} ${vPRESS} 500
-fix fNPT gATOMS npt temp 300 ${vTEMP} 100 iso ${vPRESS} ${vPRESS} 500
-fix fNPT gATOMS npt temp 300 300 100 iso ${vPRESS} ${vPRESS} 500
-fix fNPT gATOMS npt temp 300 300 100 iso 1 ${vPRESS} 500
-fix fNPT gATOMS npt temp 300 300 100 iso 1 1 500
-fix_modify fNPT temp cTEMP_ATOM press thermo_press
-WARNING: Temperature for fix modify is not for group all (../fix_nh.cpp:1349)
-fix fNVT gDRUDES nvt temp ${vTEMP_D} ${vTEMP_D} 100.0
-fix fNVT gDRUDES nvt temp 1 ${vTEMP_D} 100.0
-fix fNVT gDRUDES nvt temp 1 1 100.0
-fix fDTINV all drude/transform/inverse
-
-thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
-thermo 20
-
-timestep 0.5
-run 2000
-PPPM initialization ...
- G vector (1/distance) = 0.379738
- grid = 30 30 30
- stencil order = 5
- estimated absolute RMS force accuracy = 0.0289979
- estimated relative force accuracy = 8.73262e-05
- using double precision FFTs
- 3d grid and FFT values/proc = 50653 27000
-Rebuild special list taking Drude particles into account
-Old max number of 1-2 to 1-4 neighbors: 11
-New max number of 1-2 to 1-4 neighbors: 11 (+0)
-Neighbor list info ...
- 2 neighbor list requests
- update every 1 steps, delay 10 steps, check yes
- master list distance cutoff = 10
-Memory usage per processor = 17.0416 Mbytes
-Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume cTEMP[1] cTEMP[2]
- 0 0 13868.828 2013.3852 270.28772 11855.443 3145.896 51.880809 0.00019113234 0 8481.5109 514734.14 -514557.98 170217.61 22094.109 381.62759 10.134301
- 20 1.485518 11385.192 5995.2334 804.83256 5389.9589 2039.7325 2312.5375 131.6961 0 1710.3266 514098.34 -514902.67 75867.639 22408.275 975.26848 406.07565
- 40 2.9579411 9812.3728 6009.1747 806.70411 3803.1981 1442.3489 1826.1439 275.19367 0 1288.2864 513934.98 -514963.76 48675.043 22980.115 1057.0176 221.56359
- 60 4.3728549 8857.9452 5779.5973 775.8844 3078.348 1190.8978 1938.6134 328.6837 0 619.31805 513970.98 -514970.15 39710.61 23440.966 1050.9011 133.14424
- 80 5.817939 8115.7843 5997.9225 805.19356 2117.8618 901.84106 1587.5472 325.40763 0 288.34562 513957.43 -514942.71 37588.951 23834.833 1111.65 89.054921
- 100 7.207612 7496.2553 5770.3833 774.64747 1725.872 829.63908 1420.6659 325.4016 0 62.343574 514051.62 -514963.79 27294.064 24225.918 1080.2687 60.498472
- 120 8.656971 6986.593 5396.9479 724.51547 1589.6452 678.24993 1535.5197 325.88462 0 -9.6649617 514027.05 -514967.4 21720.902 24578.195 1016.3014 42.715636
- 140 10.075453 6549.0006 5126.6341 688.22709 1422.3665 724.95472 1477.7714 315.11964 0 -99.456486 513960.58 -514956.6 19747.307 24877.008 969.51239 30.977085
- 160 11.492728 6131.3317 5000.4421 671.2864 1130.8896 703.24858 1302.1192 314.93994 0 -258.4539 514042.29 -514973.25 23050.008 25142.654 948.73049 23.021806
- 180 12.899685 5749.9765 4700.9451 631.0803 1049.0314 674.94525 1301.4114 310.04938 0 -326.73679 514044.26 -514954.9 14225.485 25400.048 893.75893 17.322076
- 200 14.301162 5429.601 4392.5738 589.68286 1037.0272 612.00108 1296.2432 303.16019 0 -300.38658 514093.7 -514967.69 10835.073 25622.866 836.16806 13.764486
- 220 15.696118 5133.8318 4290.7369 576.01173 843.09487 572.51989 1261.8055 289.99072 0 -383.71584 514078.3 -514975.81 12509.826 25814.229 817.78562 11.104636
- 240 17.080213 4850.3856 4120.3632 553.13985 730.0224 553.79224 1263.6533 278.92142 0 -487.76523 514091.35 -514969.93 10891.878 25996.167 785.87194 9.360776
- 260 18.465174 4583.9875 3911.0361 525.03865 672.95138 541.52251 1175.1552 273.43365 0 -475.23638 514139.68 -514981.61 8086.1512 26168.96 746.55574 7.4653786
- 280 19.852883 4349.224 3692.2792 495.67153 656.9448 598.81912 1148.0997 278.8781 0 -444.09603 514045.38 -514970.13 5124.6373 26323.056 705.04252 6.4783461
- 300 21.231065 4128.9017 3579.5067 480.53234 549.39506 584.06591 1089.5131 267.69425 0 -456.87099 514043.55 -514978.56 8350.7757 26456.831 683.9437 5.2650983
- 320 22.561911 3913.7712 3456.9151 464.07498 456.85609 556.31985 1103.3901 263.88855 0 -485.54294 514000.27 -514981.47 9117.6459 26592.844 660.74075 4.5694113
- 340 23.929412 3712.7166 3258.4133 437.42702 454.30336 533.72419 1069.0448 271.85689 0 -454.53939 514001.97 -514967.75 7187.6779 26736.819 622.98237 3.8812919
- 360 25.298241 3533.3834 3024.1004 405.9716 509.283 522.55431 1104.3208 276.30858 0 -456.06655 514036.53 -514974.36 4554.9866 26876.658 578.31181 3.3031408
- 380 26.653809 3367.1792 2971.2716 398.87957 395.9076 508.27241 1059.2248 257.85685 0 -499.68496 514032.55 -514962.31 5645.8914 27002.069 568.38695 2.8305175
- 400 27.984353 3204.91 2874.2403 385.85357 330.6697 543.88404 1018.8809 231.0702 0 -519.33317 514029.07 -514972.9 7250.7332 27123.905 549.89179 2.5832582
- 420 29.327209 3050.6948 2776.6044 372.74639 274.09045 517.42853 953.07587 226.06727 0 -505.60565 514057.02 -514973.9 4026.2599 27250.314 531.28066 2.3360848
- 440 30.659683 2916.2839 2640.2361 354.43958 276.04784 507.06292 983.97321 236.01275 0 -534.64355 514059.65 -514976.01 1708.709 27364.195 505.24974 2.0766005
- 460 31.992583 2787.525 2609.5902 350.32551 177.93474 485.64363 933.57925 234.95003 0 -560.61762 514069.83 -514985.45 3400.5279 27458.081 499.48923 1.8097259
- 480 33.31755 2662.4984 2514.178 337.51686 148.32032 464.67048 928.26208 239.37956 0 -570.38407 514070.86 -514984.47 5084.8141 27547.559 481.26944 1.6441427
- 500 34.613889 2540.5549 2433.5506 326.693 107.00428 473.2945 888.73268 239.40601 0 -565.68704 514057.33 -514986.07 3134.3501 27643.279 465.87942 1.4891047
- 520 35.938482 2432.2066 2375.3401 318.8785 56.866542 460.28751 838.60926 229.00792 0 -579.13212 514093.74 -514985.64 468.2133 27732.471 454.76753 1.3789356
- 540 37.265891 2328.8169 2275.0595 305.41629 53.757389 473.08203 875.54175 220.60944 0 -604.11384 514075.79 -514987.16 2632.7788 27804.408 435.55773 1.3457265
- 560 38.585909 2228.615 2278.3234 305.85446 -49.708475 455.58479 820.87878 215.10334 0 -604.72924 514052.45 -514989 3784.1482 27875.141 436.2741 1.1341618
- 580 39.864162 2134.4158 2127.9962 285.67372 6.4195621 480.68268 836.80009 219.13915 0 -563.30768 514019.28 -514986.18 1359.5813 27951.068 407.46382 1.1159366
- 600 41.132397 2048.4786 2102.9549 282.31205 -54.476369 486.301 796.4297 225.04029 0 -574.89865 514003.04 -514990.39 -91.415091 28017.963 402.69767 1.0358319
- 620 42.405012 1967.4398 2048.4364 274.99318 -80.996617 477.38045 786.20744 223.98682 0 -570.14553 513997.93 -514996.35 1828.8595 28070.312 392.2521 1.022392
- 640 43.643353 1888.1318 1981.566 266.01614 -93.434276 482.74658 801.17689 222.6863 0 -557.43781 513952.32 -514994.92 3812.5364 28123.574 379.47296 0.92888928
- 660 44.915581 1813.0614 1959.0105 262.98817 -145.94913 498.25019 750.64037 217.17325 0 -556.66234 513938.55 -514993.9 1151.2432 28187.531 375.17108 0.87739869
- 680 46.131009 1744.832 1911.6741 256.63347 -166.84215 497.042 725.1867 211.01897 0 -553.89849 513944.3 -514990.49 108.93436 28245.999 366.12859 0.80270448
- 700 47.378681 1678.1626 1915.3894 257.13223 -237.22675 490.51486 719.69339 202.0347 0 -569.53306 513909.13 -514989.07 2213.2126 28294.676 366.86703 0.7415387
- 720 48.690897 1612.159 1862.0857 249.97645 -249.92665 500.42275 728.44427 190.27551 0 -551.64449 513871.72 -514989.15 3052.5203 28347.921 356.64837 0.74199709
- 740 49.934569 1549.9154 1792.3586 240.61591 -242.44316 497.29161 738.6029 175.53735 0 -547.70029 513880.64 -514986.81 738.07583 28409.346 343.29748 0.7047584
- 760 51.094031 1493.142 1799.8956 241.62772 -306.75355 503.57846 709.28495 169.315 0 -559.17689 513862.16 -514991.92 -783.63021 28463.359 344.75885 0.66625263
- 780 52.252971 1437.0347 1824.9884 244.99631 -387.95371 510.42774 661.31982 170.22096 0 -556.6031 513818.26 -514991.58 1267.2418 28503.342 349.56302 0.68065177
- 800 53.379442 1382.5833 1736.7991 233.1573 -354.21576 514.27927 697.39594 172.11416 0 -554.93314 513805.74 -514988.82 1744.7887 28543.483 332.6636 0.66505935
- 820 54.535354 1332.0444 1690.9869 227.00722 -358.94246 509.37721 686.56084 172.95747 0 -552.9503 513815.42 -514990.31 -146.04973 28586.706 323.91193 0.59356881
- 840 55.662329 1285.5292 1685.7755 226.30763 -400.2463 507.19453 662.75433 170.55434 0 -559.51859 513807.26 -514988.49 -690.17907 28621.308 322.91069 0.59874377
- 860 56.818479 1239.7941 1704.701 228.84829 -464.90694 495.88426 658.89439 170.35 0 -574.82793 513772.87 -514988.08 747.19844 28645.708 326.53594 0.60530564
- 880 57.943864 1195.2063 1673.557 224.66734 -478.35068 498.99876 648.88199 170.51747 0 -557.50857 513743.81 -514983.05 1172.7738 28670.551 320.58027 0.57096305
- 900 59.0976 1153.211 1639.9315 220.15327 -486.72046 502.47627 643.51354 178.69816 0 -556.38628 513730.32 -514985.34 -511.45034 28697.8 314.13849 0.56088797
- 920 60.220959 1114.1597 1616.0109 216.94205 -501.85117 514.79499 630.19604 179.36393 0 -549.5453 513714.55 -514991.21 -1422.3991 28716.8 309.54311 0.58363424
- 940 61.375362 1076.2186 1627.0408 218.42275 -550.82218 512.57892 621.31041 171.65194 0 -553.00757 513686.04 -514989.39 298.61672 28723.941 311.6754 0.54200743
- 960 62.499341 1040.0389 1613.5611 216.61317 -573.52223 511.50602 601.98148 170.02159 0 -546.21393 513682.82 -514993.64 795.9161 28731.421 309.07527 0.57946382
- 980 63.655075 1005.556 1568.0264 210.50035 -562.47043 514.81982 629.32987 175.28567 0 -544.55487 513654.62 -514991.97 -1246.9263 28741.462 300.35589 0.55675479
- 1000 64.806202 973.43261 1565.2247 210.12423 -591.79208 505.29272 600.76239 165.17131 0 -554.93533 513685.36 -514993.44 -1299.5982 28742.028 299.81847 0.55749205
- 1020 65.904504 942.29451 1571.0425 210.90525 -628.74802 506.25414 614.54444 152.41332 0 -569.19989 513660.6 -514993.36 -197.56562 28733.474 300.93111 0.56370125
- 1040 67.002294 912.00673 1595.282 214.15928 -683.27525 489.63949 569.70488 159.39981 0 -590.61096 513680.38 -514991.79 467.80409 28724.916 305.58073 0.55701412
- 1060 68.131496 883.21094 1542.2424 207.03896 -659.03142 503.00762 589.40955 165.92561 0 -599.75208 513674.64 -514992.26 -2147.8302 28718.434 295.39729 0.59345978
- 1080 69.232333 856.19557 1533.4133 205.85369 -677.21769 507.87992 576.5184 168.18594 0 -578.48413 513634.34 -514985.66 -1762.0347 28699.147 293.70385 0.59551254
- 1100 70.364775 831.37376 1484.1452 199.23968 -652.77147 514.07523 608.66719 163.10107 0 -567.48676 513613.52 -514984.65 33.310994 28670.682 284.25195 0.61206838
- 1120 71.467535 808.52739 1521.0421 204.19292 -712.51473 513.69276 561.64386 163.23813 0 -559.45919 513591.61 -514983.24 -310.61111 28645.19 291.32265 0.61797603
- 1140 72.601129 786.87835 1489.4671 199.95412 -702.58878 523.98829 584.70722 162.29577 0 -549.08561 513559.92 -514984.41 -1685.4255 28620.437 285.26086 0.63846185
- 1160 73.705792 766.63847 1508.1762 202.46573 -741.53775 514.32182 584.88936 152.54558 0 -535.15913 513525.59 -514983.73 -1902.1776 28587.352 288.83351 0.67096701
- 1180 74.841457 749.02843 1510.9898 202.84344 -761.96133 536.04857 571.2202 147.21017 0 -519.34217 513485.23 -514982.33 867.83936 28547.617 289.35403 0.71492747
- 1200 75.948637 733.34578 1503.6833 201.86257 -770.33748 533.86604 589.40444 152.04389 0 -519.58392 513457.87 -514983.94 16.285861 28517.381 287.94489 0.73468233
- 1220 77.086539 718.25616 1498.0744 201.1096 -779.81819 559.89022 564.22113 156.14265 0 -507.10566 513432.51 -514985.47 -1279.2454 28491.203 286.86449 0.74672427
- 1240 78.196455 704.4456 1488.8421 199.87022 -784.3965 566.03391 579.8182 161.3278 0 -468.50406 513361.56 -514984.64 -54.414997 28461.145 285.0822 0.7757678
- 1260 79.336046 693.03071 1494.0932 200.57516 -801.06253 573.59408 573.29809 158.50778 0 -453.3769 513333.73 -514986.81 977.78497 28434.874 286.06644 0.82806578
- 1280 80.450187 683.34372 1478.8974 198.53519 -795.55372 580.51573 596.90975 153.51449 0 -437.44107 513297.84 -514986.89 809.72996 28418.785 283.14058 0.85789606
- 1300 81.562086 675.21003 1490.4096 200.08064 -815.19955 586.94949 575.877 144.63393 0 -412.94901 513274.99 -514984.7 -448.50658 28409.979 285.3107 0.94374006
- 1320 82.704837 668.21879 1489.4584 199.95295 -821.23962 576.22292 605.97557 140.59647 0 -423.93742 513262.85 -514982.94 -41.054413 28400.286 285.13719 0.9231239
- 1340 83.820401 662.582 1506.0415 202.17916 -843.45952 580.69502 578.24319 144.89986 0 -430.94868 513260.2 -514976.55 977.60126 28392.044 288.28069 1.0060194
- 1360 84.965785 658.24059 1527.9683 205.12273 -869.7277 577.91541 570.19843 152.39114 0 -451.12207 513259.47 -514978.58 371.63239 28390.774 292.47304 1.0318294
- 1380 86.080907 654.92452 1486.6437 199.57509 -831.71915 580.08964 585.152 157.63831 0 -437.00747 513263.59 -514981.18 -247.9673 28392.439 284.5256 1.0911219
- 1400 87.195704 652.93764 1510.6586 202.79899 -857.721 568.92903 573.37125 151.89337 0 -426.43036 513257.39 -514982.88 -51.617883 28392.618 289.11402 1.1268379
- 1420 88.34689 651.93794 1494.4977 200.62946 -842.55979 571.38046 600.63765 145.50987 0 -443.12588 513270.14 -514987.1 743.13616 28392.861 285.98783 1.1924311
- 1440 89.493044 651.84231 1520.3977 204.10641 -868.55537 569.30886 591.50444 144.87083 0 -452.53315 513268.23 -514989.93 461.56063 28397.854 290.94803 1.2038182
- 1460 90.608597 652.79726 1538.7134 206.56522 -885.91619 576.98896 569.0177 144.49629 0 -461.96923 513277.97 -514992.42 -706.12558 28404.942 294.4277 1.2773313
- 1480 91.757208 654.35279 1560.3813 209.47403 -906.02856 573.31257 551.02062 151.79154 0 -471.83285 513285.31 -514995.63 -636.13512 28406.735 298.57005 1.3040147
- 1500 92.886091 656.18474 1535.2238 206.09675 -879.03909 565.77757 581.30733 155.02848 0 -493.04533 513302.18 -514990.29 143.11549 28404.04 293.73748 1.3269254
- 1520 94.042872 658.68485 1540.4536 206.79882 -881.76871 562.4227 566.55678 153.51217 0 -481.25224 513306.12 -514989.13 320.11741 28402.365 294.71422 1.3871403
- 1540 95.163877 662.00561 1525.2953 204.7639 -863.28974 547.96338 591.50659 150.34534 0 -461.18073 513297.4 -514989.32 -131.34055 28402.834 291.79671 1.4143192
- 1560 96.312922 666.1124 1506.6675 202.2632 -840.55513 559.7266 593.99441 157.20165 0 -475.77029 513317.32 -514993.02 -361.762 28402.279 288.23662 1.3888658
- 1580 97.430754 670.56531 1535.7659 206.16953 -865.20063 562.32491 577.33497 164.90914 0 -495.18787 513321.56 -514996.14 281.32907 28399.686 293.815 1.3885206
- 1600 98.548553 676.03467 1559.0361 209.29344 -883.00142 570.63265 568.63747 171.76131 0 -497.53636 513299.62 -514996.12 -83.071675 28398.615 298.25471 1.4380743
- 1620 99.69614 681.61565 1551.6098 208.29649 -869.99417 572.80627 589.25676 175.66645 0 -486.29635 513275.79 -514997.22 -1208.1908 28396.28 296.81124 1.4843702
- 1640 100.81368 687.56466 1565.2232 210.12403 -877.65855 578.7743 586.81939 173.9181 0 -490.97778 513266.56 -514992.76 -587.86248 28386.365 299.44244 1.4342399
- 1660 101.96336 693.76095 1558.3222 209.1976 -864.56124 583.58497 605.24119 171.44101 0 -488.52963 513255.46 -514991.76 335.92415 28373.356 298.0981 1.4841753
- 1680 103.08285 699.76249 1608.1314 215.88426 -908.36892 585.35458 590.64567 171.79357 0 -478.93732 513211.41 -514988.64 91.212095 28363.527 307.67509 1.4177962
- 1700 104.23343 705.16423 1586.5697 212.9897 -881.40546 609.44211 582.01973 172.76356 0 -457.12517 513197.39 -514985.89 -662.76266 28354.912 303.56619 1.3605633
- 1720 105.38429 709.98606 1609.0843 216.01219 -899.09829 612.02708 597.82638 167.68834 0 -444.72348 513153.41 -514985.33 -92.038463 28343.124 307.84128 1.4562833
- 1740 106.50511 714.51622 1579.8945 212.09359 -865.37833 624.49924 619.60972 166.03466 0 -425.9731 513136.37 -514985.92 1173.1099 28332.574 302.27863 1.3790325
- 1760 107.65668 718.07347 1624.056 218.02206 -905.9825 608.96798 597.96224 154.72096 0 -409.37211 513132.37 -514990.63 786.32681 28330.712 310.74964 1.3669913
- 1780 108.77729 720.46707 1606.3817 215.64937 -885.91465 639.71765 615.06161 152.57928 0 -394.48439 513088.38 -514987.17 -271.86201 28334.236 307.3761 1.3327989
- 1800 109.92899 721.98649 1608.1038 215.88055 -886.11732 621.68949 602.68633 163.61329 0 -397.09967 513111.57 -514988.58 587.45646 28336.693 307.73281 1.2707867
- 1820 111.05093 722.92155 1567.2948 210.40212 -844.3732 657.9717 609.80843 174.58395 0 -387.74403 513087.19 -514986.18 1657.5204 28343.522 299.9292 1.2250789
- 1840 112.17289 723.61458 1561.6308 209.64177 -838.01626 621.38222 638.008 181.56394 0 -392.76804 513100.91 -514987.12 951.04423 28360.92 298.8574 1.192447
- 1860 113.32517 724.57888 1559.5079 209.35678 -834.92903 648.61916 621.88348 182.62731 0 -413.59874 513115.13 -514989.59 -474.05956 28382.975 298.4495 1.1946089
- 1880 114.44655 725.74322 1588.6378 213.26733 -862.89459 616.10137 598.6142 185.03327 0 -431.03949 513153.5 -514985.11 326.23753 28401.004 304.06324 1.1258592
- 1900 115.60092 726.63642 1552.6045 208.43002 -825.96805 615.20719 632.90186 175.31959 0 -439.29325 513177.07 -514987.17 1080.7061 28419.738 297.15171 1.1348451
- 1920 116.72882 727.57597 1579.3221 212.01674 -851.74611 606.50987 618.17792 169.75157 0 -442.63284 513179.83 -514983.38 -43.794187 28443.345 302.3028 1.0665772
- 1940 117.88137 728.52961 1573.1141 211.18335 -844.58454 624.72383 626.3057 166.98593 0 -453.41808 513175.12 -514984.3 -900.58801 28464.403 301.13166 1.0223996
- 1960 119.003 728.94698 1626.2629 218.31833 -897.31596 599.28223 602.89095 166.05528 0 -470.08979 513190.07 -514985.52 -260.33773 28477.732 311.33029 0.99933978
- 1980 120.15553 728.20483 1628.3695 218.60113 -900.16467 612.33461 601.10447 163.81406 0 -448.48915 513155.61 -514984.54 821.49207 28488.285 311.74795 0.96708127
- 2000 121.27853 726.32991 1617.7225 217.17182 -891.39259 608.69121 604.99032 169.22497 0 -445.16887 513154.27 -514983.4 -472.67394 28502.073 309.74198 0.88520672
-Loop time of 121.279 on 1 procs for 2000 steps with 3000 atoms
-
-Pair time (%) = 55.4018 (45.6815)
-Bond time (%) = 7.86978 (6.48901)
-Kspce time (%) = 13.9231 (11.4803)
-Neigh time (%) = 2.17099 (1.79008)
-Comm time (%) = 0.43024 (0.354754)
-Outpt time (%) = 0.0126977 (0.0104699)
-Other time (%) = 41.4699 (34.194)
-
-Nlocal: 3000 ave 3000 max 3000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 10468 ave 10468 max 10468 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 662422 ave 662422 max 662422 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 662422
-Ave neighs/atom = 220.807
-Ave special neighs/atom = 10.5
-Neighbor list builds = 63
-Dangerous builds = 0
diff --git a/examples/USER/drude/ethanol/log.ethanol.nh.8Jul15.linux.4 b/examples/USER/drude/ethanol/log.ethanol.nh.8Jul15.linux.4
deleted file mode 100644
index 893c889b8b..0000000000
--- a/examples/USER/drude/ethanol/log.ethanol.nh.8Jul15.linux.4
+++ /dev/null
@@ -1,263 +0,0 @@
-LAMMPS (8 Jul 2015)
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-special_bonds lj/coul 0.0 0.0 0.5
-
-pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
-kspace_style pppm 1.0e-4
-
-read_data data.ethanol
- orthogonal box = (-14.0138 -14.0278 -14.0189) to (14.0169 14.0177 14.0857)
- 1 by 2 by 2 MPI processor grid
- reading atoms ...
- 3000 atoms
- scanning bonds ...
- 5 = max bonds/atom
- scanning angles ...
- 6 = max angles/atom
- scanning dihedrals ...
- 9 = max dihedrals/atom
- reading bonds ...
- 2750 bonds
- reading angles ...
- 3250 angles
- reading dihedrals ...
- 3000 dihedrals
- 5 = max # of 1-2 neighbors
- 6 = max # of 1-3 neighbors
- 10 = max # of 1-4 neighbors
- 11 = max # of special neighbors
-
-
-pair_coeff 1 1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
-pair_coeff 1 2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
-pair_coeff 1 3 lj/cut/coul/long 0.044496 2.958040 # C3H H
-pair_coeff 1 4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
-pair_coeff 1 5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
-pair_coeff 2 2 lj/cut/coul/long 0.065997 3.500000 # CTO CTO
-pair_coeff 2 3 lj/cut/coul/long 0.044496 2.958040 # CTO H
-pair_coeff 2 4 lj/cut/coul/long 0.105921 3.304542 # CTO OH
-pair_coeff 2 5 lj/cut/coul/long 0.000000 0.000000 # CTO HO
-pair_coeff 3 3 lj/cut/coul/long 0.029999 2.500000 # H H
-pair_coeff 3 4 lj/cut/coul/long 0.071413 2.792848 # H OH
-pair_coeff 3 5 lj/cut/coul/long 0.000000 0.000000 # H HO
-pair_coeff 4 4 lj/cut/coul/long 0.169996 3.120000 # OH OH
-pair_coeff 4 5 lj/cut/coul/long 0.000000 0.000000 # OH HO
-pair_coeff 5 5 lj/cut/coul/long 0.000000 0.000000 # HO HO
-pair_coeff * 6*8 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
-pair_coeff 1 1 thole 2.051000
-pair_coeff 1 2 thole 1.580265
-pair_coeff 1 4 thole 1.416087
-pair_coeff 1 6 thole 2.051000
-pair_coeff 1 7 thole 1.580265
-pair_coeff 1 8 thole 1.416087
-pair_coeff 2 2 thole 1.217570
-pair_coeff 2 4 thole 1.091074
-pair_coeff 2 6 thole 1.580265
-pair_coeff 2 7 thole 1.217570
-pair_coeff 2 8 thole 1.091074
-pair_coeff 4 4 thole 0.977720
-pair_coeff 4 6 thole 1.416087
-pair_coeff 4 7 thole 1.091074
-pair_coeff 4 8 thole 0.977720
-pair_coeff 6 6 thole 2.051000
-pair_coeff 6 7 thole 1.580265
-pair_coeff 6 8 thole 1.416087
-pair_coeff 7 7 thole 1.217570
-pair_coeff 7 8 thole 1.091074
-pair_coeff 8 8 thole 0.977720
-
-group gETHANOL molecule 1:250
-3000 atoms in group gETHANOL
-group gATOMS type 1 2 3 4 5
-2250 atoms in group gATOMS
-group gDRUDES type 6 7 8
-750 atoms in group gDRUDES
-
-
-neighbor 2.0 bin
-
-variable vTEMP equal 300.0
-variable vTEMP_D equal 1.0
-variable vPRESS equal 1.0
-
-velocity gATOMS create ${vTEMP} 12345
-velocity gATOMS create 300 12345
-velocity gDRUDES create ${vTEMP_D} 12345
-velocity gDRUDES create 1 12345
-
-fix fDRUDE all drude C C N C N D D D
-
-fix fSHAKE gATOMS shake 0.0001 20 0 b 2 3 5
- 250 = # of size 2 clusters
- 250 = # of size 3 clusters
- 250 = # of size 4 clusters
- 0 = # of frozen angles
-
-comm_modify vel yes
-compute cTEMP_ATOM gATOMS temp
-compute cTEMP all temp/drude
-
-fix fDTDIR all drude/transform/direct
-fix fNPT gATOMS npt temp ${vTEMP} ${vTEMP} 100 iso ${vPRESS} ${vPRESS} 500
-fix fNPT gATOMS npt temp 300 ${vTEMP} 100 iso ${vPRESS} ${vPRESS} 500
-fix fNPT gATOMS npt temp 300 300 100 iso ${vPRESS} ${vPRESS} 500
-fix fNPT gATOMS npt temp 300 300 100 iso 1 ${vPRESS} 500
-fix fNPT gATOMS npt temp 300 300 100 iso 1 1 500
-fix_modify fNPT temp cTEMP_ATOM press thermo_press
-WARNING: Temperature for fix modify is not for group all (../fix_nh.cpp:1349)
-fix fNVT gDRUDES nvt temp ${vTEMP_D} ${vTEMP_D} 100.0
-fix fNVT gDRUDES nvt temp 1 ${vTEMP_D} 100.0
-fix fNVT gDRUDES nvt temp 1 1 100.0
-fix fDTINV all drude/transform/inverse
-
-thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
-thermo 20
-
-timestep 0.5
-run 2000
-PPPM initialization ...
- G vector (1/distance) = 0.379738
- grid = 30 30 30
- stencil order = 5
- estimated absolute RMS force accuracy = 0.0289979
- estimated relative force accuracy = 8.73262e-05
- using double precision FFTs
- 3d grid and FFT values/proc = 17908 7200
-Rebuild special list taking Drude particles into account
-Old max number of 1-2 to 1-4 neighbors: 11
-New max number of 1-2 to 1-4 neighbors: 11 (+0)
-Neighbor list info ...
- 2 neighbor list requests
- update every 1 steps, delay 10 steps, check yes
- master list distance cutoff = 10
-Memory usage per processor = 13.7041 Mbytes
-Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume cTEMP[1] cTEMP[2]
- 0 0 13868.828 2013.3852 270.28772 11855.443 3145.896 51.880809 0.00019113234 0 8481.5109 514734.14 -514557.98 170217.61 22094.109 381.62759 10.134301
- 20 0.48582006 11385.192 5995.2334 804.83256 5389.9589 2039.7325 2312.5375 131.6961 0 1710.3266 514098.34 -514902.67 75867.639 22408.275 975.26848 406.07565
- 40 0.99611902 9812.3727 6009.1747 806.70411 3803.198 1442.3489 1826.1439 275.19367 0 1288.2864 513934.98 -514963.76 48675.043 22980.115 1057.0177 221.56359
- 60 1.4878449 8857.9452 5779.5973 775.8844 3078.348 1190.8978 1938.6134 328.6837 0 619.31805 513970.98 -514970.15 39710.611 23440.966 1050.9011 133.14424
- 80 1.9926319 8115.7842 5997.9225 805.19356 2117.8617 901.84105 1587.5472 325.40763 0 288.34562 513957.43 -514942.71 37588.95 23834.833 1111.65 89.05492
- 100 2.476769 7496.2555 5770.3833 774.64747 1725.8722 829.63908 1420.6659 325.4016 0 62.343573 514051.62 -514963.79 27294.064 24225.918 1080.2687 60.498473
- 120 2.9719281 6986.5933 5396.9479 724.51547 1589.6454 678.24993 1535.5197 325.88462 0 -9.6649715 514027.05 -514967.4 21720.902 24578.195 1016.3014 42.715633
- 140 3.4472849 6549.0004 5126.6341 688.22709 1422.3663 724.95473 1477.7714 315.11964 0 -99.456489 513960.58 -514956.6 19747.305 24877.008 969.51239 30.977084
- 160 3.8980451 6131.3313 5000.4421 671.2864 1130.8892 703.24856 1302.1192 314.93994 0 -258.4539 514042.28 -514973.25 23050.008 25142.654 948.73049 23.021804
- 180 4.3219371 5749.9765 4700.9451 631.0803 1049.0314 674.94524 1301.4114 310.04938 0 -326.73679 514044.26 -514954.9 14225.484 25400.048 893.75892 17.322075
- 200 4.740237 5429.6012 4392.5738 589.68286 1037.0274 612.00109 1296.2432 303.16019 0 -300.38659 514093.7 -514967.69 10835.073 25622.866 836.16806 13.764486
- 220 5.15255 5133.8314 4290.7369 576.01173 843.09448 572.5199 1261.8055 289.99074 0 -383.71584 514078.3 -514975.81 12509.825 25814.229 817.78562 11.104636
- 240 5.5619049 4850.3859 4120.3634 553.13987 730.0225 553.79223 1263.6533 278.92141 0 -487.76524 514091.35 -514969.93 10891.878 25996.167 785.87197 9.3607763
- 260 5.9694359 4583.988 3911.0361 525.03865 672.95183 541.52258 1175.1553 273.43363 0 -475.23639 514139.68 -514981.61 8086.1508 26168.96 746.55574 7.4653781
- 280 6.3831999 4349.2238 3692.2792 495.67153 656.94461 598.81909 1148.0997 278.87809 0 -444.09603 514045.38 -514970.13 5124.6371 26323.056 705.04252 6.4783461
- 300 6.8002019 4128.9011 3579.5067 480.53234 549.39444 584.0659 1089.513 267.69426 0 -456.87099 514043.55 -514978.56 8350.7748 26456.831 683.94371 5.2650989
- 320 7.2020841 3913.7715 3456.9151 464.07498 456.85644 556.31985 1103.3901 263.8886 0 -485.54294 514000.27 -514981.47 9117.645 26592.844 660.74075 4.5694128
- 340 7.614501 3712.7165 3258.4132 437.42702 454.30329 533.72422 1069.0449 271.85681 0 -454.53938 514001.97 -514967.75 7187.6789 26736.819 622.98237 3.8812925
- 360 8.0251679 3533.3831 3024.1004 405.97159 509.28269 522.55432 1104.3208 276.30864 0 -456.06652 514036.53 -514974.36 4554.9866 26876.658 578.3118 3.3031414
- 380 8.4368989 3367.1791 2971.2717 398.87959 395.90735 508.27248 1059.2247 257.85692 0 -499.68504 514032.55 -514962.31 5645.8885 27002.069 568.38697 2.8305185
- 400 8.841274 3204.9102 2874.2407 385.85361 330.66952 543.884 1018.8809 231.07032 0 -519.33317 514029.07 -514972.9 7250.7314 27123.905 549.89185 2.58326
- 420 9.2528131 3050.6946 2776.6047 372.74643 274.08991 517.42853 953.07588 226.06762 0 -505.60561 514057.02 -514973.9 4026.258 27250.314 531.28072 2.3360857
- 440 9.6643951 2916.2842 2640.2367 354.43965 276.04748 507.06285 983.97334 236.01271 0 -534.64347 514059.65 -514976.01 1708.7076 27364.195 505.24986 2.0765971
- 460 10.070477 2787.525 2609.5902 350.3255 177.93484 485.64382 933.57906 234.95019 0 -560.61753 514069.83 -514985.45 3400.5283 27458.081 499.48921 1.8097272
- 480 10.475857 2662.4983 2514.1778 337.51682 148.3205 464.67048 928.2622 239.37954 0 -570.38391 514070.86 -514984.47 5084.8137 27547.559 481.26939 1.6441432
- 500 10.904204 2540.5544 2433.5504 326.69297 107.00399 473.29419 888.73276 239.40578 0 -565.68691 514057.33 -514986.07 3134.3575 27643.279 465.87938 1.4891037
- 520 11.343421 2432.2068 2375.3395 318.87842 56.867315 460.28707 838.60936 229.00812 0 -579.13202 514093.74 -514985.64 468.2212 27732.471 454.76741 1.3789343
- 540 11.792302 2328.8171 2275.0598 305.41633 53.757301 473.0817 875.54202 220.60952 0 -604.11383 514075.79 -514987.16 2632.7729 27804.408 435.55777 1.3457292
- 560 12.22888 2228.6146 2278.324 305.85454 -49.709377 455.5848 820.87873 215.10398 0 -604.72916 514052.45 -514989 3784.1433 27875.141 436.27421 1.1341637
- 580 12.654423 2134.4153 2127.9966 285.67378 6.418699 480.68271 836.79983 219.13997 0 -563.30761 514019.28 -514986.18 1359.5795 27951.068 407.46389 1.1159357
- 600 13.083667 2048.478 2102.9555 282.31212 -54.477504 486.30135 796.43014 225.04094 0 -574.89912 514003.04 -514990.39 -91.420338 28017.963 402.69778 1.0358317
- 620 13.5203 1967.44 2048.4369 274.99325 -80.99691 477.38009 786.20772 223.98767 0 -570.14552 513997.92 -514996.35 1828.852 28070.312 392.2522 1.022388
- 640 13.946543 1888.1309 1981.5653 266.01604 -93.434406 482.74621 801.17707 222.68721 0 -557.43764 513952.32 -514994.92 3812.5405 28123.574 379.47281 0.92888841
- 660 14.383896 1813.0614 1959.0076 262.98777 -145.94621 498.24936 750.64093 217.17501 0 -556.66175 513938.55 -514993.9 1151.2704 28187.531 375.17051 0.8773937
- 680 14.80455 1744.8321 1911.6727 256.63328 -166.84059 497.04089 725.18698 211.02114 0 -553.89822 513944.3 -514990.49 108.9445 28245.999 366.1283 0.80270876
- 700 15.246875 1678.1628 1915.389 257.13218 -237.22624 490.51443 719.69473 202.03683 0 -569.53274 513909.13 -514989.07 2213.2168 28294.676 366.86695 0.74153849
- 720 15.683303 1612.159 1862.0857 249.97646 -249.9267 500.42186 728.44302 190.2785 0 -551.64436 513871.73 -514989.15 3052.5153 28347.921 356.64838 0.74199104
- 740 16.103407 1549.912 1792.3564 240.61562 -242.44438 497.29156 738.60345 175.54129 0 -547.7015 513880.63 -514986.81 737.97658 28409.346 343.29706 0.70477013
- 760 16.533572 1493.1418 1799.8951 241.62766 -306.75333 503.57865 709.28516 169.31508 0 -559.17797 513862.16 -514991.92 -783.64904 28463.359 344.75876 0.66625709
- 780 16.963103 1437.0356 1824.9946 244.99715 -387.959 510.43018 661.31998 170.2197 0 -556.60498 513818.25 -514991.58 1267.2099 28503.341 349.56422 0.68065257
- 800 17.384911 1382.5837 1736.8044 233.15801 -354.22065 514.28158 697.39733 172.11237 0 -554.93413 513805.74 -514988.82 1744.7575 28543.482 332.66462 0.66506284
- 820 17.818295 1332.0449 1690.9863 227.00714 -358.94137 509.37962 686.56323 172.95557 0 -552.94994 513815.42 -514990.31 -146.04099 28586.704 323.91181 0.59356692
- 840 18.239769 1285.5293 1685.7656 226.30629 -400.23625 507.19659 662.75791 170.55111 0 -559.5183 513807.26 -514988.49 -690.12588 28621.306 322.90879 0.59871543
- 860 18.672279 1239.7943 1704.6913 228.84697 -464.89697 495.88249 658.89516 170.34465 0 -574.82534 513772.88 -514988.07 747.30519 28645.706 326.53407 0.60529545
- 880 19.094243 1195.2074 1673.5516 224.66662 -478.34417 498.99767 648.88222 170.51909 0 -557.50585 513743.81 -514983.05 1172.8191 28670.55 320.57923 0.57095732
- 900 19.530344 1153.213 1639.9317 220.1533 -486.71872 502.48114 643.51414 178.70544 0 -556.38218 513730.3 -514985.34 -511.40662 28697.799 314.13852 0.56091919
- 920 19.954644 1114.1622 1615.9735 216.93702 -501.81127 514.7973 630.19712 179.3982 0 -549.54237 513714.55 -514991.21 -1422.316 28716.8 309.53594 0.58362776
- 940 20.390261 1076.2212 1626.9734 218.41371 -550.75226 512.58732 621.31396 171.70796 0 -553.00677 513686.03 -514989.39 298.59388 28723.942 311.66248 0.54203006
- 960 20.813949 1040.0451 1613.5266 216.60854 -573.48149 511.51922 601.98585 170.02867 0 -546.21382 513682.83 -514993.63 795.90454 28731.424 309.06864 0.57947773
- 980 21.252467 1005.5683 1568.0671 210.50581 -562.49882 514.83412 629.32638 175.23649 0 -544.55558 513654.63 -514991.97 -1246.8402 28741.467 300.36369 0.55676445
- 1000 21.687328 973.43654 1565.2947 210.13362 -591.85814 505.31069 600.76156 165.13032 0 -554.93709 513685.33 -514993.45 -1299.6769 28742.033 299.8319 0.55747244
- 1020 22.104826 942.30585 1571.1252 210.91634 -628.81931 506.25625 614.52982 152.39206 0 -569.20109 513660.58 -514993.37 -197.40138 28733.481 300.94692 0.5637722
- 1040 22.524452 912.01118 1595.3373 214.16671 -683.32616 489.65166 569.71087 159.37841 0 -590.61264 513680.34 -514991.8 467.8096 28724.925 305.59134 0.55703469
- 1060 22.949422 883.20635 1542.2363 207.03814 -659.02996 503.02658 589.43979 165.92415 0 -599.75711 513674.6 -514992.27 -2148.0784 28718.444 295.39616 0.59339691
- 1080 23.371693 856.19688 1533.476 205.86212 -677.27914 507.92146 576.49892 168.14482 0 -578.48635 513634.3 -514985.66 -1762.3643 28699.157 293.71591 0.59543987
- 1100 23.796874 831.36718 1484.0494 199.22681 -652.68218 514.09435 608.64804 163.13622 0 -567.49464 513613.56 -514984.63 33.441222 28670.69 284.23352 0.61219688
- 1120 24.215957 808.52756 1520.8457 204.16656 -712.31817 513.70662 561.61909 163.36198 0 -559.46566 513591.68 -514983.22 -310.69178 28645.197 291.28494 0.61812087
- 1140 24.641242 786.87445 1489.3947 199.9444 -702.52028 523.97711 584.65081 162.32286 0 -549.07998 513560 -514984.39 -1685.574 28620.442 285.24697 0.63849523
- 1160 25.055568 766.64827 1508.2693 202.47822 -741.62101 514.35266 584.91055 152.45332 0 -535.165 513525.54 -514983.72 -1901.0493 28587.357 288.85135 0.67096559
- 1180 25.482658 749.02928 1511.1172 202.86054 -762.08788 536.05747 571.22043 147.19144 0 -519.37083 513485.14 -514982.32 866.88063 28547.627 289.37844 0.71496578
- 1200 25.894749 733.35099 1503.6268 201.85499 -770.27581 533.87098 589.37041 152.16808 0 -519.57804 513457.84 -514983.94 14.805399 28517.39 287.93411 0.73458768
- 1220 26.325628 718.27504 1498.0867 201.11126 -779.81165 559.91487 564.18647 156.27378 0 -507.13199 513432.42 -514985.48 -1279.1075 28491.202 286.86673 0.74700594
- 1240 26.738918 704.4507 1488.7649 199.85985 -784.31417 566.05166 579.79847 161.35046 0 -468.44357 513361.55 -514984.62 -53.3159 28461.135 285.06732 0.77592838
- 1260 27.171522 693.03769 1494.1149 200.57807 -801.07721 573.62194 573.3094 158.43371 0 -453.27917 513333.62 -514986.78 977.9179 28434.863 286.07064 0.82794452
- 1280 27.586875 683.35215 1479.0049 198.54962 -795.65277 580.54264 596.95031 153.53994 0 -437.44286 513297.62 -514986.86 808.24663 28418.774 283.16101 0.85830865
- 1300 28.005456 675.21985 1490.3973 200.079 -815.1775 586.97926 575.85031 144.74048 0 -412.9591 513274.88 -514984.67 -448.16581 28409.96 285.30833 0.9437975
- 1320 28.436763 668.22782 1489.1302 199.90889 -820.90236 576.19343 605.89694 140.779 0 -423.95547 513263.1 -514982.91 -40.766531 28400.261 285.0744 0.92283057
- 1340 28.854671 662.60827 1506.0283 202.17738 -843.42002 580.70797 578.1842 144.8341 0 -430.96333 513260.37 -514976.56 977.60336 28392.015 288.27815 1.0060347
- 1360 29.284718 658.23752 1527.6526 205.08035 -869.41511 577.91716 570.16602 152.14574 0 -451.11548 513260.04 -514978.56 374.82603 28390.744 292.41271 1.031412
- 1380 29.707547 654.96847 1486.4979 199.55551 -831.52939 580.08595 585.05597 157.33942 0 -437.07207 513264.24 -514981.18 -245.84993 28392.431 284.49746 1.0915693
- 1400 30.132399 652.9829 1510.7519 202.81151 -857.76902 568.8718 573.40304 151.53282 0 -426.40132 513257.71 -514982.89 -48.059208 28392.645 289.13172 1.1272637
- 1420 30.56509 652.00089 1494.6519 200.65015 -842.65097 571.38637 600.46686 145.25854 0 -443.09809 513270.44 -514987.1 744.84418 28392.941 286.01743 1.1922923
- 1440 30.993519 651.93656 1520.3356 204.09807 -868.39904 569.20772 591.53184 144.73613 0 -452.45231 513268.58 -514990 462.47894 28397.996 290.93612 1.2038241
- 1460 31.413554 652.8797 1538.7905 206.57555 -885.91076 576.968 569.3361 144.29397 0 -461.95958 513278 -514992.55 -703.88926 28405.143 294.44272 1.2767432
- 1480 31.854234 654.43984 1560.998 209.55681 -906.55813 573.32119 550.83703 151.55603 0 -471.87704 513285.3 -514995.69 -634.5939 28407.003 298.6883 1.3039308
- 1500 32.258767 656.25668 1535.2085 206.0947 -878.95186 565.7821 581.34544 155.11099 0 -493.26681 513302.34 -514990.27 141.09795 28404.376 293.73526 1.3252685
- 1520 32.667376 658.76245 1540.1255 206.75478 -881.36305 562.28162 566.2439 153.62339 0 -481.21787 513306.74 -514989.04 320.45957 28402.754 294.65144 1.3869014
- 1540 33.067487 662.13708 1524.8473 204.70375 -862.71024 547.98628 591.76817 150.15973 0 -460.97843 513297.6 -514989.25 -130.86158 28403.27 291.71099 1.413931
- 1560 33.480413 666.19858 1506.8716 202.29059 -840.67298 559.57219 594.04584 156.75269 0 -475.69342 513317.61 -514992.96 -357.4244 28402.761 288.27566 1.3890257
- 1580 33.881172 670.71346 1535.3958 206.11984 -864.68236 562.04024 577.64202 164.82634 0 -495.24757 513322.21 -514996.15 278.58466 28400.233 293.74325 1.3903967
- 1600 34.282713 676.13061 1559.338 209.33397 -883.20743 570.25038 568.59163 172.20015 0 -497.5923 513299.59 -514996.24 -86.394917 28399.201 298.31271 1.4378209
- 1620 34.693053 681.80099 1552.6868 208.44108 -870.88582 572.69475 589.3952 176.11924 0 -485.89655 513274.18 -514997.38 -1204.2981 28396.883 297.01677 1.4865321
- 1640 35.094327 687.72244 1565.9114 210.21642 -878.189 578.48421 587.25138 174.28163 0 -490.691 513265.29 -514992.8 -581.44816 28387.006 299.57429 1.4344443
- 1660 35.50466 693.90688 1558.2867 209.19283 -864.37979 583.51938 605.39763 171.58103 0 -488.26355 513255.15 -514991.76 341.26177 28374.079 298.09208 1.4823162
- 1680 35.905614 699.81947 1608.5571 215.9414 -908.73759 585.45342 590.42357 171.65094 0 -478.75081 513211.28 -514988.8 77.131096 28364.346 307.75695 1.4172031
- 1700 36.320681 705.27021 1587.164 213.06948 -881.89376 609.44479 581.8672 172.3033 0 -457.17018 513197.71 -514986.05 -666.39751 28355.734 303.6806 1.3594258
- 1720 36.728727 710.00906 1608.1379 215.88513 -898.12885 612.49125 598.01777 167.03198 0 -445.09105 513154.85 -514985.42 -87.720392 28343.913 307.66062 1.454487
- 1740 37.130271 714.53567 1580.0753 212.11786 -865.53967 624.57295 619.34825 165.15138 0 -426.77348 513138.14 -514985.98 1176.8164 28333.357 302.31339 1.3787996
- 1760 37.542675 718.03805 1624.8218 218.12487 -906.78379 608.77029 596.31671 153.7484 0 -409.62158 513134.59 -514990.59 800.3654 28331.535 310.89569 1.3688034
- 1780 37.943518 720.37511 1609.0275 216.00455 -888.65236 640.15257 613.63079 151.83793 0 -394.53333 513087.34 -514987.08 -257.84624 28335.192 307.88341 1.3325434
- 1800 38.353172 721.7956 1606.901 215.71908 -885.1054 621.86791 602.54827 163.37359 0 -396.5738 513111.86 -514988.19 600.83028 28337.874 307.50221 1.2708112
- 1820 38.755103 722.6791 1563.6639 209.9147 -840.98481 658.28036 609.55302 175.97253 0 -386.62661 513087.76 -514985.92 1673.6509 28345.014 299.23272 1.2261086
- 1840 39.156883 723.36526 1560.0643 209.43147 -836.69905 621.56238 639.2919 183.25684 0 -391.12333 513097.3 -514986.98 948.98786 28362.795 298.55837 1.1894608
- 1860 39.568864 724.34062 1560.3485 209.46963 -836.00792 648.95076 621.00344 183.45409 0 -412.61997 513112.89 -514989.69 -494.41519 28385.176 298.60946 1.1973936
- 1880 39.96934 725.55016 1589.2514 213.34971 -863.70126 617.1181 598.13412 185.78351 0 -430.81566 513151.32 -514985.25 301.61577 28403.364 304.1812 1.1250834
- 1900 40.379241 726.4494 1555.4145 208.80726 -828.96513 616.25066 631.90687 175.77829 0 -439.44651 513173.5 -514986.96 1079.4893 28422.072 297.69125 1.1328664
- 1920 40.778163 727.328 1577.4105 211.76012 -850.08251 606.30559 616.55697 170.46944 0 -442.17245 513181.84 -514983.08 4.4471417 28445.679 301.93699 1.065083
- 1940 41.186491 728.19228 1574.1105 211.3171 -845.91818 625.03022 624.89302 167.86917 0 -451.74938 513172.29 -514984.25 -891.08022 28467.03 301.3211 1.026012
- 1960 41.58233 728.61768 1624.4163 218.07043 -895.79862 599.93561 599.92993 167.38843 0 -465.99755 513188.14 -514985.2 -216.32489 28480.762 310.97645 0.99894847
- 1980 41.996931 727.92162 1627.8345 218.52931 -899.91293 612.92861 601.82319 165.16403 0 -447.59836 513151.59 -514983.82 865.41931 28491.981 311.64212 0.97473559
- 2000 42.398021 726.10625 1615.3704 216.85607 -889.26418 609.59944 604.55036 169.50136 0 -443.24252 513152.61 -514982.28 -436.06261 28506.736 309.2898 0.88821892
-Loop time of 42.3981 on 4 procs for 2000 steps with 3000 atoms
-
-Pair time (%) = 14.495 (34.1878)
-Bond time (%) = 2.06082 (4.86065)
-Kspce time (%) = 7.76109 (18.3053)
-Neigh time (%) = 0.634993 (1.49769)
-Comm time (%) = 1.07386 (2.53281)
-Outpt time (%) = 0.0100121 (0.0236145)
-Other time (%) = 16.3623 (38.5921)
-
-Nlocal: 750 ave 774 max 711 min
-Histogram: 1 0 0 0 0 0 1 0 1 1
-Nghost: 5796.5 ave 5864 max 5731 min
-Histogram: 1 0 0 1 0 0 1 0 0 1
-Neighs: 165579 ave 169096 max 157793 min
-Histogram: 1 0 0 0 0 0 0 0 1 2
-
-Total # of neighbors = 662315
-Ave neighs/atom = 220.772
-Ave special neighs/atom = 10.5
-Neighbor list builds = 63
-Dangerous builds = 0
diff --git a/examples/USER/drude/swm4-ndp/log.27Nov18.swm4-ndp.lang.g++.1 b/examples/USER/drude/swm4-ndp/log.27Nov18.swm4-ndp.lang.g++.1
new file mode 100644
index 0000000000..f68de51a79
--- /dev/null
+++ b/examples/USER/drude/swm4-ndp/log.27Nov18.swm4-ndp.lang.g++.1
@@ -0,0 +1,246 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+special_bonds lj/coul 0.0 0.0 0.5
+
+pair_style lj/cut/coul/long 12.0 12.0
+kspace_style pppm 1.0e-3
+
+comm_modify vel yes
+read_data data.swm4-ndp
+ orthogonal box = (-12 -12 -12) to (12 12 12)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 2500 atoms
+ scanning bonds ...
+ 1 = max bonds/atom
+ scanning angles ...
+ 1 = max angles/atom
+ reading bonds ...
+ 2000 bonds
+ reading angles ...
+ 500 angles
+ 4 = max # of 1-2 neighbors
+ 3 = max # of 1-3 neighbors
+ 3 = max # of 1-4 neighbors
+ 4 = max # of special neighbors
+
+pair_coeff 1 1 0.210939 3.183950 # ODw ODw
+pair_coeff * 2* 0.000000 0.0
+
+group ATOMS type 1:3
+2000 atoms in group ATOMS
+group CORES type 1
+500 atoms in group CORES
+group DRUDES type 4
+500 atoms in group DRUDES
+
+variable TK equal 300.0
+variable TDK equal 1.0
+variable PBAR equal 1.0
+
+neighbor 2.0 bin
+
+timestep 1.0
+
+fix DRUDE all drude C N N D
+
+velocity ATOMS create ${TK} 12345
+velocity ATOMS create 300 12345
+velocity DRUDES create ${TDK} 12345
+velocity DRUDES create 1 12345
+
+delete_bonds ATOMS multi
+PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
+ G vector (1/distance) = 0.217457
+ grid = 10 10 10
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.197288
+ estimated relative force accuracy = 0.000594128
+ using double precision FFTs
+ 3d grid and FFT values/proc = 3375 1000
+Rebuild special list taking Drude particles into account
+Old max number of 1-2 to 1-4 neighbors: 4
+New max number of 1-2 to 1-4 neighbors: 4 (+0)
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 14
+ ghost atom cutoff = 14
+ binsize = 7, bins = 4 4 4
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/cut/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+ 2000 total bonds, 500 turned on, 1500 turned off
+ 500 total angles, 0 turned on, 500 turned off
+ 0 total dihedrals, 0 turned on, 0 turned off
+ 0 total impropers, 0 turned on, 0 turned off
+
+fix TEMP all langevin/drude ${TK} 100. 1256 ${TDK} 20. 13977 zero yes
+fix TEMP all langevin/drude 300 100. 1256 ${TDK} 20. 13977 zero yes
+fix TEMP all langevin/drude 300 100. 1256 1 20. 13977 zero yes
+fix NPH ATOMS rigid/nph/small molecule iso ${PBAR} ${PBAR} 500.
+fix NPH ATOMS rigid/nph/small molecule iso 1 ${PBAR} 500.
+fix NPH ATOMS rigid/nph/small molecule iso 1 1 500.
+500 rigid bodies with 2000 atoms
+ 0.832099 = max distance from body owner to body atom
+fix NVE DRUDES nve
+
+compute TEMP all temp/drude
+
+thermo_style custom step cpu etotal ke pe ebond eangle evdwl ecoul elong press vol temp c_TEMP[1] c_TEMP[2]
+thermo 20
+
+run 2000
+PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
+ G vector (1/distance) = 0.217457
+ grid = 10 10 10
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.197288
+ estimated relative force accuracy = 0.000594128
+ using double precision FFTs
+ 3d grid and FFT values/proc = 3375 1000
+Per MPI rank memory allocation (min/avg/max) = 36.15 | 36.15 | 36.15 Mbytes
+Step CPU TotEng KinEng PotEng E_bond E_angle E_vdwl E_coul E_long Press Volume Temp c_TEMP[1] c_TEMP[2]
+ 0 0 4568.0415 903.41148 3664.63 623.46454 0 2890.2449 157955.66 -157804.74 244591.08 13824 202.18534 295.64644 14.858785
+ 20 1.2941742 2882.4586 4527.8074 -1645.3488 561.72856 0 600.34616 155114.77 -157922.19 27167.701 14058.741 1013.3326 1438.6699 160.63128
+ 40 2.6812835 1331.3822 3348.9313 -2017.5492 681.52311 0 553.09465 154668.62 -157920.79 17925.928 14484.215 749.4977 1105.2032 36.587791
+ 60 4.0337768 297.35951 2604.4137 -2307.0542 583.99973 0 409.03992 154634.74 -157934.83 13017.752 15026.564 582.87312 864.55899 18.335647
+ 80 5.3483341 -374.31059 2263.3247 -2637.6353 534.80336 0 212.27979 154543.18 -157927.9 6155.9233 15645.855 506.53672 755.45209 7.6929097
+ 100 6.6217718 -905.58895 1911.7191 -2817.308 532.30402 0 87.570164 154497.48 -157934.66 2149.3102 16288.797 427.84665 639.27768 4.1289095
+ 120 7.8588221 -1233.6892 1675.0884 -2908.7776 544.76423 0 59.500422 154422.72 -157935.76 233.49801 16915.818 374.88821 560.54178 2.8313109
+ 140 8.9570706 -1463.4914 1468.7447 -2932.2361 539.69696 0 41.083518 154424.91 -157937.93 -1492.9875 17509.345 328.70809 491.66367 2.1395091
+ 160 10.032995 -1695.7544 1385.9606 -3081.7149 552.9156 0 30.022825 154274.72 -157939.37 -3010.5044 18061.925 310.18082 463.9681 1.9858861
+ 180 11.181687 -1818.1852 1253.1677 -3071.3529 559.57415 0 20.017285 154289.69 -157940.63 -3354.2207 18564.877 280.4615 419.5755 1.6725842
+ 200 12.212811 -1949.6488 1210.0648 -3159.7136 570.0554 0 16.320167 154195.04 -157941.13 -4117.951 19014.456 270.81499 405.06855 1.7662371
+ 220 13.224296 -2031.6068 1148.1459 -3179.7527 598.02848 0 30.832907 154127.13 -157935.75 -4514.6121 19406.767 256.95741 384.33718 1.6839577
+ 240 14.315843 -2118.6272 1120.0031 -3238.6303 613.29235 0 59.889003 154030.6 -157942.41 -4415.1885 19738.97 250.659 374.93927 1.5971322
+ 260 15.300218 -2203.4151 1065.8468 -3269.2619 614.19212 0 77.618884 153980.71 -157941.79 -4563.8872 20011.077 238.53871 356.80712 1.5248251
+ 280 16.273073 -2317.9388 1033.2702 -3351.2091 650.51355 0 126.14935 153811.62 -157939.49 -4722.8063 20224.149 231.248 345.84878 1.5839508
+ 300 17.240341 -2377.6039 992.48386 -3370.0878 688.02302 0 179.7828 153701.2 -157939.1 -4125.8573 20378.438 222.11992 332.08746 1.7406198
+ 320 18.20275 -2419.6151 1023.0261 -3442.6412 720.31006 0 227.7006 153549.39 -157940.04 -4083.286 20479.24 228.95535 342.33558 1.7369708
+ 340 19.161978 -2456.7614 1048.823 -3505.5844 754.12989 0 264.46876 153415.73 -157939.91 -3894.4573 20529.72 234.72874 351.04481 1.6271431
+ 360 20.2149 -2504.7183 1041.9917 -3546.71 785.42914 0 335.38633 153271.5 -157939.03 -3464.0342 20531.324 233.19988 348.66948 1.7942822
+ 380 21.17402 -2596.3611 1000.1227 -3596.4839 825.3161 0 390.15783 153129.43 -157941.39 -3357.8641 20490.649 223.82952 334.61582 1.8092697
+ 400 22.139238 -2666.6886 1006.4834 -3673.172 866.01231 0 422.49717 152978.53 -157940.22 -3329.7321 20411.001 225.25305 336.79329 1.7220591
+ 420 23.107117 -2676.0182 1036.9614 -3712.9796 909.17035 0 490.73558 152826 -157938.88 -2909.4385 20294.307 232.07409 346.93054 1.8970578
+ 440 24.079176 -2731.6451 1054.3541 -3785.9992 935.99044 0 530.99271 152684.71 -157937.69 -2566.5271 20147.069 235.96661 352.81301 1.8018782
+ 460 25.058476 -2808.7306 996.20963 -3804.9403 986.66566 0 582.2501 152565.84 -157939.7 -2490.6211 19973.642 222.95376 333.32458 1.7662208
+ 480 26.045001 -2862.5602 1012.8284 -3875.3886 1005.2147 0 610.1273 152450.46 -157941.19 -2032.2463 19777.578 226.67307 338.84478 1.876307
+ 500 27.043275 -2935.1165 989.42859 -3924.5451 1019.8833 0 633.91479 152362.53 -157940.87 -2210.2423 19561.788 221.43615 331.0551 1.7553824
+ 520 28.052607 -2989.5984 969.48801 -3959.0864 1057.825 0 655.88112 152268.64 -157941.44 -2303.725 19328.454 216.97341 324.39473 1.6968168
+ 540 29.169729 -3036.3745 1016.2059 -4052.5804 1091.3747 0 658.52433 152140.18 -157942.65 -2235.4034 19080.73 227.42896 340.04854 1.7349328
+ 560 30.202366 -3093.8922 946.57093 -4040.4631 1140.9835 0 764.01213 151997.25 -157942.71 -1159.9486 18819.788 211.84452 316.62558 1.85871
+ 580 31.245469 -3165.5156 988.32907 -4153.8446 1198.6661 0 795.79314 151795.81 -157944.12 -1299.7687 18555.467 221.19007 330.67963 1.7685771
+ 600 32.305233 -3193.4945 981.48315 -4174.9776 1207.1636 0 842.25251 151717.63 -157942.02 -845.49527 18290.083 219.65794 328.37122 1.7920774
+ 620 33.378728 -3254.0556 966.92094 -4220.9766 1219.0239 0 848.81235 151653.93 -157942.75 -633.10425 18027.72 216.39889 323.4395 1.8848743
+ 640 34.465769 -3267.9659 1003.5996 -4271.5655 1273.644 0 929.19275 151468.58 -157942.99 146.55456 17770.457 224.60765 335.70351 1.9667214
+ 660 35.565967 -3292.3649 1001.1012 -4293.4661 1299.7838 0 957.48532 151393.06 -157943.79 252.79622 17523.772 224.0485 334.86273 1.9719336
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+ 1720 98.434344 -3893.3744 901.29331 -4794.6677 1574.0498 0 1116.4639 150460.62 -157945.8 58.347282 15588.502 201.71129 301.37785 1.974756
+ 1740 99.650283 -3863.7002 920.58199 -4784.2822 1591.6512 0 1158.7562 150411.66 -157946.35 690.62331 15590.533 206.02814 307.90557 1.8612258
+ 1760 100.86726 -3861.1571 936.31333 -4797.4705 1577.1868 0 1147.145 150425.93 -157947.74 479.33327 15596.819 209.54885 313.12745 1.9725316
+ 1780 102.08407 -3902.9055 937.9542 -4840.8597 1574.1479 0 1089.8436 150439.21 -157944.06 -423.26154 15606.503 209.91608 313.72161 1.8851726
+ 1800 103.30044 -3924.3367 882.83761 -4807.1743 1548.9296 0 1083.4742 150506.67 -157946.25 -165.30212 15613.782 197.58087 295.18333 1.9807824
+ 1820 104.51493 -3933.257 906.13467 -4839.3917 1566.2208 0 1066.4802 150474.1 -157946.19 -704.84936 15618.451 202.7948 303.015 1.948802
+ 1840 105.73189 -3925.7774 886.11608 -4811.8935 1541.3194 0 1071.3574 150522.01 -157946.58 -603.17056 15617.998 198.3146 296.30423 1.9386975
+ 1860 106.94721 -3888.206 921.52432 -4809.7304 1579.4857 0 1109.6812 150447.64 -157946.54 104.6013 15613.197 206.23903 308.2177 1.8692298
+ 1880 108.06014 -3916.0862 918.21234 -4834.2985 1583.1417 0 1094.2365 150433.88 -157945.56 -253.01422 15607.47 205.49781 306.96538 2.1516579
+ 1900 109.27602 -3899.0882 918.64022 -4817.7285 1556.1431 0 1115.1484 150457.92 -157946.94 -143.94816 15600.312 205.59357 307.17307 2.0233622
+ 1920 110.49415 -3920.9798 896.1905 -4817.1703 1548.5569 0 1085.0712 150496.68 -157947.48 -337.28194 15592.107 200.56927 299.64783 2.0110119
+ 1940 111.71421 -3968.3536 874.10309 -4842.4567 1572.4606 0 1094.9587 150436.32 -157946.19 -303.02321 15581.696 195.62607 292.28508 1.9167899
+ 1960 112.93472 -3934.8475 883.5952 -4818.4427 1591.4146 0 1141.0692 150394.9 -157945.83 393.7304 15568.475 197.75042 295.48636 1.883029
+ 1980 114.15483 -3907.4423 937.55746 -4844.9997 1643.691 0 1216.6376 150240.27 -157945.59 815.94743 15556.713 209.82728 313.50122 2.0597469
+ 2000 115.37626 -3925.4165 915.08958 -4840.506 1623.4406 0 1190.2236 150292.14 -157946.31 519.99833 15550.966 204.79893 305.95187 2.083444
+Loop time of 115.376 on 1 procs for 2000 steps with 2500 atoms
+
+Performance: 1.498 ns/day, 16.024 hours/ns, 17.335 timesteps/s
+99.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 97.091 | 97.091 | 97.091 | 0.0 | 84.15
+Bond | 0.031897 | 0.031897 | 0.031897 | 0.0 | 0.03
+Kspace | 3.7648 | 3.7648 | 3.7648 | 0.0 | 3.26
+Neigh | 10.041 | 10.041 | 10.041 | 0.0 | 8.70
+Comm | 0.79701 | 0.79701 | 0.79701 | 0.0 | 0.69
+Output | 0.0071344 | 0.0071344 | 0.0071344 | 0.0 | 0.01
+Modify | 3.5966 | 3.5966 | 3.5966 | 0.0 | 3.12
+Other | | 0.0467 | | | 0.04
+
+Nlocal: 2500 ave 2500 max 2500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 21222 ave 21222 max 21222 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 2.30826e+06 ave 2.30826e+06 max 2.30826e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 2308257
+Ave neighs/atom = 923.303
+Ave special neighs/atom = 4
+Neighbor list builds = 100
+Dangerous builds = 6
+
+Total wall time: 0:01:55
diff --git a/examples/USER/drude/swm4-ndp/log.27Nov18.swm4-ndp.lang.g++.4 b/examples/USER/drude/swm4-ndp/log.27Nov18.swm4-ndp.lang.g++.4
new file mode 100644
index 0000000000..c6a45c4ab5
--- /dev/null
+++ b/examples/USER/drude/swm4-ndp/log.27Nov18.swm4-ndp.lang.g++.4
@@ -0,0 +1,246 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+special_bonds lj/coul 0.0 0.0 0.5
+
+pair_style lj/cut/coul/long 12.0 12.0
+kspace_style pppm 1.0e-3
+
+comm_modify vel yes
+read_data data.swm4-ndp
+ orthogonal box = (-12 -12 -12) to (12 12 12)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 2500 atoms
+ scanning bonds ...
+ 1 = max bonds/atom
+ scanning angles ...
+ 1 = max angles/atom
+ reading bonds ...
+ 2000 bonds
+ reading angles ...
+ 500 angles
+ 4 = max # of 1-2 neighbors
+ 3 = max # of 1-3 neighbors
+ 3 = max # of 1-4 neighbors
+ 4 = max # of special neighbors
+
+pair_coeff 1 1 0.210939 3.183950 # ODw ODw
+pair_coeff * 2* 0.000000 0.0
+
+group ATOMS type 1:3
+2000 atoms in group ATOMS
+group CORES type 1
+500 atoms in group CORES
+group DRUDES type 4
+500 atoms in group DRUDES
+
+variable TK equal 300.0
+variable TDK equal 1.0
+variable PBAR equal 1.0
+
+neighbor 2.0 bin
+
+timestep 1.0
+
+fix DRUDE all drude C N N D
+
+velocity ATOMS create ${TK} 12345
+velocity ATOMS create 300 12345
+velocity DRUDES create ${TDK} 12345
+velocity DRUDES create 1 12345
+
+delete_bonds ATOMS multi
+PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
+ G vector (1/distance) = 0.217457
+ grid = 10 10 10
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.197288
+ estimated relative force accuracy = 0.000594128
+ using double precision FFTs
+ 3d grid and FFT values/proc = 1500 300
+Rebuild special list taking Drude particles into account
+Old max number of 1-2 to 1-4 neighbors: 4
+New max number of 1-2 to 1-4 neighbors: 4 (+0)
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 14
+ ghost atom cutoff = 14
+ binsize = 7, bins = 4 4 4
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/cut/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+ 2000 total bonds, 500 turned on, 1500 turned off
+ 500 total angles, 0 turned on, 500 turned off
+ 0 total dihedrals, 0 turned on, 0 turned off
+ 0 total impropers, 0 turned on, 0 turned off
+
+fix TEMP all langevin/drude ${TK} 100. 1256 ${TDK} 20. 13977 zero yes
+fix TEMP all langevin/drude 300 100. 1256 ${TDK} 20. 13977 zero yes
+fix TEMP all langevin/drude 300 100. 1256 1 20. 13977 zero yes
+fix NPH ATOMS rigid/nph/small molecule iso ${PBAR} ${PBAR} 500.
+fix NPH ATOMS rigid/nph/small molecule iso 1 ${PBAR} 500.
+fix NPH ATOMS rigid/nph/small molecule iso 1 1 500.
+500 rigid bodies with 2000 atoms
+ 0.832099 = max distance from body owner to body atom
+fix NVE DRUDES nve
+
+compute TEMP all temp/drude
+
+thermo_style custom step cpu etotal ke pe ebond eangle evdwl ecoul elong press vol temp c_TEMP[1] c_TEMP[2]
+thermo 20
+
+run 2000
+PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
+ G vector (1/distance) = 0.217457
+ grid = 10 10 10
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.197288
+ estimated relative force accuracy = 0.000594128
+ using double precision FFTs
+ 3d grid and FFT values/proc = 1500 300
+Per MPI rank memory allocation (min/avg/max) = 18.29 | 18.3 | 18.3 Mbytes
+Step CPU TotEng KinEng PotEng E_bond E_angle E_vdwl E_coul E_long Press Volume Temp c_TEMP[1] c_TEMP[2]
+ 0 0 4568.0415 903.41148 3664.63 623.46454 0 2890.2449 157955.66 -157804.74 244591.08 13824 202.18534 295.64644 14.858785
+ 20 0.3966074 2915.1579 4579.5774 -1664.4194 561.91893 0 600.76451 155095.13 -157922.23 27379.771 14058.574 1024.9188 1455.9194 160.86778
+ 40 0.81358027 1320.1722 3337.6372 -2017.4651 726.83344 0 585.5439 154587.28 -157917.12 18749.425 14485.651 746.97006 1101.4061 36.530914
+ 60 1.2173033 284.06793 2671.4324 -2387.3645 575.54155 0 387.8792 154580.74 -157931.53 12104.74 15031.425 597.87206 886.98502 18.450412
+ 80 1.6120358 -462.53073 2214.284 -2676.8148 560.36346 0 254.65244 154447.22 -157939.05 6285.2446 15651.216 495.56131 739.13811 7.4024414
+ 100 1.9901412 -965.1962 1839.8309 -2805.0271 544.5953 0 115.80813 154469.59 -157935.02 2361.9408 16295.72 411.75794 615.12768 4.1969771
+ 120 2.4076366 -1316.6354 1649.5851 -2966.2205 554.66642 0 50.928948 154365.49 -157937.3 -493.85718 16925.293 369.18054 552.03453 2.7331858
+ 140 2.7559175 -1590.9197 1440.667 -3031.5867 526.07695 0 -24.440541 154404.35 -157937.57 -2586.3198 17517.285 322.42423 482.1612 2.2975751
+ 160 3.1113834 -1742.3406 1326.8813 -3069.2219 539.49038 0 -43.846686 154369.1 -157933.96 -3549.2199 18059.707 296.95875 444.11027 2.0644718
+ 180 3.4379854 -1895.133 1224.1815 -3119.3145 555.27915 0 -18.261199 154275.94 -157932.27 -3762.2323 18545.519 273.97433 409.78407 1.8069068
+ 200 3.772357 -2004.4681 1176.8827 -3181.3508 565.04401 0 0.21397152 154190.38 -157936.99 -4346.6082 18973.343 263.38877 393.94854 1.740057
+ 220 4.0741081 -2094.1886 1098.386 -3192.5745 592.45711 0 36.50232 154113.36 -157934.89 -4135.0776 19341.735 245.82103 367.67719 1.6170754
+ 240 4.3758588 -2178.9977 1086.8337 -3265.8313 617.63759 0 96.837785 153957.25 -157937.56 -4121.8002 19651.8 243.23561 363.77451 1.6722528
+ 260 4.6875975 -2264.8204 1078.4367 -3343.2571 663.36053 0 167.77029 153763.13 -157937.51 -3799.2337 19907.053 241.35634 360.97449 1.6377088
+ 280 4.9870708 -2325.8017 1097.4329 -3423.2346 717.74153 0 235.01385 153562.93 -157938.92 -3696.4866 20111.415 245.60773 367.30986 1.7042226
+ 300 5.2866828 -2390.4714 1068.102 -3458.5734 751.64774 0 295.31519 153435.36 -157940.9 -3511.7651 20268.755 239.04342 357.49315 1.6658672
+ 320 5.587172 -2455.1882 1041.7365 -3496.9247 765.89806 0 331.14936 153345 -157938.97 -3020.2521 20383.476 233.14276 348.62201 1.7179837
+ 340 5.8844874 -2536.9586 1050.7417 -3587.7004 793.64691 0 352.69902 153205.76 -157939.81 -3447.4347 20457.614 235.15816 351.64191 1.7214644
+ 360 6.1785333 -2603.5522 966.91828 -3570.4705 819.14562 0 391.00832 153158.88 -157939.51 -3164.7275 20490.766 216.3983 323.52165 1.7255664
+ 380 6.475884 -2594.7716 1024.7965 -3619.5682 836.45788 0 434.31956 153047.12 -157937.46 -2902.8144 20485.924 229.35156 342.91613 1.7641391
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+ 1640 29.770757 -3780.4823 926.08598 -4706.5682 1473.3966 0 1001.2541 150764.99 -157946.2 -267.61953 15664.228 207.25994 309.69886 1.9804041
+ 1660 30.150359 -3781.8554 904.38999 -4686.2453 1480.8669 0 1044.4828 150733.32 -157944.92 334.93631 15626.039 202.40434 302.41882 1.9682532
+ 1680 30.535691 -3806.1604 913.1776 -4719.338 1495.1709 0 1047.1796 150684.96 -157946.64 187.42287 15589.003 204.37102 305.37701 1.9489831
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+ 1720 31.295628 -3842.1369 894.05081 -4736.1877 1523.554 0 1111.0586 150574.13 -157944.93 644.7439 15520.678 200.09041 298.99568 1.8760829
+ 1740 31.688478 -3846.6021 868.65036 -4715.2525 1537.3591 0 1138.8056 150555.14 -157946.56 899.91638 15492.771 194.40573 290.47895 1.8712221
+ 1760 32.046871 -3857.9528 883.26637 -4741.2192 1542.993 0 1087.2616 150575.49 -157946.97 551.51344 15470.089 197.67683 295.29782 2.0345443
+ 1780 32.474213 -3871.4941 935.07928 -4806.5734 1526.7468 0 1036.0478 150576.57 -157945.93 -636.02229 15449.192 209.27266 312.71251 1.9801693
+ 1800 32.86394 -3840.4408 916.271 -4756.7118 1576.9326 0 1100.9058 150511.02 -157945.57 628.83596 15425.726 205.06333 306.41471 1.9480945
+ 1820 33.2544 -3863.8057 928.94676 -4792.7524 1566.8662 0 1091.867 150492.97 -157944.46 127.39479 15404.045 207.90019 310.61713 2.0438685
+ 1840 33.654639 -3866.4315 882.39729 -4748.8287 1571.1231 0 1116.2191 150510.49 -157946.66 775.21837 15384.034 197.48232 295.08631 1.8701078
+ 1860 34.049358 -3854.7362 943.50575 -4798.2419 1598.0765 0 1094.2606 150455.31 -157945.89 -185.76137 15367.771 211.15852 315.55119 1.9664963
+ 1880 34.452703 -3862.4907 910.1166 -4772.6073 1551.4788 0 1069.6982 150551.3 -157945.09 75.157314 15353.364 203.68596 304.30419 2.0643731
+ 1900 34.820253 -3879.6568 921.99593 -4801.6528 1541.8636 0 1071.1404 150530.01 -157944.67 -243.29034 15340.544 206.34458 308.28647 2.0409636
+ 1920 35.24159 -3914.6053 894.91511 -4809.5205 1545.6295 0 1087.8419 150502.25 -157945.24 585.4907 15327.629 200.28384 299.29163 1.8721306
+ 1940 35.641894 -3916.7204 893.69522 -4810.4157 1558.0228 0 1078.6893 150498.47 -157945.6 -213.58892 15315.774 200.01082 298.82901 1.9662798
+ 1960 36.036489 -3916.4155 889.43523 -4805.8507 1569.5342 0 1087.2216 150483.46 -157946.07 197.26075 15304.142 199.05743 297.4414 1.897782
+ 1980 36.439917 -3885.2222 890.76008 -4775.9823 1562.1737 0 1087.3549 150520.37 -157945.88 448.96019 15293.261 199.35393 297.81895 2.0239285
+ 2000 36.842032 -3890.9997 883.71903 -4774.7187 1561.3244 0 1092.1688 150517.76 -157945.97 292.74093 15284.861 197.77813 295.50959 1.9186189
+Loop time of 36.8421 on 4 procs for 2000 steps with 2500 atoms
+
+Performance: 4.690 ns/day, 5.117 hours/ns, 54.286 timesteps/s
+97.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 24.965 | 26.526 | 28.829 | 27.6 | 72.00
+Bond | 0.011653 | 0.012315 | 0.013344 | 0.6 | 0.03
+Kspace | 1.5367 | 3.8315 | 5.3771 | 72.2 | 10.40
+Neigh | 2.6221 | 2.6225 | 2.6227 | 0.0 | 7.12
+Comm | 1.2339 | 1.2536 | 1.2758 | 1.3 | 3.40
+Output | 0.0057538 | 0.0073775 | 0.012186 | 3.2 | 0.02
+Modify | 2.4848 | 2.5068 | 2.5296 | 1.2 | 6.80
+Other | | 0.08209 | | | 0.22
+
+Nlocal: 625 ave 639 max 613 min
+Histogram: 1 1 0 0 0 0 1 0 0 1
+Nghost: 13529.2 ave 13635 max 13449 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+Neighs: 587190 ave 645917 max 526348 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+
+Total # of neighbors = 2348759
+Ave neighs/atom = 939.504
+Ave special neighs/atom = 4
+Neighbor list builds = 102
+Dangerous builds = 7
+
+Total wall time: 0:00:36
diff --git a/examples/USER/drude/swm4-ndp/log.27Nov18.swm4-ndp.nh.g++.1 b/examples/USER/drude/swm4-ndp/log.27Nov18.swm4-ndp.nh.g++.1
new file mode 100644
index 0000000000..54fe5ecb01
--- /dev/null
+++ b/examples/USER/drude/swm4-ndp/log.27Nov18.swm4-ndp.nh.g++.1
@@ -0,0 +1,252 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+special_bonds lj/coul 0.0 0.0 0.5
+
+pair_style lj/cut/coul/long 12.0 12.0
+kspace_style pppm 1.0e-3
+
+read_data data.swm4-ndp
+ orthogonal box = (-12 -12 -12) to (12 12 12)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 2500 atoms
+ scanning bonds ...
+ 1 = max bonds/atom
+ scanning angles ...
+ 1 = max angles/atom
+ reading bonds ...
+ 2000 bonds
+ reading angles ...
+ 500 angles
+ 4 = max # of 1-2 neighbors
+ 3 = max # of 1-3 neighbors
+ 3 = max # of 1-4 neighbors
+ 4 = max # of special neighbors
+
+pair_coeff 1 1 0.210939 3.183950 # ODw ODw
+pair_coeff * 2* 0.000000 0.0
+
+group ATOMS type 1:3
+2000 atoms in group ATOMS
+group CORES type 1
+500 atoms in group CORES
+group DRUDES type 4
+500 atoms in group DRUDES
+
+variable TK equal 300.0
+variable TDK equal 1.0
+variable PBAR equal 1.0
+
+neighbor 2.0 bin
+
+timestep 1.0
+
+fix DRUDE all drude C N N D
+
+velocity ATOMS create ${TK} 12345
+velocity ATOMS create 300 12345
+velocity DRUDES create ${TDK} 12345
+velocity DRUDES create 1 12345
+
+delete_bonds ATOMS multi
+PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
+ G vector (1/distance) = 0.217457
+ grid = 10 10 10
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.197288
+ estimated relative force accuracy = 0.000594128
+ using double precision FFTs
+ 3d grid and FFT values/proc = 3375 1000
+Rebuild special list taking Drude particles into account
+Old max number of 1-2 to 1-4 neighbors: 4
+New max number of 1-2 to 1-4 neighbors: 4 (+0)
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 14
+ ghost atom cutoff = 14
+ binsize = 7, bins = 4 4 4
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/cut/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+ 2000 total bonds, 500 turned on, 1500 turned off
+ 500 total angles, 0 turned on, 500 turned off
+ 0 total dihedrals, 0 turned on, 0 turned off
+ 0 total impropers, 0 turned on, 0 turned off
+
+comm_modify vel yes
+compute TATOM ATOMS temp/com
+compute TEMP all temp/drude
+
+fix DTDIR all drude/transform/direct
+fix RIGID ATOMS rigid/npt/small molecule temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500
+fix RIGID ATOMS rigid/npt/small molecule temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 500
+fix RIGID ATOMS rigid/npt/small molecule temp 300 300 100 iso ${PBAR} ${PBAR} 500
+fix RIGID ATOMS rigid/npt/small molecule temp 300 300 100 iso 1 ${PBAR} 500
+fix RIGID ATOMS rigid/npt/small molecule temp 300 300 100 iso 1 1 500
+500 rigid bodies with 2000 atoms
+ 0.832099 = max distance from body owner to body atom
+fix_modify RIGID temp TATOM press thermo_press
+WARNING: Temperature for fix modify is not for group all (src/RIGID/fix_rigid_nh_small.cpp:1338)
+fix NVT DRUDES nvt temp ${TDK} ${TDK} 100.0
+fix NVT DRUDES nvt temp 1 ${TDK} 100.0
+fix NVT DRUDES nvt temp 1 1 100.0
+fix DTINV all drude/transform/inverse
+
+thermo_style custom step cpu etotal ke pe ebond eangle evdwl ecoul elong press vol temp c_TEMP[1] c_TEMP[2]
+thermo 20
+
+run 2000
+PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
+ G vector (1/distance) = 0.217457
+ grid = 10 10 10
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.197288
+ estimated relative force accuracy = 0.000594128
+ using double precision FFTs
+ 3d grid and FFT values/proc = 3375 1000
+Per MPI rank memory allocation (min/avg/max) = 36.15 | 36.15 | 36.15 Mbytes
+Step CPU TotEng KinEng PotEng E_bond E_angle E_vdwl E_coul E_long Press Volume Temp c_TEMP[1] c_TEMP[2]
+ 0 0 4568.0415 903.41148 3664.63 623.46454 0 2890.2449 157955.66 -157804.74 244591.08 13824 202.18534 295.64644 14.858785
+ 20 1.3635511 3742.6843 5338.7884 -1596.1041 567.30749 0 662.23765 155098.37 -157924.01 31679.425 13979.574 1194.8318 1690.2246 201.65659
+ 40 2.8319206 2752.8326 4407.7651 -1654.9326 793.00136 0 870.3308 154593.76 -157912.03 27394.569 14278.56 986.46689 1450.7477 55.932383
+ 60 4.2769592 1995.5898 3982.037 -1986.4472 660.67727 0 750.60931 154536.67 -157934.4 22230.525 14691.401 891.18805 1315.7323 40.317105
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+ 1860 91.192728 -3597.0855 939.72505 -4536.8105 1424.7503 0 1045.0751 150938.2 -157944.83 769.1418 16874.282 210.31239 314.73818 1.0402053
+ 1880 92.395072 -3609.1452 988.80243 -4597.9477 1452.2757 0 1054.8324 150839.43 -157944.48 448.42199 16769.952 221.29601 331.17499 1.095477
+ 1900 93.599308 -3623.9274 981.88757 -4605.815 1467.8981 0 1058.3428 150811.66 -157943.72 440.93441 16671.114 219.74845 328.86095 1.0839713
+ 1920 94.800441 -3637.4995 962.46738 -4599.9668 1472.6584 0 1100.9414 150770.55 -157944.12 927.11674 16577.506 215.40217 322.39885 0.97801499
+ 1940 96.006696 -3649.8745 932.46317 -4582.3377 1482.9302 0 1127.1576 150751.01 -157943.44 1275.661 16490.871 208.68717 312.30264 1.0388692
+ 1960 97.217233 -3660.5717 957.9057 -4618.4774 1471.5387 0 1090.5959 150763.08 -157943.69 926.00133 16412.162 214.38126 320.81698 1.081062
+ 1980 98.432616 -3673.974 955.97217 -4629.9462 1448.9016 0 1043.2494 150823.46 -157945.55 585.7993 16339.534 213.94853 320.15896 1.0997884
+ 2000 99.651307 -3687.9477 943.17863 -4631.1263 1431.8862 0 1028.9334 150853.1 -157945.05 406.94681 16271.378 211.08531 315.85857 1.1166274
+Loop time of 99.6513 on 1 procs for 2000 steps with 2500 atoms
+
+Performance: 1.734 ns/day, 13.840 hours/ns, 20.070 timesteps/s
+98.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 78.424 | 78.424 | 78.424 | 0.0 | 78.70
+Bond | 0.032606 | 0.032606 | 0.032606 | 0.0 | 0.03
+Kspace | 3.7865 | 3.7865 | 3.7865 | 0.0 | 3.80
+Neigh | 9.511 | 9.511 | 9.511 | 0.0 | 9.54
+Comm | 0.71185 | 0.71185 | 0.71185 | 0.0 | 0.71
+Output | 0.0071998 | 0.0071998 | 0.0071998 | 0.0 | 0.01
+Modify | 7.1361 | 7.1361 | 7.1361 | 0.0 | 7.16
+Other | | 0.04205 | | | 0.04
+
+Nlocal: 2500 ave 2500 max 2500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 20897 ave 20897 max 20897 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 2.20428e+06 ave 2.20428e+06 max 2.20428e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 2204275
+Ave neighs/atom = 881.71
+Ave special neighs/atom = 4
+Neighbor list builds = 122
+Dangerous builds = 16
+
+Total wall time: 0:01:39
diff --git a/examples/USER/drude/swm4-ndp/log.27Nov18.swm4-ndp.nh.g++.4 b/examples/USER/drude/swm4-ndp/log.27Nov18.swm4-ndp.nh.g++.4
new file mode 100644
index 0000000000..332359e659
--- /dev/null
+++ b/examples/USER/drude/swm4-ndp/log.27Nov18.swm4-ndp.nh.g++.4
@@ -0,0 +1,252 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+special_bonds lj/coul 0.0 0.0 0.5
+
+pair_style lj/cut/coul/long 12.0 12.0
+kspace_style pppm 1.0e-3
+
+read_data data.swm4-ndp
+ orthogonal box = (-12 -12 -12) to (12 12 12)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 2500 atoms
+ scanning bonds ...
+ 1 = max bonds/atom
+ scanning angles ...
+ 1 = max angles/atom
+ reading bonds ...
+ 2000 bonds
+ reading angles ...
+ 500 angles
+ 4 = max # of 1-2 neighbors
+ 3 = max # of 1-3 neighbors
+ 3 = max # of 1-4 neighbors
+ 4 = max # of special neighbors
+
+pair_coeff 1 1 0.210939 3.183950 # ODw ODw
+pair_coeff * 2* 0.000000 0.0
+
+group ATOMS type 1:3
+2000 atoms in group ATOMS
+group CORES type 1
+500 atoms in group CORES
+group DRUDES type 4
+500 atoms in group DRUDES
+
+variable TK equal 300.0
+variable TDK equal 1.0
+variable PBAR equal 1.0
+
+neighbor 2.0 bin
+
+timestep 1.0
+
+fix DRUDE all drude C N N D
+
+velocity ATOMS create ${TK} 12345
+velocity ATOMS create 300 12345
+velocity DRUDES create ${TDK} 12345
+velocity DRUDES create 1 12345
+
+delete_bonds ATOMS multi
+PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
+ G vector (1/distance) = 0.217457
+ grid = 10 10 10
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.197288
+ estimated relative force accuracy = 0.000594128
+ using double precision FFTs
+ 3d grid and FFT values/proc = 1500 300
+Rebuild special list taking Drude particles into account
+Old max number of 1-2 to 1-4 neighbors: 4
+New max number of 1-2 to 1-4 neighbors: 4 (+0)
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 14
+ ghost atom cutoff = 14
+ binsize = 7, bins = 4 4 4
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/cut/coul/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+ 2000 total bonds, 500 turned on, 1500 turned off
+ 500 total angles, 0 turned on, 500 turned off
+ 0 total dihedrals, 0 turned on, 0 turned off
+ 0 total impropers, 0 turned on, 0 turned off
+
+comm_modify vel yes
+compute TATOM ATOMS temp/com
+compute TEMP all temp/drude
+
+fix DTDIR all drude/transform/direct
+fix RIGID ATOMS rigid/npt/small molecule temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500
+fix RIGID ATOMS rigid/npt/small molecule temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 500
+fix RIGID ATOMS rigid/npt/small molecule temp 300 300 100 iso ${PBAR} ${PBAR} 500
+fix RIGID ATOMS rigid/npt/small molecule temp 300 300 100 iso 1 ${PBAR} 500
+fix RIGID ATOMS rigid/npt/small molecule temp 300 300 100 iso 1 1 500
+500 rigid bodies with 2000 atoms
+ 0.832099 = max distance from body owner to body atom
+fix_modify RIGID temp TATOM press thermo_press
+WARNING: Temperature for fix modify is not for group all (src/RIGID/fix_rigid_nh_small.cpp:1338)
+fix NVT DRUDES nvt temp ${TDK} ${TDK} 100.0
+fix NVT DRUDES nvt temp 1 ${TDK} 100.0
+fix NVT DRUDES nvt temp 1 1 100.0
+fix DTINV all drude/transform/inverse
+
+thermo_style custom step cpu etotal ke pe ebond eangle evdwl ecoul elong press vol temp c_TEMP[1] c_TEMP[2]
+thermo 20
+
+run 2000
+PPPM initialization ...
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
+ G vector (1/distance) = 0.217457
+ grid = 10 10 10
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.197288
+ estimated relative force accuracy = 0.000594128
+ using double precision FFTs
+ 3d grid and FFT values/proc = 1500 300
+Per MPI rank memory allocation (min/avg/max) = 18.29 | 18.3 | 18.3 Mbytes
+Step CPU TotEng KinEng PotEng E_bond E_angle E_vdwl E_coul E_long Press Volume Temp c_TEMP[1] c_TEMP[2]
+ 0 0 4568.0415 903.41148 3664.63 623.46454 0 2890.2449 157955.66 -157804.74 244591.08 13824 202.18534 295.64644 14.858785
+ 20 0.45823026 3742.7989 5338.7966 -1595.9977 567.29056 0 662.23349 155098.48 -157924 31679.045 13979.575 1194.8336 1690.2267 201.65776
+ 40 0.95719695 2752.9392 4407.9332 -1654.994 792.86724 0 870.27523 154593.92 -157912.06 27392.303 14278.564 986.5045 1450.7624 56.079839
+ 60 1.4402499 1995.9776 3980.851 -1984.8734 660.64219 0 750.43211 154538.47 -157934.42 22242.677 14691.413 890.92262 1315.3403 40.305318
+ 80 1.9050057 1377.133 3449.7879 -2072.6549 617.64238 0 605.75691 154628.64 -157924.69 17345.359 15201.397 772.06961 1146.6088 21.447181
+ 100 2.3745039 886.38999 3038.411 -2152.021 537.89929 0 450.99966 154789.13 -157930.05 13299.226 15783.335 680.00261 1011.6773 15.016235
+ 120 2.8589215 488.05512 2928.1336 -2440.0785 536.23142 0 334.886 154620.05 -157931.25 8694.3495 16409.509 655.32232 977.40122 9.853881
+ 140 3.2965367 160.14918 2538.5119 -2378.3627 509.19544 0 249.89187 154793.34 -157930.79 6363.0936 17053.486 568.12418 847.92535 7.2744487
+ 160 3.7223189 -103.57483 2403.1617 -2506.7365 494.69852 0 144.07166 154790.83 -157936.34 4017.2081 17699.095 537.83252 803.44789 5.3901447
+ 180 4.1554348 -315.60495 2216.8001 -2532.405 477.29347 0 80.852028 154842.41 -157932.96 1958.2418 18336.716 496.1244 741.47039 4.4401782
+ 200 4.5533779 -490.60343 2058.8989 -2549.5023 470.22934 0 80.797892 154831.65 -157932.18 1260.3909 18960.132 460.78579 688.924 3.5878094
+ 220 4.9085493 -644.11131 2001.1202 -2645.2315 494.11411 0 53.067462 154741.64 -157934.05 -16.783051 19564.819 447.8548 669.94702 2.7746354
+ 240 5.2955835 -773.77077 1911.0789 -2684.8496 491.56671 0 36.573942 154722.87 -157935.86 -773.28467 20144.754 427.70337 639.97783 2.2990474
+ 260 5.7046614 -886.74825 1719.7065 -2606.4547 462.97836 0 47.58745 154814.53 -157931.55 -695.31939 20696.484 384.87384 575.96438 1.9230094
+ 280 6.0633757 -983.59043 1659.2126 -2642.803 476.05207 0 65.528 154749.28 -157933.67 -1099.7766 21220.608 371.33519 555.77921 1.7044743
+ 300 6.4097662 -1069.381 1531.6365 -2601.0175 487.38768 0 130.0599 154709.01 -157927.47 -548.94313 21717.512 342.78339 513.13082 1.4029607
+ 320 6.7455602 -1144.854 1562.925 -2707.779 508.98546 0 127.16624 154591.4 -157935.34 -1515.6429 22190.677 349.78582 523.6096 1.414493
+ 340 7.0504746 -1216.4848 1511.8539 -2728.3386 518.41635 0 144.67031 154541.86 -157933.28 -1346.5299 22636.537 338.356 506.57907 1.2331509
+ 360 7.3652327 -1279.8842 1434.5465 -2714.4306 524.92137 0 153.81139 154537.16 -157930.32 -1445.625 23056.451 321.05444 480.69079 1.1396531
+ 380 7.6638732 -1340.1922 1391.8227 -2732.0149 537.12747 0 180.48607 154482.89 -157932.52 -1316.0441 23450.122 311.49278 466.4254 1.0045437
+ 400 7.9763258 -1398.97 1401.3049 -2800.275 547.10484 0 190.74701 154394.07 -157932.19 -1697.8502 23818.202 313.61492 469.64586 0.92579849
+ 420 8.2703266 -1450.483 1357.937 -2808.4199 555.88824 0 178.22829 154390.11 -157932.65 -1958.9883 24158.533 303.90908 455.10587 0.90768013
+ 440 8.5902264 -1501.4161 1341.5516 -2842.9677 573.14949 0 195.16753 154320.41 -157931.7 -1876.025 24469.636 300.24201 449.65628 0.81297929
+ 460 8.8937869 -1551.3256 1326.1262 -2877.4518 581.25352 0 206.82716 154267.73 -157933.26 -2033.2771 24752.01 296.78977 444.48443 0.8068672
+ 480 9.1780484 -1598.4261 1289.0614 -2887.4875 599.31424 0 250.55266 154195.32 -157932.67 -1734.9907 25004.733 288.4946 432.05986 0.78706924
+ 500 9.4627533 -1647.1265 1310.6504 -2957.7768 620.75343 0 278.84436 154075.73 -157933.11 -1819.9564 25230.755 293.32624 439.2975 0.79707067
+ 520 9.744127 -1694.4448 1256.1824 -2950.6272 640.46082 0 300.05753 154043.8 -157934.95 -1676.1925 25430.395 281.13621 421.05228 0.74177674
+ 540 10.022904 -1741.636 1235.1581 -2976.794 663.79651 0 343.79844 153947.6 -157931.99 -1450.0194 25605.442 276.43091 414.00136 0.73713962
+ 560 10.317977 -1784.6341 1213.4226 -2998.0567 667.043 0 361.93171 153904.04 -157931.07 -1633.3649 25757.73 271.56648 406.71944 0.71740617
+ 580 10.599227 -1824.7401 1203.2527 -3027.9928 695.49991 0 399.21355 153809.37 -157932.08 -1210.3391 25887.112 269.29042 403.29611 0.74045254
+ 600 10.872629 -1865.8971 1201.7743 -3067.6714 714.59075 0 432.45767 153718.17 -157932.89 -1199.4783 25998.228 268.95956 402.78195 0.77684613
+ 620 11.144566 -1905.4349 1175.2733 -3080.7082 746.97979 0 456.14057 153649.58 -157933.41 -952.82994 26092.511 263.02858 393.89597 0.76773558
+ 640 11.426686 -1943.5065 1165.9307 -3109.4372 755.41374 0 483.29607 153585.09 -157933.23 -984.52156 26172.87 260.93768 390.78613 0.7189019
+ 660 11.699499 -1980.6601 1149.4782 -3130.1383 744.34638 0 460.44858 153597.74 -157932.67 -1312.9908 26238.692 257.25559 385.23533 0.78159645
+ 680 12.011345 -2017.8555 1159.1341 -3176.9896 734.22636 0 422.37481 153599.86 -157933.45 -1747.0103 26285.639 259.41659 388.49552 0.73989774
+ 700 12.310963 -2054.4791 1156.1376 -3210.6166 733.10466 0 423.00212 153565.55 -157932.27 -1636.1386 26309.504 258.74596 387.47025 0.77987596
+ 720 12.582198 -2091.6681 1174.8015 -3266.4696 739.49203 0 428.4236 153500.55 -157934.93 -1696.6642 26311.163 262.923 393.72409 0.79497316
+ 740 12.970993 -2130.5966 1159.8063 -3290.403 749.2778 0 449.89501 153443.16 -157932.74 -1820.153 26290.013 259.56704 388.70043 0.78112554
+ 760 13.328577 -2169.5713 1138.8137 -3308.385 783.90384 0 538.06269 153303 -157933.35 -1011.1163 26246.385 254.86884 381.62657 0.84363887
+ 780 13.701648 -2205.5168 1142.2259 -3347.7427 832.2034 0 585.43846 153169.83 -157935.21 -877.81856 26188.431 255.63251 382.73539 0.91548041
+ 800 14.064343 -2244.3113 1142.1063 -3386.4176 846.00692 0 618.31624 153083.94 -157934.68 -661.72264 26119.157 255.60573 382.69013 0.92572469
+ 820 14.33644 -2280.7153 1109.9081 -3390.6234 858.49264 0 654.04808 153031.02 -157934.18 -465.91138 26042.068 248.39971 371.86079 0.98075233
+ 840 14.635953 -2313.2679 1104.4689 -3417.7368 870.71302 0 653.66264 152993.54 -157935.66 -613.02846 25959.467 247.1824 370.05309 0.94666727
+ 860 14.907509 -2345.7077 1108.2969 -3454.0045 887.72574 0 641.79104 152948.54 -157932.06 -761.70678 25870.075 248.03912 371.27357 1.0741475
+ 880 15.183513 -2377.4774 1063.4515 -3440.9289 869.82787 0 628.04321 152993.89 -157932.69 -855.49925 25771.822 238.00263 356.26939 0.99311617
+ 900 15.507916 -2408.6686 1102.0685 -3510.7371 895.2471 0 633.04968 152893.8 -157932.84 -816.76925 25662.984 246.64518 369.19309 1.0560774
+ 920 15.786689 -2440.9159 1064.6296 -3505.5455 907.99426 0 640.59576 152879.85 -157933.98 -771.43262 25544.45 238.26628 356.60949 1.103337
+ 940 16.081306 -2471.511 1069.129 -3540.64 935.37062 0 676.1306 152783.76 -157935.9 -835.05654 25417.183 239.27326 358.07731 1.186596
+ 960 16.361392 -2501.4199 1106.6503 -3608.0702 940.89653 0 655.04578 152730.01 -157934.03 -1188.2588 25280.379 247.6706 370.62835 1.259746
+ 980 16.6468 -2536.7151 1106.7401 -3643.4553 955.83568 0 689.00094 152647 -157935.3 -1034.563 25131.304 247.69072 370.65118 1.2744144
+ 1000 16.935502 -2570.2795 1086.764 -3657.0436 980.59572 0 714.89208 152582.49 -157935.02 -778.85654 24971.385 243.22002 363.90242 1.3687958
+ 1020 17.227137 -2602.1046 1057.6875 -3659.7921 986.13374 0 727.61595 152561.35 -157934.9 -733.05283 24804.434 236.71263 354.20236 1.2597408
+ 1040 17.498504 -2630.2834 1061.6996 -3691.9831 979.55337 0 702.15346 152561.09 -157934.78 -845.34279 24631.58 237.61056 355.56436 1.2277288
+ 1060 17.773529 -2662.6359 1059.732 -3722.3679 987.68613 0 704.67809 152519.16 -157933.89 -870.46195 24451.603 237.17019 354.91872 1.1988053
+ 1080 18.050301 -2692.4034 1097.314 -3789.7174 1025.2827 0 758.27603 152361.94 -157935.22 -859.61672 24264.679 245.58112 367.45939 1.3334136
+ 1100 18.32944 -2721.6082 1035.0808 -3756.689 1024.3757 0 793.48607 152361.85 -157936.4 -398.00889 24072.334 231.65321 346.6143 1.2677215
+ 1120 18.641844 -2749.785 1044.4525 -3794.2375 1055.3749 0 824.30266 152262.04 -157935.96 -237.96338 23879.17 233.75062 349.76962 1.2451155
+ 1140 18.960959 -2772.8286 1065.2495 -3838.078 1064.0529 0 819.37794 152214.82 -157936.33 -419.50711 23686.912 238.40502 356.77133 1.1955971
+ 1160 19.294018 -2799.8843 1046.0072 -3845.8914 1068.2773 0 805.55181 152215.61 -157935.33 -627.01178 23494.818 234.09856 350.34221 1.1430413
+ 1180 19.649965 -2828.7115 1062.1027 -3890.8142 1081.854 0 768.64664 152195.11 -157936.43 -1113.3883 23300.677 237.70076 355.77198 1.0829394
+ 1200 19.96859 -2856.704 1046.499 -3903.203 1081.2546 0 753.81059 152196.72 -157934.99 -1184.6559 23100.615 234.20861 350.52914 1.0991524
+ 1220 20.326653 -2886.057 1023.9211 -3909.9781 1088.5712 0 740.41133 152197.78 -157936.75 -1477.5653 22893.4 229.15565 343.00067 1.0072919
+ 1240 20.659779 -2913.7708 995.31097 -3909.0818 1069.874 0 758.11146 152202.13 -157939.2 -1090.4758 22677.17 222.75264 333.41163 0.98913753
+ 1260 20.982659 -2936.9388 1011.886 -3948.8248 1101.8407 0 796.10406 152091.56 -157938.33 -917.17194 22454.903 226.46216 338.97372 0.98612749
+ 1280 21.296781 -2960.7771 994.15899 -3954.9361 1129.3448 0 823.90727 152029.43 -157937.61 -820.42886 22229.299 222.49482 333.04692 0.94562797
+ 1300 21.610997 -2984.3569 1049.8825 -4034.2394 1141.808 0 815.97434 151946.6 -157938.63 -777.81536 22002.292 234.96586 351.7259 0.97584665
+ 1320 21.939147 -3010.5287 1015.4181 -4025.9468 1162.122 0 814.19766 151933.87 -157936.14 -896.97771 21774.771 227.25266 340.00602 1.1005558
+ 1340 22.290971 -3038.0553 985.5931 -4023.6484 1161.8588 0 834.2486 151919.16 -157938.92 -776.69761 21546.055 220.57776 330.09107 1.0139801
+ 1360 22.647999 -3060.107 995.10747 -4055.2145 1155.9364 0 823.15336 151904.81 -157939.11 -1060.7954 21316.783 222.70709 333.36443 0.91659915
+ 1380 23.10948 -3084.6301 1045.0151 -4129.6452 1182.7352 0 811.15693 151815.78 -157939.31 -1245.9569 21085.59 233.87652 350.01917 1.0453875
+ 1400 23.508905 -3109.9777 987.57375 -4097.5514 1174.5153 0 826.73317 151839.75 -157938.55 -936.38803 20851.737 221.02103 330.8031 0.91405623
+ 1420 23.906708 -3133.4897 996.08018 -4129.5698 1204.428 0 883.9796 151722.31 -157940.29 -279.27606 20617.831 222.92479 333.68351 0.93320818
+ 1440 24.340815 -3156.6284 1002.5391 -4159.1675 1256.8861 0 938.67074 151584.42 -157939.15 -252.37357 20388.73 224.3703 335.78661 1.0353205
+ 1460 24.814756 -3174.2482 1025.2447 -4199.493 1219.0264 0 890.12474 151633.42 -157942.07 -472.20532 20165.369 229.45188 343.47039 0.91379457
+ 1480 25.194546 -3199.1381 1019.3011 -4218.4392 1263.6197 0 907.8062 151551.73 -157941.59 -357.34642 19946.233 228.12168 341.47893 0.95052162
+ 1500 25.6163 -3221.8311 999.94752 -4221.7787 1277.1026 0 966.69277 151477.62 -157943.19 163.84163 19732.291 223.79031 334.84833 1.1106364
+ 1520 26.062775 -3240.6737 1026.9402 -4267.6139 1307.0169 0 971.17205 151397.27 -157943.07 300.59837 19526.783 229.83132 344.05076 0.92328807
+ 1540 26.51185 -3263.1162 1054.1755 -4317.2916 1310.0417 0 972.81145 151342.02 -157942.16 -71.812538 19330.083 235.92663 353.19321 0.92162655
+ 1560 26.975349 -3285.1217 1012.3967 -4297.5183 1317.4278 0 1037.4478 151290.29 -157942.68 862.26427 19140.892 226.57645 339.17946 0.91729521
+ 1580 27.358741 -3305.5601 989.56962 -4295.1297 1340.9939 0 1081.7847 151223.92 -157941.82 1218.8084 18963.059 221.46771 331.53455 0.89110049
+ 1600 27.75085 -3325.3691 1029.8506 -4355.2197 1351.2586 0 1061.6722 151170.95 -157939.1 749.81991 18797.795 230.48267 344.98106 1.0044287
+ 1620 28.144375 -3345.1891 1016.654 -4361.8431 1337.3071 0 1043.5237 151199.64 -157942.31 600.76159 18642.93 227.52925 340.61677 0.89914217
+ 1640 28.539596 -3364.6709 980.13009 -4344.801 1354.0177 0 1066.4673 151176.84 -157942.13 1010.3991 18496.839 219.35513 328.33786 0.95094445
+ 1660 28.935194 -3382.7945 996.82121 -4379.6158 1343.4606 0 1016.5523 151199.22 -157938.85 546.93155 18360.15 223.09063 333.92162 0.96051901
+ 1680 29.338179 -3403.1864 976.66081 -4379.8472 1355.1038 0 1029.6963 151176.44 -157941.09 748.54459 18230.922 218.57869 327.20355 0.89183674
+ 1700 29.743355 -3417.6904 994.06517 -4411.7556 1368.1157 0 1013.9323 151145.57 -157939.38 351.45668 18109.291 222.47382 332.98346 0.9529814
+ 1720 30.14859 -3434.6282 979.89215 -4414.5203 1377.0869 0 1043.321 151104.18 -157939.11 1004.1915 17993.82 219.30187 328.11073 1.0747474
+ 1740 30.591568 -3451.0422 966.54361 -4417.5858 1376.9794 0 1050.8109 151097.44 -157942.82 1079.9737 17886.467 216.31444 323.72083 1.0159044
+ 1760 31.006144 -3469.3784 980.75469 -4450.1331 1396.5756 0 1015.9581 151078.09 -157940.75 190.14272 17786.919 219.49491 328.49844 0.97971363
+ 1780 31.424875 -3485.9292 1008.375 -4494.3041 1373.9658 0 984.95385 151090.2 -157943.42 -155.51723 17691.03 225.67639 337.7992 0.97942677
+ 1800 31.849784 -3502.475 976.23102 -4478.706 1385.4591 0 994.63329 151084.94 -157943.74 288.55406 17597.361 218.48251 327.04845 0.91364963
+ 1820 32.275504 -3520.5204 971.19507 -4491.7155 1407.4082 0 1049.909 150992.97 -157942.01 526.1499 17507.18 217.35545 325.30923 0.99414761
+ 1840 32.701591 -3535.2936 982.97322 -4518.2668 1419.0124 0 1050.2222 150955.57 -157943.08 420.31843 17421.408 219.99142 329.22593 1.0824421
+ 1860 33.133267 -3551.8598 947.45359 -4499.3134 1430.136 0 1069.4805 150943.73 -157942.66 669.02599 17340.063 212.04206 317.36556 0.97096264
+ 1880 33.56593 -3564.7527 963.54319 -4528.2959 1418.0293 0 1050.1008 150947.78 -157944.21 529.33841 17263.982 215.64294 322.72997 0.96836521
+ 1900 34.00203 -3580.0607 963.5239 -4543.5846 1424.6268 0 1048.9836 150925.17 -157942.36 464.00157 17192.083 215.63863 322.69033 1.0695571
+ 1920 34.44279 -3593.8573 957.94124 -4551.7986 1437.3475 0 1061.2427 150893.58 -157943.97 400.78058 17123.621 214.38922 320.8512 1.015936
+ 1940 34.877758 -3608.3005 951.71962 -4560.0201 1421.2611 0 1059.2678 150903.97 -157944.52 332.6227 17058.096 212.9968 318.72703 1.0660417
+ 1960 35.315982 -3623.3562 948.66706 -4572.0233 1438.6049 0 1066.4475 150868.57 -157945.64 448.04656 16995.11 212.31364 317.61154 1.1874864
+ 1980 35.79727 -3635.1448 958.32383 -4593.4687 1448.1655 0 1056.2971 150846.27 -157944.2 110.28409 16935.142 214.47484 320.97102 1.0535213
+ 2000 36.231822 -3649.7345 959.87855 -4609.6131 1458.7554 0 1080.5488 150796.28 -157945.2 615.27816 16877.582 214.82279 321.49302 1.0526861
+Loop time of 36.2319 on 4 procs for 2000 steps with 2500 atoms
+
+Performance: 4.769 ns/day, 5.032 hours/ns, 55.200 timesteps/s
+96.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 19.246 | 21.089 | 23.446 | 32.8 | 58.21
+Bond | 0.012314 | 0.012709 | 0.013402 | 0.4 | 0.04
+Kspace | 2.0259 | 4.3875 | 6.228 | 72.1 | 12.11
+Neigh | 2.6629 | 2.6673 | 2.6718 | 0.3 | 7.36
+Comm | 0.95863 | 0.96795 | 0.97884 | 0.9 | 2.67
+Output | 0.0071304 | 0.0093493 | 0.0142 | 2.9 | 0.03
+Modify | 7.0096 | 7.0134 | 7.0186 | 0.1 | 19.36
+Other | | 0.08472 | | | 0.23
+
+Nlocal: 625 ave 683 max 565 min
+Histogram: 1 0 0 0 1 0 1 0 0 1
+Nghost: 12687 ave 12923 max 12461 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Neighs: 531145 ave 625145 max 458041 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+
+Total # of neighbors = 2124581
+Ave neighs/atom = 849.832
+Ave special neighs/atom = 4
+Neighbor list builds = 122
+Dangerous builds = 16
+
+Total wall time: 0:00:36
diff --git a/examples/USER/drude/swm4-ndp/log.swm4-ndp.lang.8Jul15.linux.1 b/examples/USER/drude/swm4-ndp/log.swm4-ndp.lang.8Jul15.linux.1
deleted file mode 100644
index e66f4c69c2..0000000000
--- a/examples/USER/drude/swm4-ndp/log.swm4-ndp.lang.8Jul15.linux.1
+++ /dev/null
@@ -1,230 +0,0 @@
-LAMMPS (8 Jul 2015)
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-special_bonds lj/coul 0.0 0.0 0.5
-
-pair_style lj/cut/coul/long 12.0 12.0
-kspace_style pppm 1.0e-3
-
-comm_modify vel yes
-read_data data.swm4-ndp
- orthogonal box = (-12 -12 -12) to (12 12 12)
- 1 by 1 by 1 MPI processor grid
- reading atoms ...
- 2500 atoms
- scanning bonds ...
- 1 = max bonds/atom
- scanning angles ...
- 1 = max angles/atom
- reading bonds ...
- 2000 bonds
- reading angles ...
- 500 angles
- 4 = max # of 1-2 neighbors
- 3 = max # of 1-3 neighbors
- 3 = max # of 1-4 neighbors
- 4 = max # of special neighbors
-
-pair_coeff 1 1 0.210939 3.183950 # ODw ODw
-pair_coeff * 2* 0.000000 0.0
-
-group ATOMS type 1:3
-2000 atoms in group ATOMS
-group CORES type 1
-500 atoms in group CORES
-group DRUDES type 4
-500 atoms in group DRUDES
-
-variable TK equal 300.0
-variable TDK equal 1.0
-variable PBAR equal 1.0
-
-neighbor 2.0 bin
-
-timestep 1.0
-
-fix DRUDE all drude C N N D
-
-velocity ATOMS create ${TK} 12345
-velocity ATOMS create 300 12345
-velocity DRUDES create ${TDK} 12345
-velocity DRUDES create 1 12345
-
-delete_bonds ATOMS multi
-PPPM initialization ...
- G vector (1/distance) = 0.217457
- grid = 10 10 10
- stencil order = 5
- estimated absolute RMS force accuracy = 0.197288
- estimated relative force accuracy = 0.000594128
- using double precision FFTs
- 3d grid and FFT values/proc = 3375 1000
-Rebuild special list taking Drude particles into account
-Old max number of 1-2 to 1-4 neighbors: 4
-New max number of 1-2 to 1-4 neighbors: 4 (+0)
-Neighbor list info ...
- 1 neighbor list requests
- update every 1 steps, delay 10 steps, check yes
- master list distance cutoff = 14
- 2000 total bonds, 500 turned on, 1500 turned off
- 500 total angles, 0 turned on, 500 turned off
- 0 total dihedrals, 0 turned on, 0 turned off
- 0 total impropers, 0 turned on, 0 turned off
-
-fix TEMP all langevin/drude ${TK} 100. 1256 ${TDK} 20. 13977 zero yes
-fix TEMP all langevin/drude 300 100. 1256 ${TDK} 20. 13977 zero yes
-fix TEMP all langevin/drude 300 100. 1256 1 20. 13977 zero yes
-fix NPH ATOMS rigid/nph/small molecule iso ${PBAR} ${PBAR} 500.
-fix NPH ATOMS rigid/nph/small molecule iso 1 ${PBAR} 500.
-fix NPH ATOMS rigid/nph/small molecule iso 1 1 500.
-500 rigid bodies with 2000 atoms
- 0.832099 = max distance from body owner to body atom
-fix NVE DRUDES nve
-
-compute TEMP all temp/drude
-
-thermo_style custom step cpu etotal ke pe ebond eangle evdwl ecoul elong press vol temp c_TEMP[1] c_TEMP[2]
-thermo 20
-
-run 2000
-PPPM initialization ...
- G vector (1/distance) = 0.217457
- grid = 10 10 10
- stencil order = 5
- estimated absolute RMS force accuracy = 0.197288
- estimated relative force accuracy = 0.000594128
- using double precision FFTs
- 3d grid and FFT values/proc = 3375 1000
-Rebuild special list taking Drude particles into account
-Old max number of 1-2 to 1-4 neighbors: 4
-New max number of 1-2 to 1-4 neighbors: 4 (+0)
-Memory usage per processor = 24.8361 Mbytes
-Step CPU TotEng KinEng PotEng E_bond E_angle E_vdwl E_coul E_long Press Volume Temp TEMP[1] TEMP[2]
- 0 0 4568.0415 903.41148 3664.63 623.46454 0 2890.2449 157955.66 -157804.74 244591.08 13824 202.18534 295.64644 14.858785
- 20 1.529202 2882.459 4527.8074 -1645.3484 561.72857 0 600.34616 155114.77 -157922.19 27167.702 14058.741 1013.3326 1438.6699 160.63128
- 40 3.073256 1331.3826 3348.9313 -2017.5487 681.52309 0 553.09465 154668.62 -157920.79 17925.93 14484.215 749.4977 1105.2032 36.587791
- 60 4.584862 297.35979 2604.4137 -2307.0539 583.99971 0 409.0399 154634.74 -157934.83 13017.752 15026.564 582.87312 864.55899 18.335649
- 80 6.053256 -374.31023 2263.3247 -2637.635 534.80338 0 212.27981 154543.18 -157927.9 6155.9261 15645.855 506.53672 755.45209 7.6929084
- 100 7.4787509 -905.58889 1911.7191 -2817.308 532.30405 0 87.570168 154497.48 -157934.66 2149.3099 16288.797 427.84666 639.27768 4.1289101
- 120 8.8570309 -1233.6894 1675.0881 -2908.7775 544.7643 0 59.500519 154422.72 -157935.76 233.4994 16915.818 374.88816 560.54169 2.8313123
- 140 10.102229 -1463.4927 1468.7443 -2932.237 539.69692 0 41.083584 154424.91 -157937.93 -1492.9865 17509.345 328.70799 491.66353 2.1394958
- 160 11.319324 -1695.7535 1385.9603 -3081.7137 552.91518 0 30.022893 154274.72 -157939.37 -3010.4983 18061.925 310.18075 463.968 1.9858941
- 180 12.62008 -1818.1958 1253.169 -3071.3648 559.57456 0 20.01719 154289.67 -157940.63 -3354.4536 18564.877 280.4618 419.57594 1.6725953
- 200 13.836408 -1949.6497 1210.0669 -3159.7167 570.055 0 16.319449 154195.04 -157941.13 -4118.0013 19014.456 270.81546 405.06925 1.766255
- 220 15.032024 -2031.6125 1148.1454 -3179.7579 598.02981 0 30.833041 154127.13 -157935.75 -4514.7299 19406.767 256.9573 384.33701 1.6839691
- 240 16.302775 -2118.6259 1120.0048 -3238.6307 613.2903 0 59.888138 154030.6 -157942.41 -4415.1944 19738.97 250.65937 374.93983 1.5971234
- 260 17.465169 -2203.4348 1065.8476 -3269.2823 614.19171 0 77.619746 153980.69 -157941.79 -4564.2677 20011.077 238.53887 356.80737 1.5247856
- 280 18.614435 -2317.9282 1033.2676 -3351.1958 650.51218 0 126.14976 153811.64 -157939.49 -4722.7543 20224.149 231.24742 345.8479 1.5839508
- 300 19.757547 -2377.6306 992.4842 -3370.1148 688.02217 0 179.77994 153701.18 -157939.1 -4126.4983 20378.439 222.12 332.08757 1.7406267
- 320 20.888309 -2419.6547 1023.0345 -3442.6892 720.31567 0 227.70007 153549.33 -157940.04 -4083.8776 20479.241 228.95722 342.33844 1.7368676
- 340 22.018005 -2456.7661 1048.83 -3505.5961 754.13021 0 264.44865 153415.74 -157939.91 -3894.7125 20529.721 234.73031 351.04714 1.6271854
- 360 23.241519 -2504.7475 1041.9912 -3546.7386 785.42547 0 335.38743 153271.47 -157939.03 -3464.4465 20531.323 233.19976 348.66924 1.7943874
- 380 24.370763 -2596.2223 1000.109 -3596.3313 825.31479 0 390.18238 153129.56 -157941.39 -3355.5804 20490.646 223.82645 334.61119 1.8093168
- 400 25.499192 -2666.6702 1006.474 -3673.1442 865.9858 0 422.51674 152978.57 -157940.21 -3329.4637 20411.001 225.25095 336.79016 1.7220267
- 420 26.635042 -2675.8885 1036.9567 -3712.8452 909.14044 0 490.71452 152826.18 -157938.88 -2907.7096 20294.317 232.07303 346.92895 1.8970394
- 440 27.774963 -2731.5399 1054.4488 -3785.9886 935.99349 0 530.9675 152684.75 -157937.7 -2566.587 20147.094 235.9878 352.84462 1.8021906
- 460 28.922784 -2808.5929 996.20283 -3804.7957 986.6991 0 582.25374 152565.95 -157939.7 -2489.2912 19973.682 222.95224 333.32237 1.7660757
- 480 30.07189 -2862.64 1012.7035 -3875.3436 1005.1596 0 610.07691 152450.62 -157941.2 -2031.6453 19777.635 226.64513 338.80268 1.8767218
- 500 31.210731 -2935.4679 989.23412 -3924.702 1019.9115 0 633.87354 152362.4 -157940.89 -2214.2821 19561.863 221.39263 330.98935 1.7563884
- 520 32.363073 -2989.4684 968.83888 -3958.3072 1057.5825 0 655.88302 152269.68 -157941.45 -2298.887 19328.548 216.82813 324.17678 1.6971802
- 540 33.631173 -3036.6833 1016.2589 -4052.9421 1091.2498 0 658.37327 152140.1 -157942.67 -2240.561 19080.875 227.44082 340.06628 1.7350202
- 560 34.815099 -3093.7794 947.7515 -4041.5309 1141.2318 0 764.1603 151995.79 -157942.71 -1157.5191 18819.961 212.10873 317.02152 1.858938
- 580 36.012327 -3166.4133 987.9563 -4154.3696 1199.2171 0 796.34125 151794.12 -157944.05 -1304.4967 18555.635 221.10665 330.55449 1.7687509
- 600 37.228579 -3194.8572 979.66264 -4174.5199 1206.8265 0 842.68836 151717.96 -157941.99 -843.16439 18290.222 219.25051 327.76152 1.7899831
- 620 38.457464 -3255.2052 965.87596 -4221.0812 1218.8406 0 849.13897 151653.64 -157942.7 -628.0114 18027.862 216.16502 323.08905 1.8846337
- 640 39.700987 -3269.6729 1003.1309 -4272.8038 1273.0417 0 928.68865 151468.54 -157943.07 117.71698 17770.578 224.50275 335.54575 1.9677468
- 660 40.961165 -3293.6967 1002.4504 -4296.1471 1299.7531 0 955.60765 151392.37 -157943.87 207.76414 17523.763 224.35045 335.3089 1.9848634
- 680 42.237597 -3310.539 1011.7934 -4322.3324 1358.9202 0 986.69345 151275.62 -157943.56 677.05046 17289.864 226.44145 338.46824 1.9349743
- 700 43.530486 -3380.6882 976.5597 -4357.2479 1378.7945 0 1003.8845 151205.15 -157945.07 605.30766 17069.732 218.55607 326.63938 1.9523301
- 720 44.837568 -3385.7377 1005.1302 -4390.8679 1389.9512 0 1012.3035 151151.06 -157944.19 817.35931 16863.381 224.95021 336.31657 1.7675955
- 740 46.162222 -3378.6942 1023.8252 -4402.5194 1400.0688 0 1063.4211 151077.64 -157943.65 1513.5741 16671.518 229.13418 342.45655 2.0311926
- 760 47.500172 -3425.4378 1036.4011 -4461.8389 1408.8321 0 1068.7339 151003.75 -157943.15 1350.0894 16496.502 231.9487 346.7108 1.9605952
- 780 48.851472 -3453.9533 1021.8895 -4475.8428 1425.2091 0 1104.5857 150938.44 -157944.08 1801.2205 16339.019 228.70097 341.83264 1.9802343
- 800 50.2129 -3497.6136 979.31494 -4476.9285 1441.1399 0 1119.8292 150908.27 -157946.17 1649.8638 16200.982 219.17269 327.47284 2.1340593
- 820 51.586885 -3545.7792 969.50276 -4515.282 1479.3831 0 1103.1191 150847.98 -157945.76 1410.2174 16081.771 216.97671 324.23659 2.0229826
- 840 52.968935 -3562.4777 972.83071 -4535.3084 1470.5582 0 1079.9217 150857.46 -157943.25 1608.0813 15977.891 217.72151 325.33963 2.0498221
- 860 54.3603 -3569.1307 987.8631 -4556.9938 1446.8392 0 1055.8137 150885.62 -157945.27 1110.2002 15887.947 221.08579 330.4231 1.9689916
- 880 55.752677 -3612.6783 957.13055 -4569.8088 1435.3619 0 1056.264 150883.35 -157944.78 914.27883 15809.361 214.20778 320.06673 2.0614732
- 900 57.105164 -3660.821 939.51428 -4600.3353 1463.6114 0 1070.121 150812.25 -157946.31 1261.3306 15740.285 210.26522 314.20385 1.967446
- 920 58.464501 -3685.0371 941.21956 -4626.2567 1483.8487 0 1096.8187 150737.38 -157944.31 1236.4144 15680.989 210.64687 314.81024 1.89883
- 940 59.82202 -3719.0907 915.61639 -4634.7071 1515.6474 0 1104.1119 150691.39 -157945.86 1066.5855 15632.292 204.91683 306.20627 1.9280979
- 960 61.189826 -3752.7758 893.54303 -4646.3189 1517.1996 0 1125.6182 150656.81 -157945.94 1449.4275 15593.029 199.97676 298.74917 2.0320058
- 980 62.459059 -3752.1139 925.61635 -4677.7302 1528.3468 0 1137.3575 150600.83 -157944.27 1493.1803 15564.263 207.15484 309.5242 2.0018169
- 1000 63.8395 -3737.7642 905.82477 -4643.589 1505.254 0 1110.1192 150686.75 -157945.72 1296.1084 15546.258 202.72544 302.92529 1.9202879
- 1020 65.169118 -3767.2178 892.14155 -4659.3593 1493.2162 0 1085.8721 150707.12 -157945.57 922.80521 15537.177 199.66311 298.24598 2.0980372
- 1040 66.474103 -3783.5702 891.57404 -4675.1442 1484.1631 0 1076.2171 150710.25 -157945.77 707.15481 15535.102 199.5361 298.15469 1.8998396
- 1060 67.68596 -3816.1219 868.55884 -4684.6807 1478.7568 0 1060.3026 150723.2 -157946.94 638.16846 15538.641 194.38525 290.46937 1.8282435
- 1080 69.003517 -3807.3485 875.34276 -4682.6913 1482.2148 0 1055.6143 150725.66 -157946.19 416.14661 15546.427 195.90351 292.75831 1.802085
- 1100 70.315532 -3814.5517 894.42504 -4708.9768 1492.6318 0 1053.4891 150692.22 -157947.31 341.55654 15557.253 200.17416 299.12904 1.8640462
- 1120 71.62724 -3837.42 886.31149 -4723.7315 1497.9422 0 1047.1133 150677.33 -157946.12 4.9308474 15569.465 198.35833 296.42678 1.8247148
- 1140 72.956868 -3802.3965 899.40687 -4701.8034 1479.6329 0 1020.1254 150744.44 -157946 -142.99064 15582.446 201.2891 300.81318 1.8383791
- 1160 74.274932 -3810.7658 902.84695 -4713.6127 1472.5916 0 1018.8174 150740.5 -157945.52 12.783208 15594.928 202.059 301.90406 1.9647721
- 1180 75.595463 -3786.4338 929.44447 -4715.8783 1477.4053 0 1016.2942 150735.81 -157945.39 -53.70556 15606.416 208.01158 310.85718 1.9043666
- 1200 76.915409 -3800.0338 897.43664 -4697.4705 1483.1401 0 1059.31 150706.14 -157946.06 534.37576 15617.028 200.84816 300.11638 1.9100302
- 1220 78.119883 -3799.6824 882.65153 -4682.3339 1488.5302 0 1036.1696 150739.15 -157946.19 155.57627 15628.242 197.53922 295.16257 1.8974641
- 1240 79.419663 -3800.7533 911.18613 -4711.9394 1475.5968 0 1005.3229 150752.61 -157945.47 -457.64009 15638.953 203.92533 304.69739 1.9733514
- 1260 80.721954 -3763.5149 950.12041 -4713.6353 1441.6787 0 964.69517 150825.9 -157945.91 -604.24646 15647.017 212.6389 317.74138 2.0086447
- 1280 82.018768 -3770.742 937.09634 -4707.8384 1445.4659 0 949.37244 150842.61 -157945.28 -993.94783 15650.702 209.72409 313.39122 1.9703726
- 1300 83.314893 -3777.4899 904.34062 -4681.8306 1435.5873 0 967.49755 150860.85 -157945.76 -640.04936 15648.293 202.39329 302.46077 1.8535337
- 1320 84.617907 -3766.6204 885.81908 -4652.4395 1416.0678 0 971.89494 150906.86 -157947.27 -366.46049 15641.654 198.24813 296.26647 1.8149522
- 1340 85.931152 -3774.8032 919.58694 -4694.3901 1425.1776 0 939.16654 150887.07 -157945.81 -950.33698 15631.589 205.80544 307.5014 2.0019282
- 1360 87.242691 -3787.4243 922.65238 -4710.0767 1430.1028 0 964.01827 150842.71 -157946.91 -767.13405 15614.998 206.4915 308.53756 1.9863831
- 1380 88.556261 -3792.754 900.77391 -4693.5279 1420.8035 0 953.09514 150878.52 -157945.95 -1072.9667 15593.378 201.59505 301.19366 1.9946415
- 1400 89.868914 -3772.1032 910.85489 -4682.9581 1401.9732 0 959.20659 150901.09 -157945.23 -640.48972 15566.828 203.85119 304.58411 1.9776581
- 1420 91.085535 -3782.5246 898.64718 -4681.1718 1436.1885 0 1010.9254 150817.16 -157945.45 -21.80524 15536.721 201.11908 300.5555 1.8440133
- 1440 92.406331 -3775.4206 919.73488 -4695.1554 1446.1057 0 1018.1835 150785.23 -157944.68 46.810177 15507.157 205.83855 307.4904 2.123189
- 1460 93.732761 -3757.7457 938.91361 -4696.6593 1451.5945 0 1008.6517 150787.38 -157944.28 -175.88589 15478.297 210.13079 313.97065 2.030827
- 1480 95.057074 -3776.8625 933.4271 -4710.2896 1469.7064 0 1033.8521 150731.34 -157945.19 171.44717 15450.004 208.9029 312.19981 1.8912834
- 1500 96.391192 -3764.5196 945.12068 -4709.6403 1483.0898 0 1052.3029 150699.59 -157944.62 431.18844 15423.716 211.51995 316.14058 1.85565
- 1520 97.721669 -3760.514 960.29952 -4720.8136 1507.6965 0 1068.2902 150648.96 -157945.76 714.27148 15402.108 214.917 321.14587 2.0294443
- 1540 99.056402 -3787.9932 950.73472 -4738.728 1514.4781 0 1058.2368 150635.29 -157946.73 547.92963 15384.955 212.77638 318.01984 1.8639142
- 1560 100.30064 -3822.5612 921.12091 -4743.6821 1519.8628 0 1084.8337 150596.5 -157944.88 479.4088 15370.571 206.14875 308.02344 1.987069
- 1580 101.63827 -3832.4207 936.50822 -4768.9289 1562.5808 0 1124.0034 150490.87 -157946.38 833.06708 15360.019 209.59246 313.15266 2.0528778
- 1600 102.98354 -3862.3688 922.42346 -4784.7923 1571.2038 0 1110.9988 150479.2 -157946.19 674.29885 15354.399 206.44026 308.48417 1.9395764
- 1620 104.32562 -3863.8731 946.37539 -4810.2485 1562.9498 0 1094.323 150478.98 -157946.5 -224.35579 15352.811 211.80075 316.51174 1.9551706
- 1640 105.66368 -3834.5163 952.04367 -4786.5599 1536.5144 0 1078.6783 150544.66 -157946.41 -30.565669 15352.152 213.06933 318.41145 1.9589345
- 1660 107.00124 -3859.131 892.31028 -4751.4413 1515.0462 0 1076.4059 150603.91 -157946.81 227.01045 15352.058 199.70087 298.41871 1.8658052
- 1680 108.2363 -3858.2995 918.6578 -4776.9573 1533.9319 0 1064.9106 150570.69 -157946.49 335.15388 15352.595 205.5975 307.20976 1.9617869
- 1700 109.5659 -3850.0817 929.25672 -4779.3384 1552.5519 0 1094.2161 150519.21 -157945.31 393.76719 15353.331 207.96956 310.72982 2.0330981
- 1720 110.90017 -3890.603 917.87519 -4808.4781 1566.3302 0 1075.6092 150495.91 -157946.33 -76.371955 15355.997 205.42235 306.92393 2.0083539
- 1740 112.13829 -3891.5259 936.37478 -4827.9007 1568.2195 0 1085.8514 150464.14 -157946.11 0.9297943 15358.36 209.5626 313.09836 2.0719603
- 1760 113.46951 -3881.0244 903.38798 -4784.4124 1524.2547 0 1079.0557 150557.47 -157945.19 192.41461 15360.098 202.18008 302.05776 2.0203699
- 1780 114.81068 -3885.7248 910.74799 -4796.4728 1532.8732 0 1055.4583 150560.36 -157945.17 -530.84683 15362.305 203.82727 304.58876 1.8966227
- 1800 116.14689 -3907.0506 885.50025 -4792.5508 1533.7624 0 1068.2841 150550.77 -157945.37 240.13827 15362.751 198.17677 296.0834 1.9671724
- 1820 117.48197 -3898.1244 894.18625 -4792.3107 1521.378 0 1059.1428 150574.05 -157946.88 34.574046 15361.495 200.12072 298.96924 2.0234207
- 1840 118.82815 -3874.3766 895.94028 -4770.3169 1523.7865 0 1077.7882 150573.72 -157945.61 324.16201 15359.092 200.51327 299.59285 1.9530985
- 1860 120.06522 -3892.2617 891.17198 -4783.4337 1526.1544 0 1091.1167 150543.11 -157943.82 574.32363 15357.261 199.44612 297.92332 2.0928308
- 1880 121.40834 -3906.8943 911.93286 -4818.8271 1552.4086 0 1113.1993 150462.35 -157946.79 279.12422 15356.96 204.09245 304.90059 2.0679776
- 1900 122.76151 -3922.7591 879.82965 -4802.5888 1550.6607 0 1108.3657 150485.77 -157947.38 356.47291 15359.386 196.90768 294.18644 1.9563556
- 1920 124.11267 -3960.2437 869.21003 -4829.4537 1521.5339 0 1036.9974 150558.9 -157946.89 -839.29936 15362.76 194.53099 290.66184 1.8802157
- 1940 125.45713 -3954.661 876.75754 -4831.4186 1506.7448 0 1007.0383 150601.14 -157946.34 -1316.6937 15361.338 196.22014 293.17781 1.9123591
- 1960 126.70769 -3938.7558 876.41976 -4815.1756 1481.7627 0 996.84388 150652.15 -157945.93 -887.63902 15352.095 196.14454 293.08662 1.8680915
- 1980 128.05176 -3911.4383 894.43818 -4805.8765 1516.4382 0 1037.517 150585.32 -157945.15 -176.75144 15336.185 200.1771 299.12472 1.8815139
- 2000 129.4091 -3920.2641 888.06919 -4808.3333 1495.9942 0 1040.703 150601.72 -157946.75 -243.72475 15316.676 198.75171 296.94612 1.9653682
-Loop time of 129.409 on 1 procs for 2000 steps with 2500 atoms
-
-Pair time (%) = 109.108 (84.3128)
-Bond time (%) = 0.0499372 (0.0385887)
-Kspce time (%) = 3.30969 (2.55754)
-Neigh time (%) = 9.70209 (7.49723)
-Comm time (%) = 0.829103 (0.640684)
-Outpt time (%) = 0.00999022 (0.00771987)
-Other time (%) = 6.39989 (4.94547)
-
-Nlocal: 2500 ave 2500 max 2500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 21780 ave 21780 max 21780 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 2.34087e+06 ave 2.34087e+06 max 2.34087e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 2340869
-Ave neighs/atom = 936.348
-Ave special neighs/atom = 4
-Neighbor list builds = 100
-Dangerous builds = 6
-
diff --git a/examples/USER/drude/swm4-ndp/log.swm4-ndp.lang.8Jul15.linux.4 b/examples/USER/drude/swm4-ndp/log.swm4-ndp.lang.8Jul15.linux.4
deleted file mode 100644
index b43b75cc35..0000000000
--- a/examples/USER/drude/swm4-ndp/log.swm4-ndp.lang.8Jul15.linux.4
+++ /dev/null
@@ -1,230 +0,0 @@
-LAMMPS (8 Jul 2015)
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-special_bonds lj/coul 0.0 0.0 0.5
-
-pair_style lj/cut/coul/long 12.0 12.0
-kspace_style pppm 1.0e-3
-
-comm_modify vel yes
-read_data data.swm4-ndp
- orthogonal box = (-12 -12 -12) to (12 12 12)
- 1 by 2 by 2 MPI processor grid
- reading atoms ...
- 2500 atoms
- scanning bonds ...
- 1 = max bonds/atom
- scanning angles ...
- 1 = max angles/atom
- reading bonds ...
- 2000 bonds
- reading angles ...
- 500 angles
- 4 = max # of 1-2 neighbors
- 3 = max # of 1-3 neighbors
- 3 = max # of 1-4 neighbors
- 4 = max # of special neighbors
-
-pair_coeff 1 1 0.210939 3.183950 # ODw ODw
-pair_coeff * 2* 0.000000 0.0
-
-group ATOMS type 1:3
-2000 atoms in group ATOMS
-group CORES type 1
-500 atoms in group CORES
-group DRUDES type 4
-500 atoms in group DRUDES
-
-variable TK equal 300.0
-variable TDK equal 1.0
-variable PBAR equal 1.0
-
-neighbor 2.0 bin
-
-timestep 1.0
-
-fix DRUDE all drude C N N D
-
-velocity ATOMS create ${TK} 12345
-velocity ATOMS create 300 12345
-velocity DRUDES create ${TDK} 12345
-velocity DRUDES create 1 12345
-
-delete_bonds ATOMS multi
-PPPM initialization ...
- G vector (1/distance) = 0.217457
- grid = 10 10 10
- stencil order = 5
- estimated absolute RMS force accuracy = 0.197288
- estimated relative force accuracy = 0.000594128
- using double precision FFTs
- 3d grid and FFT values/proc = 1500 300
-Rebuild special list taking Drude particles into account
-Old max number of 1-2 to 1-4 neighbors: 4
-New max number of 1-2 to 1-4 neighbors: 4 (+0)
-Neighbor list info ...
- 1 neighbor list requests
- update every 1 steps, delay 10 steps, check yes
- master list distance cutoff = 14
- 2000 total bonds, 500 turned on, 1500 turned off
- 500 total angles, 0 turned on, 500 turned off
- 0 total dihedrals, 0 turned on, 0 turned off
- 0 total impropers, 0 turned on, 0 turned off
-
-fix TEMP all langevin/drude ${TK} 100. 1256 ${TDK} 20. 13977 zero yes
-fix TEMP all langevin/drude 300 100. 1256 ${TDK} 20. 13977 zero yes
-fix TEMP all langevin/drude 300 100. 1256 1 20. 13977 zero yes
-fix NPH ATOMS rigid/nph/small molecule iso ${PBAR} ${PBAR} 500.
-fix NPH ATOMS rigid/nph/small molecule iso 1 ${PBAR} 500.
-fix NPH ATOMS rigid/nph/small molecule iso 1 1 500.
-500 rigid bodies with 2000 atoms
- 0.832099 = max distance from body owner to body atom
-fix NVE DRUDES nve
-
-compute TEMP all temp/drude
-
-thermo_style custom step cpu etotal ke pe ebond eangle evdwl ecoul elong press vol temp c_TEMP[1] c_TEMP[2]
-thermo 20
-
-run 2000
-PPPM initialization ...
- G vector (1/distance) = 0.217457
- grid = 10 10 10
- stencil order = 5
- estimated absolute RMS force accuracy = 0.197288
- estimated relative force accuracy = 0.000594128
- using double precision FFTs
- 3d grid and FFT values/proc = 1500 300
-Rebuild special list taking Drude particles into account
-Old max number of 1-2 to 1-4 neighbors: 4
-New max number of 1-2 to 1-4 neighbors: 4 (+0)
-Memory usage per processor = 15.0906 Mbytes
-Step CPU TotEng KinEng PotEng E_bond E_angle E_vdwl E_coul E_long Press Volume Temp TEMP[1] TEMP[2]
- 0 0 4568.0415 903.41148 3664.63 623.46454 0 2890.2449 157955.66 -157804.74 244591.08 13824 202.18534 295.64644 14.858785
- 20 0.47649789 2915.1578 4579.5774 -1664.4195 561.91893 0 600.76451 155095.13 -157922.23 27379.77 14058.574 1024.9188 1455.9194 160.86778
- 40 0.97488093 1320.1721 3337.6372 -2017.4651 726.83344 0 585.5439 154587.28 -157917.12 18749.425 14485.651 746.97006 1101.4061 36.530914
- 60 1.4631288 284.06852 2671.4325 -2387.3639 575.54157 0 387.8792 154580.74 -157931.53 12104.741 15031.425 597.87207 886.98502 18.450413
- 80 1.937151 -462.53017 2214.284 -2676.8142 560.36347 0 254.65245 154447.22 -157939.05 6285.2465 15651.216 495.56131 739.13811 7.4024411
- 100 2.3922298 -965.19662 1839.831 -2805.0276 544.59528 0 115.80812 154469.59 -157935.02 2361.9397 16295.72 411.75795 615.12769 4.196977
- 120 2.832803 -1316.6351 1649.585 -2966.2202 554.6664 0 50.928925 154365.49 -157937.3 -493.85523 16925.293 369.18052 552.0345 2.7331855
- 140 3.2340388 -1590.9162 1440.6669 -3031.5831 526.07679 0 -24.44055 154404.35 -157937.57 -2586.2431 17517.285 322.42421 482.16117 2.297578
- 160 3.6521859 -1742.3401 1326.8812 -3069.2213 539.49044 0 -43.846659 154369.1 -157933.96 -3549.2196 18059.707 296.95874 444.11026 2.0644677
- 180 4.033325 -1895.1332 1224.1816 -3119.3148 555.27887 0 -18.261233 154275.94 -157932.27 -3762.2304 18545.518 273.97437 409.78413 1.806893
- 200 4.4333398 -2004.4682 1176.8828 -3181.351 565.0443 0 0.21425471 154190.38 -157936.99 -4346.6036 18973.342 263.38879 393.94856 1.7400558
- 220 4.8055639 -2094.1888 1098.3856 -3192.5744 592.45764 0 36.50238 154113.36 -157934.89 -4135.0794 19341.735 245.82095 367.67707 1.617053
- 240 5.1688328 -2178.9829 1086.8322 -3265.8151 617.63697 0 96.836936 153957.27 -157937.56 -4121.5262 19651.8 243.23528 363.77401 1.6722646
- 260 5.5313618 -2264.8265 1078.4348 -3343.2613 663.35817 0 167.76882 153763.13 -157937.52 -3799.3346 19907.052 241.35592 360.97385 1.6377289
- 280 5.8937738 -2325.7764 1097.4356 -3423.212 717.74089 0 235.0127 153562.96 -157938.92 -3696.0526 20111.414 245.60833 367.31076 1.7042318
- 300 6.254128 -2390.4932 1068.1054 -3458.5986 751.64681 0 295.31516 153435.34 -157940.9 -3512.2095 20268.754 239.04419 357.49427 1.665921
- 320 6.6138928 -2455.1776 1041.7419 -3496.9195 765.8972 0 331.14997 153345 -157938.97 -3020.0674 20383.474 233.14397 348.62385 1.7179273
- 340 6.9748628 -2536.9935 1050.7304 -3587.7239 793.64536 0 352.69908 153205.74 -157939.81 -3447.9127 20457.612 235.15562 351.6381 1.7214573
- 360 7.3319299 -2603.5606 966.90943 -3570.47 819.14306 0 391.00909 153158.89 -157939.51 -3164.629 20490.764 216.39631 323.51872 1.7254892
- 380 7.691319 -2594.787 1024.7927 -3619.5797 836.44816 0 434.32118 153047.12 -157937.47 -2902.9345 20485.923 229.35071 342.91482 1.7641915
- 400 8.044276 -2647.3896 982.46478 -3629.8543 864.59805 0 479.08516 152963.5 -157937.04 -2535.9236 20447.668 219.87764 328.69587 1.8030508
- 420 8.3971269 -2687.5263 1023.0437 -3710.57 928.04551 0 538.49845 152760.83 -157937.94 -2383.6292 20380.427 228.95928 342.31215 1.8044964
- 440 8.753284 -2765.2192 999.28342 -3764.5026 966.26754 0 577.15359 152631.24 -157939.17 -2391.0923 20286.676 223.64168 334.34309 1.7947669
- 460 9.1102748 -2806.7385 1004.2311 -3810.9696 996.86893 0 599.41867 152532.79 -157940.05 -2476.5754 20168.782 224.74899 335.97767 1.8475589
- 480 9.471664 -2830.2582 1013.6925 -3843.9506 1009.5553 0 624.64584 152464.58 -157942.73 -2210.7254 20027.747 226.86645 339.14841 1.8588685
- 500 9.8365009 -2865.4993 1024.473 -3889.9723 1017.2606 0 658.56598 152375.13 -157940.93 -2047.5735 19865.992 229.27916 342.78576 1.8103481
- 520 10.207523 -2918.9299 973.10292 -3892.0328 1049.357 0 699.16951 152300.27 -157940.83 -1453.4121 19688.211 217.78243 325.51403 1.8799495
- 540 10.583098 -2970.1121 925.84385 -3895.956 1077.9578 0 758.25478 152208.67 -157940.84 -821.19447 19499.417 207.20575 309.67486 1.8442683
- 560 10.962813 -3008.9942 954.33133 -3963.3255 1114.7309 0 751.85274 152112.75 -157942.66 -1023.0801 19304.314 213.58131 319.23167 1.8463043
- 580 11.351938 -3069.9822 951.38041 -4021.3626 1127.8186 0 765.20411 152027.82 -157942.2 -954.30565 19101.694 212.92089 318.20155 1.9391088
- 600 11.74351 -3090.3867 973.25557 -4063.6423 1123.3487 0 744.86978 152009.46 -157941.32 -1226.2333 18891.444 217.81659 325.5949 1.8227604
- 620 12.138507 -3114.2347 1002.2136 -4116.4483 1159.4812 0 766.24573 151899.05 -157941.23 -1406.6638 18672.922 224.29746 335.32178 1.8002314
- 640 12.53874 -3160.3172 973.01388 -4133.3311 1181.5814 0 805.79135 151821.94 -157942.65 -1444.0821 18448.163 217.7625 325.51017 1.8464735
- 660 12.945363 -3185.1871 975.57462 -4160.7618 1177.1798 0 795.84414 151809.59 -157943.38 -962.08053 18220.064 218.3356 326.36793 1.8252243
- 680 13.358243 -3226.8034 977.21534 -4204.0187 1215.3088 0 862.3869 151662.05 -157943.76 -538.09214 17991.009 218.7028 326.90984 1.8513045
- 700 13.774714 -3267.0358 979.72611 -4246.7619 1229.2873 0 878.80049 151588.58 -157943.43 -526.4724 17765.058 219.26471 327.74412 1.86738
- 720 14.198356 -3275.0063 987.91851 -4262.9248 1260.2342 0 905.19546 151515.01 -157943.36 -285.51035 17544.004 221.09819 330.48021 1.8901628
- 740 14.624448 -3298.9204 992.679 -4291.5994 1283.7665 0 917.78414 151449.24 -157942.39 351.98558 17329.448 222.1636 332.09658 1.843264
- 760 15.05056 -3316.7113 1010.6458 -4327.3571 1296.6728 0 951.2091 151368.47 -157943.71 419.51796 17123.095 226.18459 338.07068 1.9518407
- 780 15.504961 -3294.5707 1053.9493 -4348.52 1300.722 0 975.60682 151317.15 -157942 1040.7668 16927.715 235.87602 352.49204 2.1793007
- 800 15.933704 -3363.0539 987.22337 -4350.2773 1325.1641 0 1013.664 151255.26 -157944.36 1462.6199 16747.7 220.94262 330.24432 1.8985721
- 820 16.364414 -3437.2117 980.5397 -4417.7514 1350.8684 0 1029.953 151144.46 -157943.03 817.95684 16584.026 219.4468 327.9943 1.9129039
- 840 16.799625 -3465.5868 981.23685 -4446.8236 1388.7125 0 1043.4314 151066.43 -157945.4 1366.0731 16434.707 219.60282 328.17006 2.0308095
- 860 17.241996 -3460.2301 1020.3681 -4480.5981 1418.4709 0 1090.9207 150954.21 -157944.2 1450.0443 16300.524 228.36046 341.31823 2.0218282
- 880 17.688347 -3499.5491 994.43799 -4493.9871 1444.4283 0 1113.276 150893.43 -157945.12 2227.6739 16183.439 222.55726 332.59403 2.0408296
- 900 18.136371 -3526.9176 952.87144 -4479.789 1443.8422 0 1118.5107 150902.72 -157944.87 2220.1643 16085.505 213.25458 318.69359 1.9574553
- 920 18.599828 -3545.2479 976.95271 -4522.2006 1443.4309 0 1118.3924 150859.69 -157943.71 2107.6215 16006.466 218.64402 326.75181 1.9926282
- 940 19.064528 -3560.4406 994.62379 -4555.0644 1431.3624 0 1098.4902 150860.38 -157945.3 1495.9356 15944.46 222.59885 332.62316 2.0953461
- 960 19.529192 -3590.569 964.78915 -4555.3582 1431.9284 0 1092.1793 150866.87 -157946.34 1559.1687 15897.003 215.92179 322.6406 2.0442546
- 980 19.991661 -3599.6592 986.56344 -4586.2227 1435.7543 0 1034.8682 150889.35 -157946.2 679.01087 15862.242 220.79492 330.01359 1.9307016
- 1000 20.427668 -3634.9266 939.78172 -4574.7083 1424.4834 0 1022.664 150924.73 -157946.59 733.04572 15834.345 210.32508 314.30018 1.9584145
- 1020 20.873712 -3669.298 934.76265 -4604.0606 1452.3 0 1016.3445 150873.46 -157946.16 143.60284 15811.749 209.2018 312.55492 2.0808526
- 1040 21.319204 -3682.4175 935.86127 -4618.2788 1447.0344 0 1035.4526 150844.58 -157945.34 515.93558 15792.261 209.44767 312.98247 1.9790896
- 1060 21.766855 -3704.0833 901.03929 -4605.1226 1476.4857 0 1067.779 150794.42 -157943.8 1092.0636 15777.267 201.65444 301.3325 1.8948719
- 1080 22.214459 -3699.4923 921.66268 -4621.155 1475.7351 0 1079.7576 150767.2 -157943.85 1003.4205 15769.569 206.27 308.27973 1.8458618
- 1100 22.662445 -3667.6761 957.47147 -4625.1476 1507.2355 0 1102.9252 150708.15 -157943.46 927.20789 15768.898 214.28408 320.17339 2.0742837
- 1120 23.085055 -3668.1399 935.38917 -4603.5291 1507.3367 0 1080.9826 150753.9 -157945.75 810.87137 15775.175 209.34202 312.79082 2.0279075
- 1140 23.534417 -3710.7149 937.22068 -4647.9356 1499.5413 0 1020.4759 150776.54 -157944.49 -138.27816 15786.277 209.75191 313.34734 2.1346658
- 1160 23.985544 -3711.7493 900.74897 -4612.4983 1430.3269 0 990.84122 150911.11 -157944.78 8.4592568 15798.538 201.58947 301.24561 1.8661211
- 1180 24.439474 -3729.7115 928.82825 -4658.5398 1435.7711 0 937.43508 150913.97 -157945.72 -905.33202 15809.125 207.87367 310.65722 1.8872897
- 1200 24.895124 -3738.2838 909.79315 -4648.077 1436.4199 0 938.10918 150922.8 -157945.41 -1112.9968 15812.511 203.61357 304.28121 1.8714711
- 1220 25.352201 -3757.8302 907.08742 -4664.9176 1424.1514 0 930.13653 150924.86 -157944.06 -1078.0621 15807.893 203.00803 303.40134 1.8521625
- 1240 25.780748 -3778.5355 905.88168 -4684.4171 1453.9568 0 959.37689 150846.21 -157943.96 -975.25032 15795.393 202.73818 303.00695 1.778808
- 1260 26.238145 -3773.7584 879.94641 -4653.7048 1473.5812 0 1002.67 150815.41 -157945.36 -360.58922 15776.466 196.93381 294.2433 1.9174557
- 1280 26.696751 -3755.4956 904.13603 -4659.6316 1493.7103 0 1017.8327 150773.94 -157945.12 -256.88128 15755.525 202.3475 302.35592 1.9294965
- 1300 27.158244 -3754.9246 903.51795 -4658.4425 1498.1329 0 1006.1786 150782.15 -157944.9 -455.2258 15732.436 202.20917 302.19365 1.8353806
- 1320 27.619539 -3758.1232 913.25769 -4671.3808 1500.2049 0 1032.0703 150739.71 -157943.37 -251.62277 15706.775 204.38895 305.38485 1.9968111
- 1340 28.079132 -3784.7481 937.61449 -4722.3626 1505.7439 0 993.46365 150723.27 -157944.84 -853.9871 15680.38 209.84005 313.60153 1.8911101
- 1360 28.514251 -3808.7787 864.89279 -4673.6715 1475.0618 0 1009.2569 150785.65 -157943.64 -331.64382 15650.208 193.56478 289.20988 1.8929896
- 1380 28.975972 -3798.7281 892.2622 -4690.9903 1465.561 0 993.58051 150793.83 -157943.96 -567.64508 15617.156 199.69011 298.39786 1.8757635
- 1400 29.439238 -3807.9228 893.51775 -4701.4406 1459.3875 0 1000.4434 150784.38 -157945.65 -456.80001 15580.856 199.97111 298.79789 1.925086
- 1420 29.904427 -3818.6783 890.66153 -4709.3398 1515.8208 0 1064.6851 150655.36 -157945.21 450.86768 15542.76 199.33188 297.83132 1.927452
- 1440 30.368352 -3822.016 910.79285 -4732.8089 1539.2325 0 1076.0339 150597.99 -157946.07 429.02044 15506.302 203.83731 304.53724 2.0216852
- 1460 30.835555 -3821.2117 931.47963 -4752.6914 1540.1582 0 1089.9477 150561.76 -157944.55 645.54716 15472.89 208.46705 311.56653 1.8487206
- 1480 31.306455 -3838.255 920.25737 -4758.5124 1546.6509 0 1107.4468 150533.86 -157946.47 556.76352 15443.298 205.95549 307.74395 1.9637305
- 1500 31.747528 -3839.4323 942.18813 -4781.6204 1557.1836 0 1105.7209 150502.68 -157947.21 535.34633 15417.723 210.86364 315.07463 2.0384198
- 1520 32.218974 -3827.551 925.42642 -4752.9774 1555.4578 0 1097.174 150540.89 -157946.5 680.16246 15396 207.11233 309.42351 2.0793499
- 1540 32.691924 -3836.1802 885.40721 -4721.5874 1558.3851 0 1144.6478 150521.13 -157945.75 1216.5367 15378.972 198.15595 296.02524 2.015983
- 1560 33.164075 -3830.4342 955.31807 -4785.7523 1574.0464 0 1105.7294 150481.06 -157946.59 169.17645 15369.126 213.80214 319.4694 2.0400237
- 1580 33.636497 -3808.4082 948.31996 -4756.7281 1556.8058 0 1079.1205 150552.4 -157945.06 603.87966 15363.124 212.23595 317.13706 2.0112224
- 1600 34.111529 -3835.9681 925.63461 -4761.6027 1575.0508 0 1091.3896 150517.16 -157945.2 356.94873 15359.871 207.15893 309.60148 1.8514712
- 1620 34.558112 -3865.8357 866.45292 -4732.2886 1577.3357 0 1137.1716 150497.63 -157944.43 945.81112 15359.844 193.91394 289.72922 1.8926829
- 1640 35.029171 -3849.5025 884.49282 -4733.9954 1547.0606 0 1101.4292 150561.92 -157944.41 703.96326 15365.598 197.95131 295.76038 1.913597
- 1660 35.495665 -3861.3162 906.62112 -4767.9373 1547.2773 0 1074.8986 150555.48 -157945.6 46.512723 15375.298 202.90367 303.1667 1.9573677
- 1680 35.959871 -3857.7679 907.8657 -4765.6336 1547.7327 0 1089.3299 150543.52 -157946.22 383.48079 15386.165 203.18221 303.5736 2.0202069
- 1700 36.428885 -3869.0902 891.82145 -4760.9117 1512.1728 0 1012.6239 150658.31 -157944.02 -488.95961 15397.869 199.59147 298.24425 1.8990607
- 1720 36.903833 -3870.4685 893.82411 -4764.2926 1485.7646 0 989.27762 150706.25 -157945.59 -542.70653 15406.338 200.03967 298.80302 2.1113341
- 1740 37.380529 -3847.3408 893.93384 -4741.2746 1509.8117 0 1031.6641 150663.04 -157945.79 -307.1162 15410.521 200.06423 298.90093 2.0090208
- 1760 37.827319 -3840.438 868.84851 -4709.2865 1474.404 0 1018.599 150744.2 -157946.49 -276.44721 15412.838 194.45008 290.51398 1.9203414
- 1780 38.297568 -3842.0322 910.50606 -4752.5383 1494.2187 0 1002.3762 150696.05 -157945.18 -585.57252 15412.983 203.77313 304.47127 1.9624414
- 1800 38.76671 -3861.9431 881.98228 -4743.9254 1471.6721 0 978.01808 150752.55 -157946.17 -711.07254 15409.636 197.38944 294.90206 1.9749925
- 1820 39.233968 -3890.8613 856.10452 -4746.9658 1505.1405 0 991.9875 150701.72 -157945.82 -509.17282 15401.428 191.59795 286.24213 1.9311068
- 1840 39.704207 -3860.2881 907.57785 -4767.866 1492.5264 0 999.80677 150685.45 -157945.65 -697.50098 15387.414 203.11779 303.52338 1.9123566
- 1860 40.174673 -3879.0681 938.58496 -4817.653 1532.9628 0 1046.6919 150550.41 -157947.72 -311.83188 15369.15 210.05724 313.84514 2.0580305
- 1880 40.646746 -3871.1182 925.64972 -4796.7679 1531.6363 0 1064.5321 150553.96 -157946.9 136.0161 15350.638 207.16231 309.48972 2.0957912
- 1900 41.120691 -3868.9005 949.1652 -4818.0657 1593.1686 0 1150.4095 150384.01 -157945.65 753.94006 15333.301 212.42512 317.39691 2.0615952
- 1920 41.59464 -3868.6343 954.03473 -4822.669 1610.5603 0 1192.2159 150320.88 -157946.33 1209.5547 15321.106 213.51493 319.06152 2.011006
- 1940 42.037294 -3884.0548 926.13369 -4810.1885 1595.5448 0 1167.6153 150372.25 -157945.6 1289.8018 15318.433 207.27062 309.70304 1.9619634
- 1960 42.507917 -3889.403 953.52537 -4842.9284 1598.8799 0 1116.9498 150388.89 -157947.65 327.93587 15323.804 213.40093 318.9112 1.9579466
- 1980 42.973861 -3911.0951 911.40927 -4822.5043 1553.4244 0 1085.4519 150485.64 -157947.02 169.14591 15332.113 203.97527 304.77814 1.9637281
- 2000 43.43889 -3892.0279 902.31728 -4794.3452 1534.2125 0 1088.703 150530.25 -157947.51 473.37009 15341.654 201.94046 301.71557 1.9929295
-Loop time of 43.4389 on 4 procs for 2000 steps with 2500 atoms
-
-Pair time (%) = 30.8131 (70.9343)
-Bond time (%) = 0.0167851 (0.0386406)
-Kspce time (%) = 2.78529 (6.41196)
-Neigh time (%) = 2.7229 (6.26835)
-Comm time (%) = 2.36382 (5.4417)
-Outpt time (%) = 0.00704503 (0.0162182)
-Other time (%) = 4.72998 (10.8888)
-
-Nlocal: 625 ave 641 max 600 min
-Histogram: 1 0 0 0 0 0 0 2 0 1
-Nghost: 13465.2 ave 13518 max 13362 min
-Histogram: 1 0 0 0 0 0 1 0 0 2
-Neighs: 585334 ave 608376 max 546210 min
-Histogram: 1 0 0 0 0 0 1 0 1 1
-
-Total # of neighbors = 2341334
-Ave neighs/atom = 936.534
-Ave special neighs/atom = 4
-Neighbor list builds = 100
-Dangerous builds = 7
-
diff --git a/examples/USER/drude/swm4-ndp/log.swm4-ndp.nh.8Jul15.linux.1 b/examples/USER/drude/swm4-ndp/log.swm4-ndp.nh.8Jul15.linux.1
deleted file mode 100644
index 5180a5ff69..0000000000
--- a/examples/USER/drude/swm4-ndp/log.swm4-ndp.nh.8Jul15.linux.1
+++ /dev/null
@@ -1,236 +0,0 @@
-LAMMPS (8 Jul 2015)
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-special_bonds lj/coul 0.0 0.0 0.5
-
-pair_style lj/cut/coul/long 12.0 12.0
-kspace_style pppm 1.0e-3
-
-read_data data.swm4-ndp
- orthogonal box = (-12 -12 -12) to (12 12 12)
- 1 by 1 by 1 MPI processor grid
- reading atoms ...
- 2500 atoms
- scanning bonds ...
- 1 = max bonds/atom
- scanning angles ...
- 1 = max angles/atom
- reading bonds ...
- 2000 bonds
- reading angles ...
- 500 angles
- 4 = max # of 1-2 neighbors
- 3 = max # of 1-3 neighbors
- 3 = max # of 1-4 neighbors
- 4 = max # of special neighbors
-
-pair_coeff 1 1 0.210939 3.183950 # ODw ODw
-pair_coeff * 2* 0.000000 0.0
-
-group ATOMS type 1:3
-2000 atoms in group ATOMS
-group CORES type 1
-500 atoms in group CORES
-group DRUDES type 4
-500 atoms in group DRUDES
-
-variable TK equal 300.0
-variable TDK equal 1.0
-variable PBAR equal 1.0
-
-neighbor 2.0 bin
-
-timestep 1.0
-
-fix DRUDE all drude C N N D
-
-velocity ATOMS create ${TK} 12345
-velocity ATOMS create 300 12345
-velocity DRUDES create ${TDK} 12345
-velocity DRUDES create 1 12345
-
-delete_bonds ATOMS multi
-PPPM initialization ...
- G vector (1/distance) = 0.217457
- grid = 10 10 10
- stencil order = 5
- estimated absolute RMS force accuracy = 0.197288
- estimated relative force accuracy = 0.000594128
- using double precision FFTs
- 3d grid and FFT values/proc = 3375 1000
-Rebuild special list taking Drude particles into account
-Old max number of 1-2 to 1-4 neighbors: 4
-New max number of 1-2 to 1-4 neighbors: 4 (+0)
-Neighbor list info ...
- 1 neighbor list requests
- update every 1 steps, delay 10 steps, check yes
- master list distance cutoff = 14
- 2000 total bonds, 500 turned on, 1500 turned off
- 500 total angles, 0 turned on, 500 turned off
- 0 total dihedrals, 0 turned on, 0 turned off
- 0 total impropers, 0 turned on, 0 turned off
-
-comm_modify vel yes
-compute TATOM ATOMS temp/com
-compute TEMP all temp/drude
-
-fix DTDIR all drude/transform/direct
-fix RIGID ATOMS rigid/npt/small molecule temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500
-fix RIGID ATOMS rigid/npt/small molecule temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 500
-fix RIGID ATOMS rigid/npt/small molecule temp 300 300 100 iso ${PBAR} ${PBAR} 500
-fix RIGID ATOMS rigid/npt/small molecule temp 300 300 100 iso 1 ${PBAR} 500
-fix RIGID ATOMS rigid/npt/small molecule temp 300 300 100 iso 1 1 500
-500 rigid bodies with 2000 atoms
- 0.832099 = max distance from body owner to body atom
-fix_modify RIGID temp TATOM press thermo_press
-WARNING: Temperature for fix modify is not for group all (../fix_rigid_nh_small.cpp:1395)
-fix NVT DRUDES nvt temp ${TDK} ${TDK} 100.0
-fix NVT DRUDES nvt temp 1 ${TDK} 100.0
-fix NVT DRUDES nvt temp 1 1 100.0
-fix DTINV all drude/transform/inverse
-
-thermo_style custom step cpu etotal ke pe ebond eangle evdwl ecoul elong press vol temp c_TEMP[1] c_TEMP[2]
-thermo 20
-
-run 2000
-PPPM initialization ...
- G vector (1/distance) = 0.217457
- grid = 10 10 10
- stencil order = 5
- estimated absolute RMS force accuracy = 0.197288
- estimated relative force accuracy = 0.000594128
- using double precision FFTs
- 3d grid and FFT values/proc = 3375 1000
-Rebuild special list taking Drude particles into account
-Old max number of 1-2 to 1-4 neighbors: 4
-New max number of 1-2 to 1-4 neighbors: 4 (+0)
-Memory usage per processor = 24.8361 Mbytes
-Step CPU TotEng KinEng PotEng E_bond E_angle E_vdwl E_coul E_long Press Volume Temp TEMP[1] TEMP[2]
- 0 0 4568.0415 903.41148 3664.63 623.46454 0 2890.2449 157955.66 -157804.74 244591.08 13824 202.18534 295.64644 14.858785
- 20 1.5779378 3742.6839 5338.7884 -1596.1045 567.30749 0 662.23765 155098.36 -157924.01 31679.424 13979.574 1194.8318 1690.2246 201.65659
- 40 3.2595179 2752.8331 4407.7651 -1654.932 793.00135 0 870.33079 154593.76 -157912.03 27394.571 14278.56 986.46688 1450.7477 55.932382
- 60 4.9160559 1995.591 3982.0372 -1986.4462 660.67737 0 750.60932 154536.67 -157934.4 22230.527 14691.401 891.1881 1315.7324 40.317107
- 80 6.5368109 1376.4607 3451.5429 -2075.0822 617.73899 0 606.3673 154625.69 -157924.88 17342.36 15201.343 772.46238 1147.1933 21.455584
- 100 8.1206679 885.61474 3037.6308 -2152.0161 536.23281 0 448.92334 154793.04 -157930.22 13263.15 15783.251 679.82802 1011.6854 14.7536
- 120 9.6622779 487.58833 2926.9844 -2439.396 534.45257 0 332.92672 154624.58 -157931.35 8680.1072 16409.225 655.06511 977.0118 9.8615914
- 140 11.151044 159.92993 2531.0941 -2371.1641 507.26614 0 248.61605 154802.7 -157929.75 6399.7614 17052.819 566.46405 845.55948 7.1402545
- 160 12.594065 -100.92554 2408.1685 -2509.0941 490.99513 0 134.36067 154800.59 -157935.04 3836.8939 17698.15 538.95306 805.19219 5.3968881
- 180 13.99897 -313.40437 2221.7416 -2535.1459 469.97779 0 75.805558 154853.24 -157934.17 1959.0151 18334.826 497.23032 743.14066 4.4151864
- 200 15.366489 -490.94535 2067.2605 -2558.2059 455.16264 0 77.545085 154841.14 -157932.06 1193.2843 18956.449 462.65715 691.7234 3.5993432
- 220 16.600555 -642.90899 1962.7268 -2605.6358 481.409 0 64.82886 154779.27 -157931.14 257.97318 19559.017 439.26229 657.06726 2.7738353
- 240 17.905356 -770.44499 1795.759 -2566.204 467.25833 0 68.82314 154829.98 -157932.26 19.366424 20139.417 401.89456 601.24562 2.3886434
- 260 19.179106 -878.63388 1752.9497 -2631.5836 476.38325 0 71.933328 154747.16 -157927.06 -779.27927 20696.165 392.31375 587.06527 2.0260796
- 280 20.338816 -971.86313 1649.5511 -2621.4143 473.83718 0 58.460942 154779.6 -157933.32 -1008.6839 21226.44 369.17293 552.5314 1.7176302
- 300 21.569212 -1057.5245 1580.9766 -2638.5012 480.33124 0 92.042617 154721.84 -157932.72 -1273.0871 21728.981 353.82581 529.63244 1.5049172
- 320 22.749114 -1132.8131 1507.0527 -2639.8658 477.51281 0 107.39942 154707.48 -157932.26 -1098.1682 22203.702 337.28149 504.90539 1.3591193
- 340 23.866651 -1199.4814 1495.1233 -2694.6047 479.99745 0 106.51864 154656.08 -157937.2 -1429.2857 22652.428 334.61166 500.95977 1.2462004
- 360 25.082959 -1264.8469 1440.8985 -2705.7454 491.71868 0 107.29672 154624.8 -157929.57 -1584.3973 23073.056 322.47604 482.79111 1.2009575
- 380 26.115491 -1323.6479 1376.047 -2699.695 497.4857 0 130.64748 154603.75 -157931.58 -1822.0261 23465.375 307.96215 461.10877 1.0530068
- 400 27.098619 -1373.3921 1374.977 -2748.3691 504.29487 0 124.46131 154555.55 -157932.67 -2021.5919 23828.229 307.72267 460.78429 0.98399317
- 420 28.070089 -1426.0355 1375.3813 -2801.4168 515.478 0 142.00079 154473.71 -157932.61 -2208.8244 24160.02 307.81316 460.97813 0.86759754
- 440 29.088747 -1476.2448 1329.2669 -2805.5117 535.72651 0 196.6858 154393.5 -157931.42 -1618.3009 24460.675 297.49266 445.47247 0.93805929
- 460 30.039555 -1527.7744 1320.4118 -2848.1861 568.66085 0 263.35802 154252.43 -157932.64 -1494.5444 24734.828 295.51087 442.54962 0.84234766
- 480 30.98472 -1576.2009 1300.9323 -2877.1332 594.86236 0 314.31593 154144.87 -157931.19 -1089.6762 24985.934 291.15132 436.02273 0.82622001
- 500 31.921181 -1626.4788 1317.6697 -2944.1486 623.62396 0 334.61944 154026.32 -157928.71 -1168.0859 25218.234 294.89719 441.63818 0.82542904
- 520 32.850868 -1678.487 1262.6568 -2941.1438 633.47682 0 363.44379 153992.91 -157930.98 -1163.3304 25431.978 282.58518 423.21273 0.76490406
- 540 33.831238 -1726.1374 1271.5003 -2997.6376 640.74261 0 345.52688 153948.98 -157932.89 -1537.3705 25626.826 284.56437 426.19842 0.72713952
- 560 34.751061 -1771.2597 1269.233 -3040.4927 644.30805 0 317.8435 153929.28 -157931.92 -1722.5181 25799.253 284.05695 425.41542 0.77189915
- 580 35.665466 -1815.0265 1246.413 -3061.4395 683.24088 0 371.72686 153815.69 -157932.1 -1494.5382 25947.498 278.94979 417.73291 0.82565978
- 600 36.573731 -1858.3541 1196.3137 -3054.6678 696.06741 0 437.52527 153744.09 -157932.35 -954.95797 26075.526 267.73745 400.95599 0.76490653
- 620 37.479106 -1899.6548 1179.8195 -3079.4743 696.68256 0 400.17078 153755.86 -157932.18 -1545.546 26187.542 264.04602 395.42296 0.76404516
- 640 38.439799 -1936.5953 1175.0129 -3111.6082 690.67817 0 392.53009 153736.67 -157931.49 -1651.1722 26278.598 262.97029 393.82361 0.73771389
- 660 39.342719 -1974.4946 1176.582 -3151.0766 687.10898 0 368.78109 153725.56 -157932.53 -1642.1352 26346.954 263.32147 394.35652 0.72471807
- 680 40.233007 -2011.9427 1170.7634 -3182.7062 704.7553 0 376.83243 153670.03 -157934.32 -1891.1355 26391.697 262.01926 392.39338 0.74699214
- 700 41.124436 -2051.0351 1135.0688 -3186.1039 725.49013 0 408.02789 153612.64 -157932.26 -1554.558 26411.443 254.03072 380.39243 0.79925352
- 720 42.014817 -2087.2728 1127.2712 -3214.544 747.73788 0 483.80639 153486.98 -157933.07 -1246.9189 26409.313 252.28561 377.77086 0.81053421
- 740 42.908141 -2122.8783 1145.0602 -3267.9385 791.69089 0 545.96341 153327.46 -157933.05 -1064.8488 26390.224 256.26683 383.71741 0.85313379
- 760 43.799068 -2155.8658 1189.0654 -3344.9312 789.63603 0 492.27945 153309.89 -157936.74 -1502.4138 26356.52 266.11528 398.4847 0.84422302
- 780 44.690825 -2197.1759 1166.0016 -3363.1774 813.89866 0 521.14986 153239.56 -157937.79 -1316.1431 26304.488 260.95354 390.75511 0.82849551
- 800 45.65434 -2236.6034 1147.1342 -3383.7376 858.77647 0 581.50775 153111.46 -157935.49 -1059.9568 26235.547 256.73099 384.3699 0.93971538
- 820 46.655089 -2273.5686 1128.3309 -3401.8996 876.66305 0 635.8842 153020.42 -157934.87 -522.03009 26154.47 252.52277 378.09253 0.87820184
- 840 47.581215 -2310.5392 1107.1453 -3417.6845 906.73 0 663.59923 152946.29 -157934.31 -660.73299 26066.561 247.78139 370.96848 0.9116362
- 860 48.461532 -2342.7319 1130.0857 -3472.8176 942.10066 0 680.8635 152839.09 -157934.87 -541.95751 25971.767 252.91551 378.61448 1.0117334
- 880 49.348792 -2377.0856 1100.1359 -3477.2215 941.37588 0 700.77054 152814.73 -157934.1 -443.18233 25871.504 246.21267 368.56741 1.0107473
- 900 50.240716 -2408.6694 1120.4615 -3529.131 953.77939 0 683.49952 152768.93 -157935.34 -805.27426 25765.603 250.76159 375.35036 1.0825367
- 920 51.130132 -2442.8312 1111.7289 -3554.56 950.77289 0 674.01395 152754.6 -157933.95 -905.29746 25651.192 248.80721 372.46424 0.9955159
- 940 52.02236 -2475.7651 1083.1001 -3558.8652 929.08218 0 652.94438 152792.16 -157933.05 -788.57962 25527.175 242.40003 362.8243 1.0666862
- 960 52.924057 -2508.9913 1065.8755 -3574.8668 958.92048 0 698.81111 152699.64 -157932.24 -628.47136 25394.225 238.54512 356.97396 1.2103698
- 980 53.828788 -2536.4577 1080.5323 -3616.99 965.47688 0 709.51639 152642.64 -157934.62 -711.96055 25254.689 241.82535 361.89287 1.2066617
- 1000 54.736123 -2567.3495 1049.6524 -3617.0019 961.00327 0 711.26219 152645.74 -157935.01 -767.44539 25108.887 234.91437 351.52221 1.2288643
- 1020 55.707224 -2595.1206 1073.4918 -3668.6124 974.79134 0 682.20149 152609.52 -157935.12 -1086.5823 24955.503 240.24966 359.53972 1.1890491
- 1040 56.677394 -2626.5258 1072.5969 -3699.1227 1013.3934 0 711.73335 152511.92 -157936.17 -993.59976 24792.452 240.04939 359.23966 1.1887504
- 1060 57.582305 -2655.4118 1059.0687 -3714.4806 1011.7018 0 747.43846 152460.24 -157933.86 -555.51961 24621.133 237.02176 354.6316 1.3280226
- 1080 58.451085 -2684.3286 1093.9034 -3778.232 1041.5624 0 765.98574 152348.29 -157934.07 -993.29607 24444.559 244.81782 366.39031 1.183205
- 1100 59.320593 -2716.1558 1073.5935 -3789.7493 1046.6309 0 741.4524 152358.32 -157936.15 -1031.9439 24260.537 240.27243 359.559 1.2187426
- 1120 60.197434 -2748.4358 1043.9493 -3792.3851 1050.7685 0 732.61894 152361.65 -157937.42 -1173.2273 24068.431 233.638 349.62448 1.1977845
- 1140 61.088693 -2777.1545 1036.6106 -3813.7651 1060.884 0 757.21086 152307.36 -157939.22 -1043.4335 23867.228 231.99557 347.17994 1.1628589
- 1160 62.010573 -2805.5456 1027.0164 -3832.5621 1057.9262 0 777.84714 152269.56 -157937.89 -729.25379 23659.194 229.84839 343.97766 1.1301417
- 1180 62.973114 -2832.7144 1030.8608 -3863.5752 1084.2376 0 767.80175 152221.94 -157937.56 -1365.8515 23446.354 230.70875 345.24169 1.1814637
- 1200 63.943778 -2860.0062 1032.0824 -3892.0886 1078.2587 0 781.38106 152185.86 -157937.59 -1050.1069 23225.033 230.98216 345.65138 1.1817665
- 1220 64.923382 -2887.3006 1026.4756 -3913.7762 1073.1543 0 809.51178 152141.13 -157937.57 -956.1976 22997.996 229.72734 343.81693 1.0887098
- 1240 65.912183 -2912.0696 1020.0729 -3932.1425 1095.3889 0 826.297 152085.57 -157939.4 -534.84968 22767.897 228.2944 341.63565 1.15531
- 1260 66.908861 -2938.0025 1009.7902 -3947.7927 1120.1948 0 846.76965 152025.28 -157940.04 -581.84084 22538.229 225.99312 338.22714 1.0731061
- 1280 67.970707 -2960.3724 1046.6347 -4007.0071 1144.3297 0 866.43256 151921.62 -157939.39 -368.35961 22310.088 234.239 350.59018 1.0681573
- 1300 68.984941 -2983.8905 1039.0599 -4022.9504 1162.4788 0 878.40157 151876.66 -157940.49 -408.4644 22085.613 232.54373 348.07145 1.0232144
- 1320 70.043952 -3009.5808 969.8918 -3979.4726 1186.5907 0 935.08613 151836.22 -157937.36 431.8242 21865.457 217.06378 324.88371 0.98977725
- 1340 71.117119 -3028.1057 1016.1027 -4044.2084 1215.7197 0 933.65661 151744.63 -157938.22 -118.90908 21653.612 227.40587 340.39676 0.96927182
- 1360 72.19871 -3048.8293 986.21586 -4035.0452 1231.0917 0 974.10814 151697.47 -157937.72 485.3122 21448.458 220.71713 330.39668 0.91660237
- 1380 73.289545 -3067.6975 1046.3647 -4114.0622 1252.358 0 948.20869 151626.66 -157941.29 -131.77945 21251.912 234.17856 350.55699 0.95332826
- 1400 74.389534 -3091.6437 1003.804 -4095.4478 1223.2343 0 914.21639 151708.69 -157941.59 -228.59592 21060.319 224.6534 336.27611 0.95868112
- 1420 75.496459 -3117.9845 1017.2871 -4135.2716 1252.8701 0 934.95412 151617.13 -157940.22 -328.62774 20872.161 227.67095 340.80959 0.93833238
- 1440 76.611495 -3137.2342 990.73612 -4127.9703 1224.5861 0 925.81135 151661.05 -157939.42 -23.294916 20687.614 221.72878 331.93708 0.86871384
- 1460 77.73649 -3159.4947 1040.535 -4200.0297 1218.936 0 881.92261 151636.87 -157937.75 -581.29505 20507.346 232.87387 348.59778 0.96029886
- 1480 78.872562 -3183.8273 1037.9432 -4221.7705 1246.5207 0 908.21966 151561.59 -157938.1 -884.42345 20328.04 232.29381 347.7323 0.95226246
- 1500 80.110645 -3206.5826 1008.5663 -4215.1489 1236.8936 0 929.15034 151558.28 -157939.47 -91.502556 20149.349 225.7192 337.88949 0.92718943
- 1520 81.168804 -3228.1152 994.3422 -4222.4574 1276.2214 0 948.25706 151492.45 -157939.39 -262.49453 19974.554 222.53583 333.16141 0.83959152
- 1540 82.328931 -3248.9878 997.70762 -4246.6954 1273.2453 0 944.04689 151475.31 -157939.3 -310.12487 19802.717 223.28901 334.28865 0.84316615
- 1560 83.500822 -3268.9264 1001.6639 -4270.5903 1283.2174 0 972.25539 151413.47 -157939.53 -368.92162 19633.499 224.17444 335.57814 0.91870789
- 1580 84.681217 -3289.8506 972.05937 -4261.9099 1290.892 0 995.40503 151394.08 -157942.29 309.3174 19467.313 217.54888 325.64947 0.91261747
- 1600 85.872982 -3306.0485 999.0593 -4305.1078 1336.2852 0 1018.2817 151281.27 -157940.94 78.176324 19307.332 223.59152 334.68976 0.94786237
- 1620 87.166941 -3323.911 1023.7518 -4347.6628 1346.5659 0 1012.0297 151235.76 -157942.02 401.58054 19152.885 229.11774 342.98696 0.92107142
- 1640 88.373719 -3346.3201 1013.0953 -4359.4153 1368.3551 0 1038.3633 151174.74 -157940.87 115.49888 19004.339 226.7328 339.39185 0.96123977
- 1660 89.588199 -3366.6764 980.18808 -4346.8645 1385.5623 0 1066.3348 151143.21 -157941.97 785.51107 18860.969 219.3681 328.38652 0.89253119
- 1680 90.812635 -3382.4343 999.75094 -4382.1852 1367.9173 0 1045.8848 151142.33 -157938.32 549.73441 18726.008 223.74631 334.953 0.88544944
- 1700 92.044767 -3400.8462 996.00209 -4396.8483 1351.6629 0 1019.0394 151174.27 -157941.83 32.327852 18598.28 222.90731 333.67893 0.91827006
- 1720 93.284649 -3418.3313 989.38116 -4407.7125 1347.9882 0 1026.3475 151161.41 -157943.46 700.69172 18474.978 221.42553 331.45637 0.92100955
- 1740 94.538928 -3435.1347 964.16624 -4399.301 1357.6456 0 1051.1466 151135.74 -157943.84 477.68306 18358.2 215.78238 322.997 0.92157841
- 1760 95.90276 -3452.4681 996.08241 -4448.5506 1365.9896 0 1001.3994 151128.36 -157944.3 -77.655143 18246.618 222.92529 333.72093 0.88815023
- 1780 97.200704 -3470.0186 947.16368 -4417.1823 1357.1769 0 1006.9477 151162.27 -157943.57 100.19368 18137.3 211.97718 317.3159 0.87577473
- 1800 98.461648 -3484.6818 988.75293 -4473.4348 1367.5971 0 995.1924 151106.14 -157942.36 -208.37477 18030.204 221.28494 331.23294 0.94635825
- 1820 99.729642 -3503.5324 959.4974 -4463.0298 1386.9033 0 1035.1867 151057.26 -157942.38 196.09637 17924.392 214.73749 321.44422 0.89454363
- 1840 101.00392 -3518.4137 985.10207 -4503.5157 1425.227 0 1062.1927 150951.14 -157942.08 189.40933 17821.795 220.46787 330.02248 0.91769756
- 1860 102.28783 -3531.6076 978.71334 -4510.3209 1447.6145 0 1081.8026 150905.2 -157944.94 369.13672 17723.495 219.03805 327.84302 0.99005655
- 1880 103.57975 -3546.6803 982.10151 -4528.7818 1416.6032 0 1040.8725 150959.42 -157945.68 206.83653 17629.384 219.79633 328.97668 0.9960403
- 1900 104.81168 -3563.7438 961.75306 -4525.4969 1426.2883 0 1055.2567 150936.42 -157943.46 223.06115 17537.856 215.24231 322.15829 0.97986655
- 1920 106.04042 -3579.7815 953.8957 -4533.6772 1420.242 0 1053.3469 150938.67 -157945.93 264.48404 17448.909 213.48382 319.52979 0.96489929
- 1940 107.27692 -3592.4628 995.11883 -4587.5816 1434.5738 0 1036.2736 150885.59 -157944.02 -203.71783 17362.885 222.70964 333.32982 1.0238542
- 1960 108.52049 -3607.1225 959.8186 -4566.9411 1454.811 0 1091.6157 150830.59 -157943.96 412.09226 17278.194 214.80937 321.46995 1.0586113
- 1980 109.76987 -3621.5836 950.82575 -4572.4094 1481.3655 0 1148.5036 150742.3 -157944.58 1156.6083 17197.362 212.79675 318.42806 1.1085537
- 2000 111.02457 -3632.4321 939.77229 -4572.2044 1484.3457 0 1154.0077 150733.65 -157944.21 1008.3019 17124.028 210.32297 314.7467 1.0548599
-Loop time of 111.025 on 1 procs for 2000 steps with 2500 atoms
-
-Pair time (%) = 87.5509 (78.8572)
-Bond time (%) = 0.0493031 (0.0444073)
-Kspce time (%) = 3.35179 (3.01896)
-Neigh time (%) = 9.36055 (8.43106)
-Comm time (%) = 0.69479 (0.625798)
-Outpt time (%) = 0.0108259 (0.00975088)
-Other time (%) = 10.0064 (9.01281)
-
-Nlocal: 2500 ave 2500 max 2500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 20348 ave 20348 max 20348 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 2.09326e+06 ave 2.09326e+06 max 2.09326e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 2093261
-Ave neighs/atom = 837.304
-Ave special neighs/atom = 4
-Neighbor list builds = 120
-Dangerous builds = 16
-
diff --git a/examples/USER/drude/swm4-ndp/log.swm4-ndp.nh.8Jul15.linux.4 b/examples/USER/drude/swm4-ndp/log.swm4-ndp.nh.8Jul15.linux.4
deleted file mode 100644
index eb91fb883c..0000000000
--- a/examples/USER/drude/swm4-ndp/log.swm4-ndp.nh.8Jul15.linux.4
+++ /dev/null
@@ -1,236 +0,0 @@
-LAMMPS (8 Jul 2015)
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-special_bonds lj/coul 0.0 0.0 0.5
-
-pair_style lj/cut/coul/long 12.0 12.0
-kspace_style pppm 1.0e-3
-
-read_data data.swm4-ndp
- orthogonal box = (-12 -12 -12) to (12 12 12)
- 1 by 2 by 2 MPI processor grid
- reading atoms ...
- 2500 atoms
- scanning bonds ...
- 1 = max bonds/atom
- scanning angles ...
- 1 = max angles/atom
- reading bonds ...
- 2000 bonds
- reading angles ...
- 500 angles
- 4 = max # of 1-2 neighbors
- 3 = max # of 1-3 neighbors
- 3 = max # of 1-4 neighbors
- 4 = max # of special neighbors
-
-pair_coeff 1 1 0.210939 3.183950 # ODw ODw
-pair_coeff * 2* 0.000000 0.0
-
-group ATOMS type 1:3
-2000 atoms in group ATOMS
-group CORES type 1
-500 atoms in group CORES
-group DRUDES type 4
-500 atoms in group DRUDES
-
-variable TK equal 300.0
-variable TDK equal 1.0
-variable PBAR equal 1.0
-
-neighbor 2.0 bin
-
-timestep 1.0
-
-fix DRUDE all drude C N N D
-
-velocity ATOMS create ${TK} 12345
-velocity ATOMS create 300 12345
-velocity DRUDES create ${TDK} 12345
-velocity DRUDES create 1 12345
-
-delete_bonds ATOMS multi
-PPPM initialization ...
- G vector (1/distance) = 0.217457
- grid = 10 10 10
- stencil order = 5
- estimated absolute RMS force accuracy = 0.197288
- estimated relative force accuracy = 0.000594128
- using double precision FFTs
- 3d grid and FFT values/proc = 1500 300
-Rebuild special list taking Drude particles into account
-Old max number of 1-2 to 1-4 neighbors: 4
-New max number of 1-2 to 1-4 neighbors: 4 (+0)
-Neighbor list info ...
- 1 neighbor list requests
- update every 1 steps, delay 10 steps, check yes
- master list distance cutoff = 14
- 2000 total bonds, 500 turned on, 1500 turned off
- 500 total angles, 0 turned on, 500 turned off
- 0 total dihedrals, 0 turned on, 0 turned off
- 0 total impropers, 0 turned on, 0 turned off
-
-comm_modify vel yes
-compute TATOM ATOMS temp/com
-compute TEMP all temp/drude
-
-fix DTDIR all drude/transform/direct
-fix RIGID ATOMS rigid/npt/small molecule temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500
-fix RIGID ATOMS rigid/npt/small molecule temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 500
-fix RIGID ATOMS rigid/npt/small molecule temp 300 300 100 iso ${PBAR} ${PBAR} 500
-fix RIGID ATOMS rigid/npt/small molecule temp 300 300 100 iso 1 ${PBAR} 500
-fix RIGID ATOMS rigid/npt/small molecule temp 300 300 100 iso 1 1 500
-500 rigid bodies with 2000 atoms
- 0.832099 = max distance from body owner to body atom
-fix_modify RIGID temp TATOM press thermo_press
-WARNING: Temperature for fix modify is not for group all (../fix_rigid_nh_small.cpp:1395)
-fix NVT DRUDES nvt temp ${TDK} ${TDK} 100.0
-fix NVT DRUDES nvt temp 1 ${TDK} 100.0
-fix NVT DRUDES nvt temp 1 1 100.0
-fix DTINV all drude/transform/inverse
-
-thermo_style custom step cpu etotal ke pe ebond eangle evdwl ecoul elong press vol temp c_TEMP[1] c_TEMP[2]
-thermo 20
-
-run 2000
-PPPM initialization ...
- G vector (1/distance) = 0.217457
- grid = 10 10 10
- stencil order = 5
- estimated absolute RMS force accuracy = 0.197288
- estimated relative force accuracy = 0.000594128
- using double precision FFTs
- 3d grid and FFT values/proc = 1500 300
-Rebuild special list taking Drude particles into account
-Old max number of 1-2 to 1-4 neighbors: 4
-New max number of 1-2 to 1-4 neighbors: 4 (+0)
-Memory usage per processor = 15.0906 Mbytes
-Step CPU TotEng KinEng PotEng E_bond E_angle E_vdwl E_coul E_long Press Volume Temp TEMP[1] TEMP[2]
- 0 0 4568.0415 903.41148 3664.63 623.46454 0 2890.2449 157955.66 -157804.74 244591.08 13824 202.18534 295.64644 14.858785
- 20 0.60629702 3742.7991 5338.7966 -1595.9975 567.29055 0 662.23349 155098.48 -157924 31679.046 13979.575 1194.8336 1690.2267 201.65776
- 40 1.2431891 2752.9388 4407.9332 -1654.9944 792.86725 0 870.27523 154593.92 -157912.06 27392.302 14278.564 986.5045 1450.7624 56.079837
- 60 1.875339 1995.9775 3980.851 -1984.8735 660.64216 0 750.43214 154538.47 -157934.42 22242.676 14691.413 890.92262 1315.3403 40.305321
- 80 2.471236 1377.1261 3449.7879 -2072.6618 617.64243 0 605.75693 154628.63 -157924.69 17345.214 15201.397 772.06962 1146.6088 21.44718
- 100 3.0357449 886.38995 3038.4108 -2152.0208 537.89929 0 450.99962 154789.13 -157930.05 13299.227 15783.335 680.00257 1011.6773 15.016231
- 120 3.585844 488.055 2928.1336 -2440.0786 536.23164 0 334.88597 154620.05 -157931.25 8694.3472 16409.509 655.3223 977.40122 9.8538294
- 140 4.117424 160.14918 2538.5116 -2378.3624 509.19396 0 249.89205 154793.34 -157930.79 6363.1137 17053.486 568.1241 847.92526 7.2744139
- 160 4.6321139 -103.57595 2403.1613 -2506.7372 494.69822 0 144.07174 154790.83 -157936.34 4017.2005 17699.095 537.83243 803.44775 5.3901399
- 180 5.126441 -315.61252 2216.7944 -2532.4069 477.29447 0 80.852363 154842.41 -157932.96 1958.1627 18336.716 496.12314 741.4685 4.440167
- 200 5.6090059 -490.61276 2058.9074 -2549.5202 470.23217 0 80.799455 154831.63 -157932.18 1260.1943 18960.132 460.78771 688.92684 3.5878733
- 220 6.0495639 -644.09355 2001.1189 -2645.2125 494.11524 0 53.071997 154741.65 -157934.05 -16.373549 19564.819 447.85452 669.94663 2.7746068
- 240 6.5042329 -773.76581 1911.0759 -2684.8417 491.56501 0 36.579309 154722.88 -157935.86 -773.18555 20144.755 427.70271 639.97688 2.2989541
- 260 6.9512041 -886.818 1719.7038 -2606.5218 462.97731 0 47.595907 154814.45 -157931.55 -696.23419 20696.487 384.87324 575.96351 1.9229602
- 280 7.3921249 -983.57561 1659.2167 -2642.7923 476.06924 0 65.542713 154749.27 -157933.68 -1099.4208 21220.613 371.3361 555.78067 1.7042918
- 300 7.8054619 -1069.4015 1531.598 -2600.9995 487.38132 0 130.06616 154709.03 -157927.47 -548.86446 21717.521 342.77477 513.11788 1.4030219
- 320 8.2272029 -1144.9139 1562.933 -2707.8469 509.00464 0 127.16899 154591.31 -157935.33 -1516.7077 22190.692 349.78761 523.61225 1.4145866
- 340 8.6145689 -1216.4369 1511.7737 -2728.2106 518.42214 0 144.71934 154541.92 -157933.27 -1345.493 22636.556 338.33806 506.55234 1.2328234
- 360 9.0159991 -1279.8637 1435.4044 -2715.2681 525.01973 0 153.83119 154536.21 -157930.33 -1447.797 23056.471 321.24646 480.9789 1.1390786
- 380 9.4004741 -1340.2241 1391.5909 -2731.815 536.93555 0 180.52081 154483.31 -157932.58 -1315.0222 23450.141 311.4409 466.34776 1.004293
- 400 9.7971771 -1398.7544 1401.1636 -2799.918 547.12264 0 190.99461 154394.23 -157932.27 -1686.7786 23818.238 313.5833 469.59825 0.92621346
- 420 10.175245 -1450.5676 1355.0166 -2805.5842 555.43355 0 178.57277 154392.99 -157932.58 -1948.3006 24158.665 303.2555 454.12588 0.90821389
- 440 10.550016 -1501.2755 1336.6037 -2837.8792 573.29095 0 195.76657 154324.78 -157931.72 -1845.698 24470.004 299.13465 447.99648 0.8127319
- 460 10.93798 -1551.1246 1327.3311 -2878.4557 580.57019 0 206.92238 154267.88 -157933.83 -2059.7154 24752.911 297.05944 444.88976 0.80466605
- 480 11.304226 -1597.9166 1280.274 -2878.1906 596.27629 0 247.5201 154210.94 -157932.93 -1714.1239 25006.108 286.52794 429.10945 0.79188456
- 500 11.66949 -1645.4221 1303.9947 -2949.4168 620.22431 0 275.42964 154086.38 -157931.45 -1833.6239 25232.592 291.83668 437.06941 0.78754301
- 520 12.030775 -1692.7733 1261.2365 -2954.0098 639.32812 0 295.13753 154045.85 -157934.32 -1715.0443 25432.412 282.26732 422.73896 0.75950535
- 540 12.389967 -1739.3602 1247.1301 -2986.4903 666.88476 0 341.37591 153937.16 -157931.91 -1556.9492 25607.225 279.11027 418.00746 0.75767537
- 560 12.765452 -1783.4916 1212.3647 -2995.8563 669.09681 0 366.501 153899.16 -157930.62 -1543.0147 25758.368 271.3297 406.37068 0.70509124
- 580 13.122579 -1824.6061 1200.7205 -3025.3267 699.41498 0 409.47507 153794.95 -157929.16 -1053.8519 25887.592 268.72372 402.43012 0.77346975
- 600 13.47702 -1864.0982 1206.4231 -3070.5213 726.9912 0 439.25863 153695.5 -157932.27 -1130.6737 26000.4 269.99996 404.33899 0.78190692
- 620 13.82937 -1902.6883 1167.061 -3069.7493 741.54351 0 453.21801 153667.95 -157932.46 -921.61026 26097.341 261.19065 391.14672 0.7561126
- 640 14.180362 -1941.2814 1168.4808 -3109.7622 758.6291 0 484.81029 153578.39 -157931.59 -1084.6877 26180.233 261.50841 391.64626 0.70968727
- 660 14.527615 -1977.9114 1159.1979 -3137.1094 746.51288 0 452.2958 153598.59 -157934.51 -1424.6628 26247.07 259.43088 388.52145 0.73088365
- 680 14.875155 -2015.8231 1149.125 -3164.9481 730.41157 0 417.95266 153620.83 -157934.15 -1485.3138 26293.983 257.17653 385.144 0.72723522
- 700 15.22063 -2052.4439 1175.9011 -3228.345 735.43016 0 393.72125 153577.95 -157935.44 -1936.2883 26318.916 263.16908 394.10321 0.77446426
- 720 15.565813 -2092.4868 1137.4051 -3229.892 739.27374 0 431.22089 153537.92 -157938.3 -1669.6367 26318.64 254.5536 381.18868 0.77432854
- 740 15.926298 -2128.2671 1117.2535 -3245.5206 763.39303 0 451.2336 153475.75 -157935.89 -1554.5185 26294.984 250.04362 374.42691 0.77695221
- 760 16.273413 -2164.5578 1132.9117 -3297.4695 791.93983 0 493.17297 153351.43 -157934.01 -1464.3621 26250.086 253.54797 379.63211 0.87260304
- 780 16.620524 -2201.7367 1138.2941 -3340.0308 832.89022 0 542.69718 153217.14 -157932.76 -1185.0268 26186.538 254.75255 381.43046 0.88724559
- 800 16.968419 -2236.9734 1127.0464 -3364.0197 849.94855 0 579.03844 153137.36 -157930.36 -957.1991 26107.922 252.23529 377.65702 0.8873688
- 820 17.320858 -2274.0191 1152.6791 -3426.6982 878.53555 0 605.98285 153020.89 -157932.1 -1004.5494 26016.264 257.97196 386.24526 0.90940959
- 840 17.671788 -2312.5555 1157.6702 -3470.2257 915.53242 0 653.69994 152892.11 -157931.56 -793.45868 25912.528 259.08897 387.88866 0.97141875
- 860 18.021136 -2351.0088 1136.5124 -3487.5212 921.37408 0 665.09396 152857.19 -157931.18 -528.38134 25800.163 254.35382 380.78143 0.98986969
- 880 18.370286 -2387.3364 1155.2826 -3542.619 934.02359 0 660.06761 152795.05 -157931.76 -775.58796 25681.702 258.55463 386.99987 1.1470186
- 900 18.737898 -2425.9324 1151.5543 -3577.4867 936.00838 0 670.95003 152749.78 -157934.22 -883.49007 25555.357 257.72021 385.72656 1.1920669
- 920 19.09607 -2461.264 1119.906 -3581.17 931.8496 0 682.4928 152739.5 -157935.01 -890.93067 25420.635 250.63726 375.12148 1.1675653
- 940 19.45002 -2496.7293 1081.4763 -3578.2056 971.61744 0 731.21429 152653.33 -157934.36 -483.6151 25277.795 242.03662 362.20568 1.2144341
- 960 19.805087 -2527.097 1111.841 -3638.938 964.7058 0 704.68407 152623.89 -157932.22 -841.64397 25129.524 248.8323 372.33505 1.3291216
- 980 20.160533 -2560.1354 1096.9132 -3657.0486 954.19645 0 693.42648 152627.51 -157932.19 -949.1276 24974.275 245.49142 367.3853 1.2126954
- 1000 20.518917 -2592.9079 1053.7186 -3646.6266 959.23242 0 684.31399 152644.74 -157934.91 -869.15319 24811.035 235.8244 352.90011 1.2013298
- 1020 20.849072 -2623.091 1066.4493 -3689.5404 998.09604 0 709.32917 152535.4 -157932.37 -881.38225 24640.265 238.67355 357.17132 1.2006706
- 1040 21.194962 -2652.822 1083.618 -3736.44 1011.32 0 727.70427 152458.99 -157934.45 -815.2175 24461.841 242.51594 362.90994 1.2429114
- 1060 21.530151 -2683.6347 1074.3994 -3758.0341 1029.3659 0 763.93884 152381.4 -157932.73 -616.78933 24277.069 240.45279 359.82116 1.235143
- 1080 21.868091 -2715.2991 1094.3032 -3809.6022 1068.1764 0 785.28284 152272.57 -157935.63 -541.23611 24088.232 244.9073 366.48583 1.2604348
- 1100 22.209137 -2747.0371 1066.1644 -3813.2016 1080.2369 0 833.94072 152208.13 -157935.51 -217.98411 23897.246 238.60979 357.0619 1.2283546
- 1120 22.551618 -2774.9066 1084.3361 -3859.2427 1113.055 0 847.43384 152114.69 -157934.42 -77.787494 23707.475 242.67665 363.13214 1.2803322
- 1140 22.899431 -2803.21 1072.4113 -3875.6213 1090.9217 0 807.02034 152161.17 -157934.73 -668.47773 23520.606 240.00786 359.14316 1.2572349
- 1160 23.252016 -2834.8697 1052.5943 -3887.464 1096.5034 0 789.77107 152162.88 -157936.62 -589.78074 23331.777 235.57277 352.55512 1.1369148
- 1180 23.609597 -2863.7817 1031.8109 -3895.5926 1087.1932 0 789.79657 152165.44 -157938.03 -586.94333 23140.391 230.92139 345.60929 1.0837566
- 1200 23.970129 -2891.3631 1042.111 -3933.4741 1093.7082 0 775.83298 152136.1 -157939.12 -1109.7168 22947.229 233.22659 349.07035 1.0726257
- 1220 24.3333 -2919.3393 1043.3795 -3962.7187 1095.6802 0 760.56643 152121.29 -157940.25 -1189.6331 22748.747 233.51046 349.50414 1.0560945
- 1240 24.699158 -2942.4201 1015.5889 -3958.009 1114.7861 0 821.20595 152042.69 -157936.69 -581.49954 22545.116 227.29088 340.1868 1.0444581
- 1260 25.06694 -2965.9906 1011.5209 -3977.5115 1137.3984 0 850.69736 151972.34 -157937.95 -557.09399 22340.759 226.38045 338.85243 0.98374803
- 1280 25.506043 -2989.5484 1016.7798 -4006.3282 1160.9102 0 882.24024 151890.5 -157939.98 -93.844073 22136.859 227.55742 340.60408 1.0089629
- 1300 25.885481 -3011.5964 1043.7628 -4055.3592 1184.2311 0 891.6381 151808.85 -157940.08 -307.32007 21936.757 233.59626 349.6133 1.0504806
- 1320 26.286564 -3035.1132 1037.5333 -4072.6466 1179.597 0 903.59052 151784.33 -157940.16 -91.53774 21739.794 232.20209 347.62923 0.8833997
- 1340 26.707803 -3061.1043 1034.7198 -4095.8241 1231.5568 0 955.77666 151655.57 -157938.72 53.261099 21546.978 231.57242 346.58931 1.0307605
- 1360 27.133179 -3085.252 983.77833 -4069.0303 1230.971 0 968.86383 151669.63 -157938.5 197.66951 21360.266 220.17161 329.49241 1.002352
- 1380 27.554558 -3101.9696 1037.9918 -4139.9614 1216.6215 0 897.01691 151685.79 -157939.39 -392.64446 21180.32 232.3047 347.61632 1.0380526
- 1400 27.956349 -3124.8379 1003.328 -4128.1659 1199.4883 0 863.54306 151748.07 -157939.27 -548.32584 21003.378 224.54686 336.16828 0.85494391
- 1420 28.361482 -3146.8927 1020.9417 -4167.8344 1210.319 0 850.57584 151710.13 -157938.86 -1093.8532 20825.938 228.48885 342.04449 0.9178739
- 1440 28.768238 -3170.6554 993.33274 -4163.9882 1239.5959 0 893.87046 151642.2 -157939.65 -436.10089 20645.122 222.30991 332.79717 0.88336557
- 1460 29.177687 -3191.0873 980.2106 -4171.2979 1257.3639 0 955.42122 151554.27 -157938.35 -139.1763 20465.429 219.37314 328.30589 0.99602014
- 1480 29.586943 -3208.4185 993.92387 -4202.3424 1243.9183 0 936.28667 151555.9 -157938.45 -261.1948 20289.512 222.4422 333.01034 0.85071989
- 1500 29.995233 -3229.0775 1028.0284 -4257.1059 1272.6443 0 960.80911 151449.75 -157940.31 -307.25416 20116.744 230.07487 344.43881 0.88683413
- 1520 30.435761 -3250.8294 998.11977 -4248.9491 1282.1976 0 990.08774 151419.81 -157941.05 64.772936 19947.298 223.38125 334.38841 0.90320757
- 1540 30.853458 -3268.3168 1004.1599 -4272.4768 1299.4164 0 987.20608 151381.91 -157941.01 -80.22578 19782.738 224.73305 336.30685 1.007422
- 1560 31.279241 -3289.0826 966.08591 -4255.1685 1287.1272 0 982.95309 151416.22 -157941.47 198.4371 19622.918 216.21201 323.54353 0.99939162
- 1580 31.708028 -3306.2125 979.26815 -4285.4807 1288.5111 0 952.23769 151415.68 -157941.91 -206.26434 19467.717 219.16222 328.0518 0.90689318
- 1600 32.140092 -3325.1219 984.21128 -4309.3331 1308.258 0 963.95207 151360.81 -157942.35 -284.04656 19314.766 220.2685 329.66568 0.9610293
- 1620 32.5727 -3340.9024 1013.5306 -4354.433 1318.1025 0 944.3489 151325.17 -157942.05 -653.005 19163.698 226.83023 339.47468 1.0097397
- 1640 32.982791 -3360.2312 974.13546 -4334.3667 1312.594 0 986.63361 151308.68 -157942.28 343.78235 19013.496 218.01352 326.28924 0.99083786
- 1660 33.419277 -3375.6484 982.60503 -4358.2535 1345.3148 0 970.47388 151266.28 -157940.32 -374.81541 18867.836 219.90902 329.06869 1.0301828
- 1680 33.858902 -3394.428 981.74052 -4376.1685 1319.3919 0 955.09161 151289.81 -157940.47 -162.3498 18724.14 219.71554 328.81202 0.99514477
- 1700 34.30191 -3412.8462 973.87976 -4386.7259 1341.294 0 965.41854 151248.54 -157941.98 -351.70824 18582.062 217.95629 326.03525 1.1973975
- 1720 34.776698 -3429.9352 986.76909 -4416.7043 1362.6752 0 1013.2358 151149.58 -157942.2 37.299904 18441.349 220.84095 330.4706 1.0534043
- 1740 35.222457 -3446.5561 971.25044 -4417.8065 1381.6012 0 1046.8608 151096.61 -157942.88 336.29665 18304.289 217.36784 325.28479 1.0839935
- 1760 35.644247 -3463.1798 999.75562 -4462.9354 1395.5442 0 1012.1296 151070.28 -157940.88 -252.71902 18172.322 223.74736 334.82695 1.1205298
- 1780 36.095301 -3481.5453 991.5153 -4473.0606 1403.686 0 1029.7008 151037.13 -157943.57 -108.73918 18043.082 221.90316 332.00846 1.1669904
- 1800 36.548801 -3496.9886 965.33662 -4462.3252 1390.3088 0 1050.6761 151040.12 -157943.43 539.62368 17917.488 216.04432 323.23991 1.1447201
- 1820 37.00671 -3510.113 991.32596 -4501.439 1392.0482 0 1034.7898 151015.68 -157943.96 152.36115 17797.781 221.86078 332.04409 1.050451
- 1840 37.465953 -3528.9352 974.95032 -4503.8855 1387.6457 0 1012.5199 151036.63 -157940.68 -250.11127 17681.765 218.19588 326.4633 1.104675
- 1860 37.926741 -3545.3967 970.46573 -4515.8624 1391.3683 0 1035.1551 151000.11 -157942.49 -218.15781 17567.52 217.19222 325.05524 1.0190724
- 1880 38.391252 -3561.7398 933.83134 -4495.5711 1404.458 0 1032.7156 151010.9 -157943.64 -1.9885562 17454.833 208.99337 312.70412 1.1301542
- 1900 38.856336 -3574.6165 984.6503 -4559.2668 1422.0814 0 1060.3245 150900.79 -157942.46 190.15103 17344.24 220.36676 329.66505 1.2027369
- 1920 39.32352 -3589.0687 963.85062 -4552.9193 1427.8662 0 1075.6986 150887.22 -157943.7 506.81653 17237.394 215.71175 322.81523 1.0733524
- 1940 39.79544 -3604.8214 970.89136 -4575.7128 1416.926 0 1037.9197 150913.56 -157944.12 -60.261935 17135.412 217.28748 325.12481 1.144127
- 1960 40.270815 -3620.548 963.48434 -4584.0323 1401.1546 0 1016.5609 150941.43 -157943.17 -388.03612 17035.264 215.62977 322.67138 1.1152888
- 1980 40.749353 -3638.3971 977.90456 -4616.3017 1415.5473 0 1009.486 150904.71 -157946.04 -640.67547 16934.97 218.85705 327.48198 1.1614525
- 2000 41.229238 -3654.2588 957.08437 -4611.3432 1418.1059 0 1031.2688 150883.23 -157943.95 -595.60403 16834.098 214.19745 320.55039 1.0631632
-Loop time of 41.2293 on 4 procs for 2000 steps with 2500 atoms
-
-Pair time (%) = 23.5391 (57.0932)
-Bond time (%) = 0.0153775 (0.0372976)
-Kspce time (%) = 3.17798 (7.70806)
-Neigh time (%) = 2.51543 (6.10108)
-Comm time (%) = 1.6585 (4.02262)
-Outpt time (%) = 0.00876421 (0.0212572)
-Other time (%) = 10.3141 (25.0165)
-
-Nlocal: 625 ave 632 max 619 min
-Histogram: 1 0 0 1 0 1 0 0 0 1
-Nghost: 12577 ave 12644 max 12511 min
-Histogram: 1 0 0 1 0 0 1 0 0 1
-Neighs: 532752 ave 581561 max 492708 min
-Histogram: 1 1 0 0 0 0 1 0 0 1
-
-Total # of neighbors = 2131009
-Ave neighs/atom = 852.404
-Ave special neighs/atom = 4
-Neighbor list builds = 120
-Dangerous builds = 16
-
diff --git a/examples/USER/drude/toluene/log.27Nov18.toluene.lang.g++.1 b/examples/USER/drude/toluene/log.27Nov18.toluene.lang.g++.1
new file mode 100644
index 0000000000..08cc2f0f5c
--- /dev/null
+++ b/examples/USER/drude/toluene/log.27Nov18.toluene.lang.g++.1
@@ -0,0 +1,14 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+# 250 toluene system for drude polarizability example (Langevin)
+
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+dihedral_style opls
+improper_style opls
+ERROR: Unknown improper style opls (src/force.cpp:634)
+Last command: improper_style opls
diff --git a/examples/USER/drude/toluene/log.27Nov18.toluene.lang.g++.4 b/examples/USER/drude/toluene/log.27Nov18.toluene.lang.g++.4
new file mode 100644
index 0000000000..08cc2f0f5c
--- /dev/null
+++ b/examples/USER/drude/toluene/log.27Nov18.toluene.lang.g++.4
@@ -0,0 +1,14 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+# 250 toluene system for drude polarizability example (Langevin)
+
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+dihedral_style opls
+improper_style opls
+ERROR: Unknown improper style opls (src/force.cpp:634)
+Last command: improper_style opls
diff --git a/examples/USER/drude/toluene/log.27Nov18.toluene.nh.g++.1 b/examples/USER/drude/toluene/log.27Nov18.toluene.nh.g++.1
new file mode 100644
index 0000000000..a6807f8ee1
--- /dev/null
+++ b/examples/USER/drude/toluene/log.27Nov18.toluene.nh.g++.1
@@ -0,0 +1,14 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+# 250 toluene system for drude polarizability example (Nose-Hoover)
+
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+dihedral_style opls
+improper_style opls
+ERROR: Unknown improper style opls (src/force.cpp:634)
+Last command: improper_style opls
diff --git a/examples/USER/drude/toluene/log.27Nov18.toluene.nh.g++.4 b/examples/USER/drude/toluene/log.27Nov18.toluene.nh.g++.4
new file mode 100644
index 0000000000..a6807f8ee1
--- /dev/null
+++ b/examples/USER/drude/toluene/log.27Nov18.toluene.nh.g++.4
@@ -0,0 +1,14 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+# 250 toluene system for drude polarizability example (Nose-Hoover)
+
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+dihedral_style opls
+improper_style opls
+ERROR: Unknown improper style opls (src/force.cpp:634)
+Last command: improper_style opls
diff --git a/examples/USER/drude/toluene/log.toluene.lang.11Aug17.linux.1 b/examples/USER/drude/toluene/log.toluene.lang.11Aug17.linux.1
deleted file mode 100644
index bc51063341..0000000000
--- a/examples/USER/drude/toluene/log.toluene.lang.11Aug17.linux.1
+++ /dev/null
@@ -1,251 +0,0 @@
-LAMMPS (11 Aug 2017)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
- using 1 OpenMP thread(s) per MPI task
-# 250 toluene system for drude polarizability example (Langevin)
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-improper_style opls
-special_bonds lj/coul 0.0 0.0 0.5
-
-pair_style lj/cut/thole/long 2.600 8.0 8.0
-pair_modify mix geometric tail yes
-kspace_style pppm 1.0e-4
-
-read_data data.toluene extra/special/per/atom 1
- orthogonal box = (-18.2908 -18.1636 -18.223) to (18.3357 18.1621 18.3287)
- 1 by 1 by 1 MPI processor grid
- reading atoms ...
- 5500 atoms
- scanning bonds ...
- 4 = max bonds/atom
- scanning angles ...
- 6 = max angles/atom
- scanning dihedrals ...
- 8 = max dihedrals/atom
- scanning impropers ...
- 2 = max impropers/atom
- reading bonds ...
- 5500 bonds
- reading angles ...
- 6000 angles
- reading dihedrals ...
- 6000 dihedrals
- reading impropers ...
- 1500 impropers
- 5 = max # of 1-2 neighbors
- 10 = max # of 1-3 neighbors
- 16 = max # of 1-4 neighbors
- 20 = max # of special neighbors
-
-comm_modify vel yes
-
-group gTOLUENE molecule 1:250
-5500 atoms in group gTOLUENE
-group gCORES type 1 2 3 4 5 6 7
-3750 atoms in group gCORES
-group gDRUDES type 8 9 10 11 12
-1750 atoms in group gDRUDES
-
-pair_coeff 1 1 0.069998 3.550000 1.620000 # CAT CAT
-pair_coeff 1 2 0.069998 3.550000 1.620000 # CAT CAO
-pair_coeff 1 3 0.069998 3.550000 1.620000 # CAT CAM
-pair_coeff 1 4 0.069998 3.550000 1.620000 # CAT CAP
-pair_coeff 1 5 0.067968 3.524911 1.620000 # CAT CTT
-pair_coeff 1 6 0.045825 2.931041 0.000000 # CAT HAT
-pair_coeff 1 7 0.045825 2.931041 0.000000 # CAT HT
-pair_coeff 2 2 0.069998 3.550000 1.620000 # CAO CAO
-pair_coeff 2 3 0.069998 3.550000 1.620000 # CAO CAM
-pair_coeff 2 4 0.069998 3.550000 1.620000 # CAO CAP
-pair_coeff 2 5 0.067968 3.524911 1.620000 # CAO CTT
-pair_coeff 2 6 0.045825 2.931041 0.000000 # CAO HAT
-pair_coeff 2 7 0.045825 2.931041 0.000000 # CAO HT
-pair_coeff 3 3 0.069998 3.550000 1.620000 # CAM CAM
-pair_coeff 3 4 0.069998 3.550000 1.620000 # CAM CAP
-pair_coeff 3 5 0.067968 3.524911 1.620000 # CAM CTT
-pair_coeff 3 6 0.045825 2.931041 0.000000 # CAM HAT
-pair_coeff 3 7 0.045825 2.931041 0.000000 # CAM HT
-pair_coeff 4 4 0.069998 3.550000 1.620000 # CAP CAP
-pair_coeff 4 5 0.067968 3.524911 1.620000 # CAP CTT
-pair_coeff 4 6 0.045825 2.931041 0.000000 # CAP HAT
-pair_coeff 4 7 0.045825 2.931041 0.000000 # CAP HT
-pair_coeff 5 5 0.065997 3.500000 1.620000 # CTT CTT
-pair_coeff 5 6 0.044496 2.910326 0.000000 # CTT HAT
-pair_coeff 5 7 0.044496 2.910326 0.000000 # CTT HT
-pair_coeff 6 6 0.029999 2.420000 0.000000 # HAT HAT
-pair_coeff 6 7 0.029999 2.420000 0.000000 # HAT HT
-pair_coeff 7 7 0.029999 2.420000 0.000000 # HT HT
-pair_coeff 1 8 0.000000 0.000000 1.620000 # CAT D_CAT
-pair_coeff 1 9 0.000000 0.000000 1.620000 # CAT D_CAO
-pair_coeff 1 10 0.000000 0.000000 1.620000 # CAT D_CAM
-pair_coeff 1 11 0.000000 0.000000 1.620000 # CAT D_CAP
-pair_coeff 1 12 0.000000 0.000000 1.620000 # CAT D_CTT
-pair_coeff 2 8 0.000000 0.000000 1.620000 # CAO D_CAT
-pair_coeff 2 9 0.000000 0.000000 1.620000 # CAO D_CAO
-pair_coeff 2 10 0.000000 0.000000 1.620000 # CAO D_CAM
-pair_coeff 2 11 0.000000 0.000000 1.620000 # CAO D_CAP
-pair_coeff 2 12 0.000000 0.000000 1.620000 # CAO D_CTT
-pair_coeff 3 8 0.000000 0.000000 1.620000 # CAM D_CAT
-pair_coeff 3 9 0.000000 0.000000 1.620000 # CAM D_CAO
-pair_coeff 3 10 0.000000 0.000000 1.620000 # CAM D_CAM
-pair_coeff 3 11 0.000000 0.000000 1.620000 # CAM D_CAP
-pair_coeff 3 12 0.000000 0.000000 1.620000 # CAM D_CTT
-pair_coeff 4 8 0.000000 0.000000 1.620000 # CAP D_CAT
-pair_coeff 4 9 0.000000 0.000000 1.620000 # CAP D_CAO
-pair_coeff 4 10 0.000000 0.000000 1.620000 # CAP D_CAM
-pair_coeff 4 11 0.000000 0.000000 1.620000 # CAP D_CAP
-pair_coeff 4 12 0.000000 0.000000 1.620000 # CAP D_CTT
-pair_coeff 5 8 0.000000 0.000000 1.620000 # CTT D_CAT
-pair_coeff 5 9 0.000000 0.000000 1.620000 # CTT D_CAO
-pair_coeff 5 10 0.000000 0.000000 1.620000 # CTT D_CAM
-pair_coeff 5 11 0.000000 0.000000 1.620000 # CTT D_CAP
-pair_coeff 5 12 0.000000 0.000000 1.620000 # CTT D_CTT
-pair_coeff 8 8 0.000000 0.000000 1.620000 # D_CAT D_CAT
-pair_coeff 8 9 0.000000 0.000000 1.620000 # D_CAT D_CAO
-pair_coeff 8 10 0.000000 0.000000 1.620000 # D_CAT D_CAM
-pair_coeff 8 11 0.000000 0.000000 1.620000 # D_CAT D_CAP
-pair_coeff 8 12 0.000000 0.000000 1.620000 # D_CAT D_CTT
-pair_coeff 9 9 0.000000 0.000000 1.620000 # D_CAO D_CAO
-pair_coeff 9 10 0.000000 0.000000 1.620000 # D_CAO D_CAM
-pair_coeff 9 11 0.000000 0.000000 1.620000 # D_CAO D_CAP
-pair_coeff 9 12 0.000000 0.000000 1.620000 # D_CAO D_CTT
-pair_coeff 10 10 0.000000 0.000000 1.620000 # D_CAM D_CAM
-pair_coeff 10 11 0.000000 0.000000 1.620000 # D_CAM D_CAP
-pair_coeff 10 12 0.000000 0.000000 1.620000 # D_CAM D_CTT
-pair_coeff 11 11 0.000000 0.000000 1.620000 # D_CAP D_CAP
-pair_coeff 11 12 0.000000 0.000000 1.620000 # D_CAP D_CTT
-pair_coeff 12 12 0.000000 0.000000 1.620000 # D_CTT D_CTT
-
-neighbor 2.0 bin
-
-variable vTEMP equal 260.0
-variable vTEMP_D equal 1.0
-variable vPRESS equal 1.0
-
-velocity gCORES create ${vTEMP} 12345
-velocity gCORES create 260 12345
-velocity gDRUDES create ${vTEMP_D} 12345
-velocity gDRUDES create 1 12345
-
-fix fDRUDE all drude C C C C C N N D D D D D
-
-fix fSHAKE gCORES shake 0.0001 20 0 b 4 6 7 8
- 1250 = # of size 2 clusters
- 0 = # of size 3 clusters
- 250 = # of size 4 clusters
- 0 = # of frozen angles
-
-fix fLANG all langevin/drude ${vTEMP} 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
-fix fLANG all langevin/drude 260 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
-fix fLANG all langevin/drude 260 100.0 200611 1 20.0 260514 zero yes
-fix fNPH all nve
-
-compute cTEMP all temp/drude
-
-thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
-thermo 50
-
-timestep 0.5
-run 2000
-PPPM initialization ...
-WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
- G vector (1/distance) = 0.382011
- grid = 40 40 40
- stencil order = 5
- estimated absolute RMS force accuracy = 0.0325934
- estimated relative force accuracy = 9.8154e-05
- using double precision FFTs
- 3d grid and FFT values/proc = 103823 64000
-Rebuild special list taking Drude particles into account
-Old max number of 1-2 to 1-4 neighbors: 19
-New max number of 1-2 to 1-4 neighbors: 20 (+1)
-Neighbor list info ...
- update every 1 steps, delay 10 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 10
- ghost atom cutoff = 10
- binsize = 5, bins = 8 8 8
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair lj/cut/thole/long, perpetual
- attributes: half, newton on
- pair build: half/bin/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 42.06 | 42.06 | 42.06 Mbytes
-Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2]
- 0 0 14386.197 2910.7282 202.07402 11475.469 6565.4851 20.333365 1.0706727e-06 1.3894617e-07 4972.8631 1306116.6 -1306199.8 40273.68 48631.318 314.89553 3.1777821
- 50 4.311986 8083.3901 4729.9995 328.37487 3353.3906 1812.5186 685.40417 646.10358 50.083281 804.80656 1305984.8 -1306630.3 16960.287 48631.318 448.67988 116.22125
- 100 8.756623 6206.7865 3683.944 255.75365 2522.8425 977.52675 777.45439 838.58809 68.086914 471.97862 1306097.1 -1306707.9 15657.142 48631.318 380.53159 35.760643
- 150 13.134938 5386.0219 3582.482 248.70976 1803.5399 752.25928 803.04832 643.43249 49.76684 131.97853 1306139.2 -1306716.2 15140.102 48631.318 383.61303 10.880935
- 200 17.508189 4846.4097 3254.3932 225.93257 1592.0166 700.43329 812.26722 657.52279 51.044716 -64.045174 1306160.5 -1306725.7 13844.277 48631.318 351.90677 3.8489009
- 250 21.871676 4473.215 3091.5333 214.6262 1381.6817 688.24707 842.63267 590.45999 48.22798 -214.02425 1306156.6 -1306730.5 8808.7402 48631.318 335.32872 1.8372171
- 300 26.226064 4191.8834 2883.8468 200.2078 1308.0367 734.36657 856.15482 584.87904 47.590787 -343.44615 1306163.4 -1306734.9 3389.3777 48631.318 313.03581 1.3011826
- 350 30.568716 3972.0739 2756.8392 191.39044 1215.2347 664.4688 866.06348 580.13632 48.515297 -378.8729 1306173.3 -1306738.3 8458.1149 48631.318 299.31146 1.1345329
- 400 34.845648 3838.3528 2731.3975 189.62419 1106.9552 684.0318 870.67752 548.93014 44.038787 -460.1537 1306160.4 -1306741 6697.9188 48631.318 296.54405 1.1332149
- 450 39.17477 3731.18 2607.8585 181.04762 1123.3216 719.57572 894.99915 571.99504 47.625227 -537.60494 1306171.9 -1306745.2 2450.4224 48631.318 283.13713 1.0721818
- 500 43.497489 3607.0055 2565.9469 178.13796 1041.0586 717.36452 841.34375 551.39834 45.985413 -542.47313 1306170.9 -1306743.4 3077.1849 48631.318 278.59462 1.0410963
- 550 47.812038 3513.8132 2548.7259 176.94241 965.08736 673.81272 852.38161 522.99297 44.276434 -552.27379 1306171.2 -1306747.4 4659.7275 48631.318 276.70124 1.0757459
- 600 52.124423 3386.9627 2471.0692 171.55118 915.89348 689.99732 833.61298 517.49343 43.023588 -594.96363 1306170.6 -1306743.8 2159.7328 48631.318 268.27854 1.0287605
- 650 56.370068 3374.3191 2413.6719 167.56644 960.64717 703.32428 874.12028 535.41271 43.256032 -617.25815 1306168.6 -1306746.8 1262.4757 48631.318 261.99584 1.0950976
- 700 60.667476 3342.9467 2412.9563 167.51676 929.99042 683.70355 882.22521 527.03932 43.661355 -616.70117 1306161 -1306751 2950.9009 48631.318 261.92814 1.0771869
- 750 64.964696 3327.7938 2414.3547 167.61385 913.43902 695.12778 863.48248 542.99202 46.408369 -639.60076 1306160.7 -1306755.6 1583.0277 48631.318 262.09771 1.0464936
- 800 69.256916 3391.689 2452.2049 170.24155 939.48407 694.2176 892.61592 557.53726 45.495129 -654.56675 1306155.2 -1306751 1232.1671 48631.318 266.20601 1.0640309
- 850 73.527972 3386.8618 2486.6928 172.63584 900.16902 696.7684 880.27643 545.11446 46.474227 -665.90464 1306154.7 -1306757.3 1129.2062 48631.318 269.97945 1.027015
- 900 77.775993 3368.0724 2416.7145 167.77767 951.35789 718.66654 893.18396 537.79136 46.404626 -641.29596 1306152.9 -1306756.3 1673.0743 48631.318 262.34697 1.0597091
- 950 82.028341 3300.4793 2409.5613 167.28107 890.918 728.06888 890.51193 515.08456 44.36547 -671.13741 1306142.3 -1306758.2 1038.6579 48631.318 261.57036 1.0567234
- 1000 86.189789 3333.2955 2452.2486 170.24458 881.04692 699.8414 915.33862 506.83261 41.77374 -665.68264 1306141.6 -1306758.7 467.42142 48631.318 266.19104 1.0987814
- 1050 90.384168 3303.87 2376.9713 165.01854 926.89875 706.12941 930.65844 524.73304 42.644613 -657.19573 1306139.3 -1306759.4 1737.6624 48631.318 258.00246 1.0954432
- 1100 94.549452 3367.668 2454.9154 170.42973 912.75259 715.68494 935.8363 516.52205 43.261761 -671.86101 1306137.9 -1306764.6 961.79199 48631.318 266.492 1.0797548
- 1150 98.65493 3350.0898 2485.3993 172.54604 864.69051 699.23072 933.76405 510.60424 42.381362 -684.53513 1306127.1 -1306763.8 -272.48178 48631.318 269.82496 1.0512421
- 1200 102.82045 3309.6871 2398.9577 166.54492 910.72944 705.58979 934.53183 531.90967 45.872142 -664.58495 1306126.9 -1306769.5 627.31931 48631.318 260.41866 1.0531639
- 1250 106.9899 3304.504 2491.6998 172.98344 812.80426 710.83366 881.33764 494.90045 41.71618 -672.49264 1306123.8 -1306767.3 136.11723 48631.318 270.51026 1.0516137
- 1300 111.16224 3318.9543 2462.0621 170.92588 856.89219 709.17314 932.87209 503.80373 43.426006 -680.2474 1306121.2 -1306773.3 1276.2503 48631.318 267.28591 1.0510113
- 1350 115.27184 3314.8515 2434.8483 169.03659 880.00316 710.91641 922.28347 540.40795 44.753548 -686.09335 1306124.5 -1306776.7 -438.87694 48631.318 264.31236 1.0731666
- 1400 119.44228 3349.0785 2457.7697 170.62788 891.30875 711.28064 936.58607 516.63511 42.396287 -653.09763 1306113.8 -1306776.3 350.79618 48631.318 266.80555 1.0745043
- 1450 123.61267 3364.1486 2459.8741 170.77397 904.27455 696.57265 946.32098 538.55368 44.69075 -652.75091 1306111 -1306780.1 502.47466 48631.318 267.03201 1.0789056
- 1500 127.72962 3341.9369 2454.3302 170.3891 887.60672 726.46979 903.40815 557.73064 47.536125 -667.65025 1306100.7 -1306780.6 -248.0975 48631.318 266.44821 1.044725
- 1550 131.91041 3270.4282 2437.7916 169.24093 832.63655 691.49462 910.83807 523.17366 44.83093 -654.48655 1306100.5 -1306783.7 490.32965 48631.318 264.63652 1.0662604
- 1600 136.0834 3252.0725 2429.6805 168.67782 822.39196 689.68155 898.22828 535.31963 43.84399 -660.93277 1306100.1 -1306783.9 1729.5956 48631.318 263.74523 1.0817172
- 1650 140.26444 3239.748 2442.6258 169.57653 797.12222 671.1832 907.1659 507.03947 43.048028 -648.14001 1306103.3 -1306786.5 970.43988 48631.318 265.15987 1.0708872
- 1700 144.3855 3202.9157 2410.267 167.33006 792.64869 686.40974 882.40791 527.02899 43.819792 -656.82001 1306096 -1306786.2 -107.50166 48631.318 261.64368 1.062837
- 1750 148.56592 3214.6107 2366.3264 164.27953 848.28434 696.38228 915.58636 538.2236 47.852688 -652.7697 1306093.6 -1306790.6 -164.14366 48631.318 256.84519 1.0937744
- 1800 152.74611 3209.5771 2421.4089 168.10357 788.16819 683.61816 869.45802 532.77927 45.708374 -658.39221 1306103.1 -1306788.1 277.61781 48631.318 262.83282 1.1036154
- 1850 156.86567 3146.3973 2362.3333 164.00232 784.064 697.87032 875.8451 523.54452 43.851379 -665.83106 1306101.5 -1306792.7 497.88657 48631.318 256.42683 1.0654271
- 1900 161.0419 3141.5496 2367.1077 164.33378 774.44186 693.39945 878.97447 515.65653 44.619392 -668.11692 1306103.8 -1306793.9 -1427.3998 48631.318 256.94212 1.0727903
- 1950 165.22235 3134.6473 2295.577 159.36784 839.07025 699.62719 905.76937 519.32307 46.109334 -645.08933 1306104.9 -1306791.6 1744.2846 48631.318 249.19694 1.0064565
- 2000 169.4 3146.866 2361.3821 163.93628 785.48386 682.24124 889.6864 534.94877 46.855983 -678.1614 1306104 -1306794.1 699.8735 48631.318 256.32873 1.0559143
-Loop time of 169.4 on 1 procs for 2000 steps with 5500 atoms
-
-Performance: 0.510 ns/day, 47.056 hours/ns, 11.806 timesteps/s
-99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 107.93 | 107.93 | 107.93 | 0.0 | 63.71
-Bond | 19.76 | 19.76 | 19.76 | 0.0 | 11.66
-Kspace | 34.926 | 34.926 | 34.926 | 0.0 | 20.62
-Neigh | 1.9932 | 1.9932 | 1.9932 | 0.0 | 1.18
-Comm | 0.73555 | 0.73555 | 0.73555 | 0.0 | 0.43
-Output | 0.0065863 | 0.0065863 | 0.0065863 | 0.0 | 0.00
-Modify | 3.9135 | 3.9135 | 3.9135 | 0.0 | 2.31
-Other | | 0.133 | | | 0.08
-
-Nlocal: 5500 ave 5500 max 5500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 13219 ave 13219 max 13219 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 1.33739e+06 ave 1.33739e+06 max 1.33739e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 1337388
-Ave neighs/atom = 243.161
-Ave special neighs/atom = 15.6364
-Neighbor list builds = 32
-Dangerous builds = 0
-Total wall time: 0:02:49
diff --git a/examples/USER/drude/toluene/log.toluene.lang.11Aug17.linux.4 b/examples/USER/drude/toluene/log.toluene.lang.11Aug17.linux.4
deleted file mode 100644
index cebe687c11..0000000000
--- a/examples/USER/drude/toluene/log.toluene.lang.11Aug17.linux.4
+++ /dev/null
@@ -1,251 +0,0 @@
-LAMMPS (11 Aug 2017)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
- using 1 OpenMP thread(s) per MPI task
-# 250 toluene system for drude polarizability example (Langevin)
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-improper_style opls
-special_bonds lj/coul 0.0 0.0 0.5
-
-pair_style lj/cut/thole/long 2.600 8.0 8.0
-pair_modify mix geometric tail yes
-kspace_style pppm 1.0e-4
-
-read_data data.toluene extra/special/per/atom 1
- orthogonal box = (-18.2908 -18.1636 -18.223) to (18.3357 18.1621 18.3287)
- 2 by 1 by 2 MPI processor grid
- reading atoms ...
- 5500 atoms
- scanning bonds ...
- 4 = max bonds/atom
- scanning angles ...
- 6 = max angles/atom
- scanning dihedrals ...
- 8 = max dihedrals/atom
- scanning impropers ...
- 2 = max impropers/atom
- reading bonds ...
- 5500 bonds
- reading angles ...
- 6000 angles
- reading dihedrals ...
- 6000 dihedrals
- reading impropers ...
- 1500 impropers
- 5 = max # of 1-2 neighbors
- 10 = max # of 1-3 neighbors
- 16 = max # of 1-4 neighbors
- 20 = max # of special neighbors
-
-comm_modify vel yes
-
-group gTOLUENE molecule 1:250
-5500 atoms in group gTOLUENE
-group gCORES type 1 2 3 4 5 6 7
-3750 atoms in group gCORES
-group gDRUDES type 8 9 10 11 12
-1750 atoms in group gDRUDES
-
-pair_coeff 1 1 0.069998 3.550000 1.620000 # CAT CAT
-pair_coeff 1 2 0.069998 3.550000 1.620000 # CAT CAO
-pair_coeff 1 3 0.069998 3.550000 1.620000 # CAT CAM
-pair_coeff 1 4 0.069998 3.550000 1.620000 # CAT CAP
-pair_coeff 1 5 0.067968 3.524911 1.620000 # CAT CTT
-pair_coeff 1 6 0.045825 2.931041 0.000000 # CAT HAT
-pair_coeff 1 7 0.045825 2.931041 0.000000 # CAT HT
-pair_coeff 2 2 0.069998 3.550000 1.620000 # CAO CAO
-pair_coeff 2 3 0.069998 3.550000 1.620000 # CAO CAM
-pair_coeff 2 4 0.069998 3.550000 1.620000 # CAO CAP
-pair_coeff 2 5 0.067968 3.524911 1.620000 # CAO CTT
-pair_coeff 2 6 0.045825 2.931041 0.000000 # CAO HAT
-pair_coeff 2 7 0.045825 2.931041 0.000000 # CAO HT
-pair_coeff 3 3 0.069998 3.550000 1.620000 # CAM CAM
-pair_coeff 3 4 0.069998 3.550000 1.620000 # CAM CAP
-pair_coeff 3 5 0.067968 3.524911 1.620000 # CAM CTT
-pair_coeff 3 6 0.045825 2.931041 0.000000 # CAM HAT
-pair_coeff 3 7 0.045825 2.931041 0.000000 # CAM HT
-pair_coeff 4 4 0.069998 3.550000 1.620000 # CAP CAP
-pair_coeff 4 5 0.067968 3.524911 1.620000 # CAP CTT
-pair_coeff 4 6 0.045825 2.931041 0.000000 # CAP HAT
-pair_coeff 4 7 0.045825 2.931041 0.000000 # CAP HT
-pair_coeff 5 5 0.065997 3.500000 1.620000 # CTT CTT
-pair_coeff 5 6 0.044496 2.910326 0.000000 # CTT HAT
-pair_coeff 5 7 0.044496 2.910326 0.000000 # CTT HT
-pair_coeff 6 6 0.029999 2.420000 0.000000 # HAT HAT
-pair_coeff 6 7 0.029999 2.420000 0.000000 # HAT HT
-pair_coeff 7 7 0.029999 2.420000 0.000000 # HT HT
-pair_coeff 1 8 0.000000 0.000000 1.620000 # CAT D_CAT
-pair_coeff 1 9 0.000000 0.000000 1.620000 # CAT D_CAO
-pair_coeff 1 10 0.000000 0.000000 1.620000 # CAT D_CAM
-pair_coeff 1 11 0.000000 0.000000 1.620000 # CAT D_CAP
-pair_coeff 1 12 0.000000 0.000000 1.620000 # CAT D_CTT
-pair_coeff 2 8 0.000000 0.000000 1.620000 # CAO D_CAT
-pair_coeff 2 9 0.000000 0.000000 1.620000 # CAO D_CAO
-pair_coeff 2 10 0.000000 0.000000 1.620000 # CAO D_CAM
-pair_coeff 2 11 0.000000 0.000000 1.620000 # CAO D_CAP
-pair_coeff 2 12 0.000000 0.000000 1.620000 # CAO D_CTT
-pair_coeff 3 8 0.000000 0.000000 1.620000 # CAM D_CAT
-pair_coeff 3 9 0.000000 0.000000 1.620000 # CAM D_CAO
-pair_coeff 3 10 0.000000 0.000000 1.620000 # CAM D_CAM
-pair_coeff 3 11 0.000000 0.000000 1.620000 # CAM D_CAP
-pair_coeff 3 12 0.000000 0.000000 1.620000 # CAM D_CTT
-pair_coeff 4 8 0.000000 0.000000 1.620000 # CAP D_CAT
-pair_coeff 4 9 0.000000 0.000000 1.620000 # CAP D_CAO
-pair_coeff 4 10 0.000000 0.000000 1.620000 # CAP D_CAM
-pair_coeff 4 11 0.000000 0.000000 1.620000 # CAP D_CAP
-pair_coeff 4 12 0.000000 0.000000 1.620000 # CAP D_CTT
-pair_coeff 5 8 0.000000 0.000000 1.620000 # CTT D_CAT
-pair_coeff 5 9 0.000000 0.000000 1.620000 # CTT D_CAO
-pair_coeff 5 10 0.000000 0.000000 1.620000 # CTT D_CAM
-pair_coeff 5 11 0.000000 0.000000 1.620000 # CTT D_CAP
-pair_coeff 5 12 0.000000 0.000000 1.620000 # CTT D_CTT
-pair_coeff 8 8 0.000000 0.000000 1.620000 # D_CAT D_CAT
-pair_coeff 8 9 0.000000 0.000000 1.620000 # D_CAT D_CAO
-pair_coeff 8 10 0.000000 0.000000 1.620000 # D_CAT D_CAM
-pair_coeff 8 11 0.000000 0.000000 1.620000 # D_CAT D_CAP
-pair_coeff 8 12 0.000000 0.000000 1.620000 # D_CAT D_CTT
-pair_coeff 9 9 0.000000 0.000000 1.620000 # D_CAO D_CAO
-pair_coeff 9 10 0.000000 0.000000 1.620000 # D_CAO D_CAM
-pair_coeff 9 11 0.000000 0.000000 1.620000 # D_CAO D_CAP
-pair_coeff 9 12 0.000000 0.000000 1.620000 # D_CAO D_CTT
-pair_coeff 10 10 0.000000 0.000000 1.620000 # D_CAM D_CAM
-pair_coeff 10 11 0.000000 0.000000 1.620000 # D_CAM D_CAP
-pair_coeff 10 12 0.000000 0.000000 1.620000 # D_CAM D_CTT
-pair_coeff 11 11 0.000000 0.000000 1.620000 # D_CAP D_CAP
-pair_coeff 11 12 0.000000 0.000000 1.620000 # D_CAP D_CTT
-pair_coeff 12 12 0.000000 0.000000 1.620000 # D_CTT D_CTT
-
-neighbor 2.0 bin
-
-variable vTEMP equal 260.0
-variable vTEMP_D equal 1.0
-variable vPRESS equal 1.0
-
-velocity gCORES create ${vTEMP} 12345
-velocity gCORES create 260 12345
-velocity gDRUDES create ${vTEMP_D} 12345
-velocity gDRUDES create 1 12345
-
-fix fDRUDE all drude C C C C C N N D D D D D
-
-fix fSHAKE gCORES shake 0.0001 20 0 b 4 6 7 8
- 1250 = # of size 2 clusters
- 0 = # of size 3 clusters
- 250 = # of size 4 clusters
- 0 = # of frozen angles
-
-fix fLANG all langevin/drude ${vTEMP} 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
-fix fLANG all langevin/drude 260 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
-fix fLANG all langevin/drude 260 100.0 200611 1 20.0 260514 zero yes
-fix fNPH all nve
-
-compute cTEMP all temp/drude
-
-thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
-thermo 50
-
-timestep 0.5
-run 2000
-PPPM initialization ...
-WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
- G vector (1/distance) = 0.382011
- grid = 40 40 40
- stencil order = 5
- estimated absolute RMS force accuracy = 0.0325934
- estimated relative force accuracy = 9.8154e-05
- using double precision FFTs
- 3d grid and FFT values/proc = 34263 16000
-Rebuild special list taking Drude particles into account
-Old max number of 1-2 to 1-4 neighbors: 19
-New max number of 1-2 to 1-4 neighbors: 20 (+1)
-Neighbor list info ...
- update every 1 steps, delay 10 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 10
- ghost atom cutoff = 10
- binsize = 5, bins = 8 8 8
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair lj/cut/thole/long, perpetual
- attributes: half, newton on
- pair build: half/bin/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 18 | 18 | 18 Mbytes
-Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2]
- 0 0 14386.197 2910.7282 202.07402 11475.469 6565.4851 20.333365 1.0706727e-06 1.3894617e-07 4972.8631 1306116.6 -1306199.8 40273.68 48631.318 314.89553 3.1777821
- 50 1.0658228 8014.6879 4671.7498 324.33095 3342.9381 1798.7991 670.22837 651.99307 50.352024 819.34616 1305984.9 -1306632.7 17255.952 48631.318 442.52888 116.12397
- 100 2.136163 6185.5007 3697.0414 256.66292 2488.4593 974.42931 774.88353 840.46625 66.896007 427.27085 1306105.5 -1306701 15044.739 48631.318 381.93582 35.802658
- 150 3.202647 5418.0644 3628.2714 251.88864 1789.7929 764.02696 804.61034 641.14915 47.995428 108.05084 1306138.9 -1306714.9 15258.194 48631.318 388.65363 10.777816
- 200 4.2728949 4838.4235 3303.8964 229.36927 1534.5271 702.10438 772.85348 625.99718 52.299187 -63.792745 1306166.5 -1306721.4 13487.722 48631.318 357.35337 3.7423617
- 250 5.3275268 4461.2438 3084.8973 214.16551 1376.3465 693.85145 823.23815 599.85313 48.280277 -230.56822 1306167.8 -1306726.1 8779.0061 48631.318 334.59262 1.8620294
- 300 6.3794398 4179.6462 2885.0738 200.29299 1294.5724 739.337 868.84011 555.04912 44.838819 -354.73738 1306171.3 -1306730 4410.8735 48631.318 313.17473 1.2892347
- 350 7.427706 3934.3968 2756.2421 191.34899 1178.1546 666.16877 877.32996 548.99846 45.087026 -404.32209 1306179 -1306734.1 8477.8828 48631.318 299.22663 1.1698531
- 400 8.4820418 3800.4769 2674.8317 185.69716 1125.6452 693.29433 841.29833 579.61438 48.325361 -470.18802 1306170.5 -1306737.2 6265.7532 48631.318 290.39105 1.1303952
- 450 9.528651 3685.28 2616.9074 181.67583 1068.3726 702.68328 886.66644 555.74511 46.160811 -557.70651 1306176.6 -1306741.7 2701.7737 48631.318 284.11064 1.091646
- 500 10.579133 3582.6591 2517.6443 174.78461 1065.0148 701.82101 894.9429 554.06012 46.074357 -570.49878 1306181.8 -1306743.2 3643.7426 48631.318 273.31525 1.0831346
- 550 11.629649 3542.0402 2527.0386 175.4368 1015.0016 688.73877 916.2381 521.69932 44.014375 -580.05437 1306171 -1306746.6 2928.6632 48631.318 274.34257 1.0740018
- 600 12.684143 3507.0443 2519.9749 174.94641 987.06936 711.58734 894.63276 525.57884 42.944226 -603.24423 1306161.2 -1306745.7 2082.9907 48631.318 273.57124 1.0784841
- 650 13.737965 3416.2001 2445.9361 169.80635 970.26394 706.95207 891.76446 540.90369 45.970985 -626.32832 1306160.2 -1306749.2 1912.8783 48631.318 265.5023 1.1021764
- 700 14.777375 3419.7572 2446.117 169.81891 973.64019 664.17579 936.51992 551.67148 45.696531 -634.70926 1306159.6 -1306749.4 2215.7085 48631.318 265.53614 1.0774684
- 750 15.795347 3418.6537 2449.343 170.04287 969.31069 706.12432 899.61553 553.21874 45.793213 -642.75298 1306158.1 -1306750.8 1022.2516 48631.318 265.89304 1.0681488
- 800 16.835794 3385.2449 2465.4963 171.16429 919.74864 692.34918 888.91243 530.24204 45.132243 -638.54787 1306154.6 -1306753 1601.1391 48631.318 267.64361 1.0797553
- 850 17.87536 3397.1124 2426.3129 168.44403 970.79951 717.48898 878.71057 580.26487 46.675101 -646.96926 1306150.9 -1306756.3 1048.7905 48631.318 263.38063 1.0785255
- 900 18.899639 3324.2064 2447.5004 169.91495 876.70599 683.62339 881.77789 531.98758 43.646731 -648.59248 1306144.4 -1306760.2 2221.5859 48631.318 265.69596 1.0608373
- 950 19.938468 3316.6329 2398.6988 166.52695 917.93405 702.84237 885.96473 540.35376 45.671318 -638.80334 1306144.4 -1306762.5 1955.2237 48631.318 260.38167 1.0687233
- 1000 20.973543 3287.4205 2384.191 165.51976 903.22949 705.56988 889.96387 535.23674 44.902139 -661.28175 1306150.4 -1306761.6 90.200683 48631.318 258.81506 1.0477545
- 1050 21.990961 3297.7806 2392.0372 166.06448 905.74339 697.33157 889.75086 537.2395 46.319713 -636.03286 1306135.9 -1306764.8 1893.8234 48631.318 259.67633 1.0344207
- 1100 23.006456 3240.651 2370.2217 164.54996 870.42931 693.87289 897.0846 526.89184 43.778979 -657.83716 1306132.1 -1306765.5 799.62979 48631.318 257.28711 1.0618941
- 1150 24.014558 3232.457 2377.9797 165.08855 854.47728 692.51558 897.77048 520.3269 43.903959 -657.38369 1306126.9 -1306769.6 178.21408 48631.318 258.13876 1.0479172
- 1200 25.010178 3238.4266 2392.0623 166.06622 846.36427 695.98996 887.237 522.01974 42.355716 -660.92843 1306124.7 -1306765 1006.1877 48631.318 259.66037 1.0698925
- 1250 26.01949 3198.3364 2332.7551 161.94888 865.58134 690.81786 897.35028 524.47996 44.421121 -640.92419 1306116.3 -1306766.8 2073.9672 48631.318 253.227 1.0326937
- 1300 27.026911 3237.6809 2386.3739 165.67131 851.30706 672.11785 901.04813 530.2964 44.020263 -655.33033 1306125.7 -1306766.5 579.46013 48631.318 259.05838 1.0374113
- 1350 28.033721 3285.9536 2371.155 164.61476 914.79862 718.12968 928.41764 524.02349 43.89896 -657.10221 1306127.3 -1306769.9 518.88041 48631.318 257.36737 1.0993197
- 1400 29.026742 3272.2173 2391.4158 166.02134 880.80147 712.59883 896.13616 532.95785 45.989768 -658.37495 1306125.6 -1306774.1 961.2067 48631.318 259.5968 1.0557033
- 1450 30.032566 3244.2627 2356.0955 163.56926 888.16727 714.72692 901.18382 534.59787 45.517573 -655.58258 1306124.5 -1306776.8 596.10558 48631.318 255.75173 1.058657
- 1500 31.03878 3244.8598 2408.5382 167.21004 836.32161 695.63105 867.27743 527.37333 44.496971 -648.96393 1306125.2 -1306774.7 443.71088 48631.318 261.45495 1.0648973
- 1550 32.041435 3239.3658 2367.1336 164.33557 872.23223 704.16965 884.5938 544.41685 46.110791 -654.61963 1306124.1 -1306776.5 -446.5562 48631.318 256.96289 1.0409003
- 1600 33.058977 3221.4258 2334.2656 162.05375 887.1602 713.8296 885.80472 533.86753 45.413663 -633.58824 1306119.6 -1306777.8 1527.9489 48631.318 253.36367 1.0817678
- 1650 34.080875 3224.4472 2385.9055 165.63879 838.54168 681.01628 879.88017 536.75983 43.884394 -643.24788 1306114 -1306773.8 1314.2208 48631.318 258.97106 1.1033457
- 1700 35.095047 3178.6575 2352.4294 163.31475 826.2281 700.79494 854.06687 549.39826 46.155483 -662.57181 1306115.2 -1306776.9 -187.36898 48631.318 255.35015 1.0638209
- 1750 36.093828 3219.473 2371.9421 164.6694 847.53093 699.44953 891.26068 541.91687 45.714235 -679.13432 1306120.3 -1306771.9 -618.32924 48631.318 257.48034 1.0512601
- 1800 37.110101 3202.0094 2371.8909 164.66585 830.11842 698.44522 858.38216 550.82008 46.315893 -667.77838 1306119.2 -1306775.3 -9.4963278 48631.318 257.46873 1.0619052
- 1850 38.121337 3202.0111 2366.6984 164.30536 835.31277 714.69988 849.6778 553.24258 46.502994 -667.44162 1306114.9 -1306776.3 131.11108 48631.318 256.90165 1.0656162
- 1900 39.132607 3228.7805 2365.934 164.25229 862.84648 720.68418 890.65533 554.75943 45.736726 -685.52803 1306115.1 -1306778.5 -82.525994 48631.318 256.81451 1.0726218
- 1950 40.127507 3218.4068 2443.0023 169.60267 775.40452 673.40001 874.63022 529.69964 43.166847 -680.57322 1306115.4 -1306780.3 622.76654 48631.318 265.20173 1.0693092
- 2000 41.138176 3257.463 2375.6246 164.92505 881.83842 677.60747 933.47776 547.01076 46.507189 -665.56273 1306123.7 -1306780.9 1829.3477 48631.318 257.88171 1.0500311
-Loop time of 41.1383 on 4 procs for 2000 steps with 5500 atoms
-
-Performance: 2.100 ns/day, 11.427 hours/ns, 48.617 timesteps/s
-99.8% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 21.082 | 22.483 | 24.145 | 26.6 | 54.65
-Bond | 4.9992 | 5.0781 | 5.1544 | 2.7 | 12.34
-Kspace | 9.1202 | 10.806 | 12.272 | 39.7 | 26.27
-Neigh | 0.45045 | 0.45076 | 0.45094 | 0.0 | 1.10
-Comm | 0.85982 | 0.87287 | 0.88725 | 1.2 | 2.12
-Output | 0.0036495 | 0.004005 | 0.0049655 | 0.9 | 0.01
-Modify | 1.4009 | 1.401 | 1.4013 | 0.0 | 3.41
-Other | | 0.04245 | | | 0.10
-
-Nlocal: 1375 ave 1398 max 1361 min
-Histogram: 1 0 2 0 0 0 0 0 0 1
-Nghost: 7745.75 ave 7788 max 7697 min
-Histogram: 1 0 0 1 0 0 0 0 1 1
-Neighs: 334374 ave 348629 max 319495 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 1337494
-Ave neighs/atom = 243.181
-Ave special neighs/atom = 15.6364
-Neighbor list builds = 31
-Dangerous builds = 0
-Total wall time: 0:00:41
diff --git a/examples/USER/drude/toluene/log.toluene.nh.11Aug17.linux.1 b/examples/USER/drude/toluene/log.toluene.nh.11Aug17.linux.1
deleted file mode 100644
index 6070b858be..0000000000
--- a/examples/USER/drude/toluene/log.toluene.nh.11Aug17.linux.1
+++ /dev/null
@@ -1,259 +0,0 @@
-LAMMPS (11 Aug 2017)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
- using 1 OpenMP thread(s) per MPI task
-# 250 toluene system for drude polarizability example (Nose-Hoover)
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-improper_style opls
-special_bonds lj/coul 0.0 0.0 0.5
-
-pair_style lj/cut/thole/long 2.600 8.0 8.0
-pair_modify mix geometric tail yes
-kspace_style pppm 1.0e-4
-
-read_data data.toluene extra/special/per/atom 1
- orthogonal box = (-18.2908 -18.1636 -18.223) to (18.3357 18.1621 18.3287)
- 1 by 1 by 1 MPI processor grid
- reading atoms ...
- 5500 atoms
- scanning bonds ...
- 4 = max bonds/atom
- scanning angles ...
- 6 = max angles/atom
- scanning dihedrals ...
- 8 = max dihedrals/atom
- scanning impropers ...
- 2 = max impropers/atom
- reading bonds ...
- 5500 bonds
- reading angles ...
- 6000 angles
- reading dihedrals ...
- 6000 dihedrals
- reading impropers ...
- 1500 impropers
- 5 = max # of 1-2 neighbors
- 10 = max # of 1-3 neighbors
- 16 = max # of 1-4 neighbors
- 20 = max # of special neighbors
-
-comm_modify vel yes
-
-group gTOLUENE molecule 1:250
-5500 atoms in group gTOLUENE
-group gCORES type 1 2 3 4 5 6 7
-3750 atoms in group gCORES
-group gDRUDES type 8 9 10 11 12
-1750 atoms in group gDRUDES
-
-pair_coeff 1 1 0.069998 3.550000 1.620000 # CAT CAT
-pair_coeff 1 2 0.069998 3.550000 1.620000 # CAT CAO
-pair_coeff 1 3 0.069998 3.550000 1.620000 # CAT CAM
-pair_coeff 1 4 0.069998 3.550000 1.620000 # CAT CAP
-pair_coeff 1 5 0.067968 3.524911 1.620000 # CAT CTT
-pair_coeff 1 6 0.045825 2.931041 0.000000 # CAT HAT
-pair_coeff 1 7 0.045825 2.931041 0.000000 # CAT HT
-pair_coeff 2 2 0.069998 3.550000 1.620000 # CAO CAO
-pair_coeff 2 3 0.069998 3.550000 1.620000 # CAO CAM
-pair_coeff 2 4 0.069998 3.550000 1.620000 # CAO CAP
-pair_coeff 2 5 0.067968 3.524911 1.620000 # CAO CTT
-pair_coeff 2 6 0.045825 2.931041 0.000000 # CAO HAT
-pair_coeff 2 7 0.045825 2.931041 0.000000 # CAO HT
-pair_coeff 3 3 0.069998 3.550000 1.620000 # CAM CAM
-pair_coeff 3 4 0.069998 3.550000 1.620000 # CAM CAP
-pair_coeff 3 5 0.067968 3.524911 1.620000 # CAM CTT
-pair_coeff 3 6 0.045825 2.931041 0.000000 # CAM HAT
-pair_coeff 3 7 0.045825 2.931041 0.000000 # CAM HT
-pair_coeff 4 4 0.069998 3.550000 1.620000 # CAP CAP
-pair_coeff 4 5 0.067968 3.524911 1.620000 # CAP CTT
-pair_coeff 4 6 0.045825 2.931041 0.000000 # CAP HAT
-pair_coeff 4 7 0.045825 2.931041 0.000000 # CAP HT
-pair_coeff 5 5 0.065997 3.500000 1.620000 # CTT CTT
-pair_coeff 5 6 0.044496 2.910326 0.000000 # CTT HAT
-pair_coeff 5 7 0.044496 2.910326 0.000000 # CTT HT
-pair_coeff 6 6 0.029999 2.420000 0.000000 # HAT HAT
-pair_coeff 6 7 0.029999 2.420000 0.000000 # HAT HT
-pair_coeff 7 7 0.029999 2.420000 0.000000 # HT HT
-pair_coeff 1 8 0.000000 0.000000 1.620000 # CAT D_CAT
-pair_coeff 1 9 0.000000 0.000000 1.620000 # CAT D_CAO
-pair_coeff 1 10 0.000000 0.000000 1.620000 # CAT D_CAM
-pair_coeff 1 11 0.000000 0.000000 1.620000 # CAT D_CAP
-pair_coeff 1 12 0.000000 0.000000 1.620000 # CAT D_CTT
-pair_coeff 2 8 0.000000 0.000000 1.620000 # CAO D_CAT
-pair_coeff 2 9 0.000000 0.000000 1.620000 # CAO D_CAO
-pair_coeff 2 10 0.000000 0.000000 1.620000 # CAO D_CAM
-pair_coeff 2 11 0.000000 0.000000 1.620000 # CAO D_CAP
-pair_coeff 2 12 0.000000 0.000000 1.620000 # CAO D_CTT
-pair_coeff 3 8 0.000000 0.000000 1.620000 # CAM D_CAT
-pair_coeff 3 9 0.000000 0.000000 1.620000 # CAM D_CAO
-pair_coeff 3 10 0.000000 0.000000 1.620000 # CAM D_CAM
-pair_coeff 3 11 0.000000 0.000000 1.620000 # CAM D_CAP
-pair_coeff 3 12 0.000000 0.000000 1.620000 # CAM D_CTT
-pair_coeff 4 8 0.000000 0.000000 1.620000 # CAP D_CAT
-pair_coeff 4 9 0.000000 0.000000 1.620000 # CAP D_CAO
-pair_coeff 4 10 0.000000 0.000000 1.620000 # CAP D_CAM
-pair_coeff 4 11 0.000000 0.000000 1.620000 # CAP D_CAP
-pair_coeff 4 12 0.000000 0.000000 1.620000 # CAP D_CTT
-pair_coeff 5 8 0.000000 0.000000 1.620000 # CTT D_CAT
-pair_coeff 5 9 0.000000 0.000000 1.620000 # CTT D_CAO
-pair_coeff 5 10 0.000000 0.000000 1.620000 # CTT D_CAM
-pair_coeff 5 11 0.000000 0.000000 1.620000 # CTT D_CAP
-pair_coeff 5 12 0.000000 0.000000 1.620000 # CTT D_CTT
-pair_coeff 8 8 0.000000 0.000000 1.620000 # D_CAT D_CAT
-pair_coeff 8 9 0.000000 0.000000 1.620000 # D_CAT D_CAO
-pair_coeff 8 10 0.000000 0.000000 1.620000 # D_CAT D_CAM
-pair_coeff 8 11 0.000000 0.000000 1.620000 # D_CAT D_CAP
-pair_coeff 8 12 0.000000 0.000000 1.620000 # D_CAT D_CTT
-pair_coeff 9 9 0.000000 0.000000 1.620000 # D_CAO D_CAO
-pair_coeff 9 10 0.000000 0.000000 1.620000 # D_CAO D_CAM
-pair_coeff 9 11 0.000000 0.000000 1.620000 # D_CAO D_CAP
-pair_coeff 9 12 0.000000 0.000000 1.620000 # D_CAO D_CTT
-pair_coeff 10 10 0.000000 0.000000 1.620000 # D_CAM D_CAM
-pair_coeff 10 11 0.000000 0.000000 1.620000 # D_CAM D_CAP
-pair_coeff 10 12 0.000000 0.000000 1.620000 # D_CAM D_CTT
-pair_coeff 11 11 0.000000 0.000000 1.620000 # D_CAP D_CAP
-pair_coeff 11 12 0.000000 0.000000 1.620000 # D_CAP D_CTT
-pair_coeff 12 12 0.000000 0.000000 1.620000 # D_CTT D_CTT
-
-
-neighbor 2.0 bin
-
-variable vTEMP equal 260.0
-variable vTEMP_D equal 1.0
-variable vPRESS equal 1.0
-
-velocity gCORES create ${vTEMP} 12345
-velocity gCORES create 260 12345
-velocity gDRUDES create ${vTEMP_D} 12345
-velocity gDRUDES create 1 12345
-
-fix fDRUDE all drude C C C C C N N D D D D D
-
-fix fSHAKE gCORES shake 0.0001 20 0 b 4 6 7 8
- 1250 = # of size 2 clusters
- 0 = # of size 3 clusters
- 250 = # of size 4 clusters
- 0 = # of frozen angles
-
-compute cTEMP_CORE gCORES temp/com
-compute cTEMP all temp/drude
-
-fix fDIRECT all drude/transform/direct
-fix fNVT1 gCORES nvt temp ${vTEMP} ${vTEMP} 100.0
-fix fNVT1 gCORES nvt temp 260 ${vTEMP} 100.0
-fix fNVT1 gCORES nvt temp 260 260 100.0
-fix fNVT2 gDRUDES nvt temp ${vTEMP_D} ${vTEMP_D} 20.0
-fix fNVT2 gDRUDES nvt temp 1 ${vTEMP_D} 20.0
-fix fNVT2 gDRUDES nvt temp 1 1 20.0
-fix fINVERSE all drude/transform/inverse
-
-fix fMOMENTUM all momentum 100 linear 1 1 1
-
-thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
-thermo 50
-
-timestep 0.5
-run 2000
-PPPM initialization ...
-WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
- G vector (1/distance) = 0.382011
- grid = 40 40 40
- stencil order = 5
- estimated absolute RMS force accuracy = 0.0325934
- estimated relative force accuracy = 9.8154e-05
- using double precision FFTs
- 3d grid and FFT values/proc = 103823 64000
-Rebuild special list taking Drude particles into account
-Old max number of 1-2 to 1-4 neighbors: 19
-New max number of 1-2 to 1-4 neighbors: 20 (+1)
-Neighbor list info ...
- update every 1 steps, delay 10 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 10
- ghost atom cutoff = 10
- binsize = 5, bins = 8 8 8
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair lj/cut/thole/long, perpetual
- attributes: half, newton on
- pair build: half/bin/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 42.06 | 42.06 | 42.06 Mbytes
-Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2]
- 0 0 14386.197 2910.7282 202.07402 11475.469 6565.4851 20.333365 1.0706727e-06 1.3894617e-07 4972.8631 1306116.6 -1306199.8 40273.68 48631.318 314.89553 3.1777821
- 50 4.462481 6863.642 4633.9267 321.70512 2229.7153 735.2547 604.6946 648.35773 49.039129 824.06033 1306091.3 -1306722.9 17914.827 48631.318 504.18525 0.0086839843
- 100 8.8666639 6628.0722 4376.1868 303.81182 2251.8853 598.11249 651.43051 919.41359 74.216826 589.6504 1306135.1 -1306716 17450.721 48631.318 476.14276 0.0075129702
- 150 13.323556 6336.1884 4726.0692 328.10201 1610.1192 560.01225 621.30109 640.32475 45.531175 288.99128 1306173.9 -1306720 18303.624 48631.318 514.21215 0.0061921467
- 200 17.710109 5997.6194 4565.6288 316.96362 1431.9906 524.2765 591.79843 718.11015 56.374558 88.660843 1306183 -1306730.3 17986.182 48631.318 496.75522 0.00681205
- 250 22.154451 5648.1758 4433.1558 307.76682 1215.02 502.13687 578.85369 665.27326 49.096119 -19.019967 1306179.2 -1306740.5 11771.328 48631.318 482.34141 0.0071619539
- 300 26.524393 5317.8584 4075.2077 282.91669 1242.6506 602.55113 637.40817 647.27074 44.769726 -123.22347 1306183.3 -1306749.5 3571.1867 48631.318 443.3952 0.0071733829
- 350 30.881443 4996.709 3935.7988 273.23838 1060.9102 455.75196 634.36552 638.77826 45.831053 -157.6304 1306198.1 -1306754.3 13525.264 48631.318 428.22739 0.0063722044
- 400 35.218285 4695.9297 3742.6585 259.82983 953.27122 457.49584 620.73047 591.94411 42.495713 -183.91838 1306186.7 -1306762.2 10901.217 48631.318 407.21326 0.005787501
- 450 39.545502 4417.8027 3513.6374 243.9303 904.16528 519.61263 580.76003 624.06933 45.631271 -286.60025 1306184.3 -1306763.6 2956.9012 48631.318 382.29486 0.0057536613
- 500 43.868895 4165.0012 3333.7203 231.43976 831.28089 465.5234 579.36085 580.60005 42.34515 -254.82269 1306183.9 -1306765.6 5818.5565 48631.318 362.71904 0.0059224891
- 550 48.242395 3934.5209 3211.9362 222.98504 722.58462 431.14864 581.46511 517.2025 39.188196 -265.47041 1306182.7 -1306763.6 8537.9404 48631.318 349.46863 0.0055762504
- 600 52.542171 3714.8655 3121.0494 216.67532 593.81611 425.12998 539.89496 490.30508 34.564566 -305.82069 1306175.2 -1306765.5 7402.7677 48631.318 339.57967 0.0057486673
- 650 56.830079 3516.2452 2930.7498 203.46399 585.49537 511.91461 512.48859 521.40636 37.766801 -391.65392 1306163.5 -1306770 381.72879 48631.318 318.87447 0.0054629243
- 700 61.119511 3342.7694 2864.1576 198.8409 478.6118 451.54683 498.82407 489.17207 35.23127 -375.78886 1306153.8 -1306774.2 3691.2716 48631.318 311.62801 0.0071278731
- 750 65.401576 3181.7673 2786.7104 193.46422 395.05691 409.83192 508.19542 454.56182 32.890716 -379.80692 1306149 -1306779.6 7428.3698 48631.318 303.20195 0.006233194
- 800 69.680899 3032.4158 2699.8707 187.43547 332.54509 453.40673 486.16575 441.1235 32.847786 -437.39338 1306144.4 -1306788 1701.7652 48631.318 293.75377 0.0056528223
- 850 73.96463 2898.4928 2563.6959 177.98169 334.7969 463.66637 486.19929 453.38803 34.062233 -455.86062 1306144.2 -1306790.9 -285.03665 48631.318 278.9376 0.0052777781
- 900 78.229548 2780.3555 2528.3241 175.52604 252.03136 396.92692 451.76463 435.59744 33.035257 -413.46176 1306142.9 -1306794.7 3836.4341 48631.318 275.08801 0.0070306435
- 950 82.482848 2679.3417 2456.8817 170.56624 222.45998 385.66656 434.6516 418.37977 32.156722 -387.2201 1306136.9 -1306798.1 5510.2309 48631.318 267.31515 0.0064042654
- 1000 86.722726 2593.4365 2367.4477 164.35738 225.98882 427.8524 453.27435 415.48809 31.097577 -436.62051 1306131.8 -1306796.9 1166.3909 48631.318 257.58464 0.0059160543
- 1050 90.888482 2524.7788 2305.0253 160.02377 219.75349 432.90807 438.86657 412.79356 30.892593 -414.29436 1306119.4 -1306800.8 1698.2687 48631.318 250.79245 0.0065593259
- 1100 95.024656 2471.8176 2311.0953 160.44518 160.72227 378.43572 453.3435 392.48525 29.012472 -409.64374 1306119.6 -1306802.5 4190.91 48631.318 251.45323 0.0059713432
- 1150 99.165724 2433.9279 2279.0766 158.22231 154.8513 395.30434 436.87933 414.39389 31.118973 -428.90902 1306110.2 -1306804.2 3274.8924 48631.318 247.96893 0.0069039065
- 1200 103.31062 2411.3777 2238.4638 155.40282 172.91381 453.61551 460.27693 408.59237 31.237062 -482.78549 1306110.2 -1306808.2 -523.10179 48631.318 243.55012 0.0068754631
- 1250 107.40149 2402.1932 2286.0576 158.70696 116.13565 416.44979 462.75875 391.75373 29.446705 -477.67214 1306102.2 -1306808.8 484.04837 48631.318 248.72579 0.011679749
- 1300 111.55448 2406.5029 2261.2729 156.98631 145.23005 408.68043 437.74725 400.4567 30.448106 -418.44274 1306096.8 -1306810.5 4490.4165 48631.318 245.99228 0.076574936
- 1350 115.71244 2459.1398 2317.5855 160.89575 141.55434 651.84862 447.40877 400.66793 29.060967 -461.45124 1305884.3 -1306810.3 693.59782 48631.318 250.14098 3.5622064
- 1400 119.88515 2479.5991 2285.6701 158.68006 193.929 582.54021 457.54475 430.29254 30.183876 -449.49979 1305955.6 -1306812.8 930.31169 48631.318 247.21826 2.5935077
- 1450 124.05689 2498.3537 2286.4924 158.73715 211.86128 434.79588 477.9598 402.79356 31.070492 -406.60813 1306086.4 -1306814.5 2933.4418 48631.318 248.74646 0.058608522
- 1500 128.29115 2546.66 2423.6257 168.25747 123.03432 392.07474 456.01536 385.97457 29.255586 -417.92459 1306089.9 -1306812.3 3333.3497 48631.318 263.694 0.011243575
- 1550 132.46344 2596.5481 2325.2227 161.42596 271.32542 462.52464 469.53612 461.20308 34.616094 -423.51186 1306080.4 -1306813.4 2155.0566 48631.318 252.98739 0.011191115
- 1600 136.64497 2646.7844 2387.8797 165.77585 258.90469 424.6071 484.95314 449.56642 33.318144 -395.67454 1306077 -1306814.8 1291.5449 48631.318 259.80403 0.012426122
- 1650 140.83234 2700.2847 2387.3033 165.73584 312.98138 431.00741 496.39504 455.52303 32.724808 -357.63815 1306070.3 -1306815.3 5007.2365 48631.318 259.70198 0.081729799
- 1700 145.02103 2777.9556 2386.7756 165.6992 391.18003 636.61544 523.12627 482.84847 35.186128 -391.10505 1305919.7 -1306815.2 2192.7076 48631.318 258.14043 2.7318649
- 1750 149.22218 2829.5998 2559.2796 177.67509 270.32019 684.587 479.93609 446.30457 31.888933 -385.84966 1305832.5 -1306819.1 1683.1471 48631.318 276.95798 2.6465587
- 1800 153.41978 2835.768 2465.6959 171.17815 370.07208 470.05934 508.38934 479.71489 37.826868 -369.0767 1306062.8 -1306819.6 3023.0762 48631.318 268.22249 0.097440318
- 1850 157.62632 2857.7601 2504.3893 173.86439 353.37083 436.06841 516.10132 487.71301 36.514956 -385.43181 1306078.9 -1306816.5 2950.5189 48631.318 272.47825 0.016816883
- 1900 161.8372 2867.791 2528.8957 175.56572 338.89527 446.38065 509.27013 485.03036 37.283587 -402.68445 1306076.6 -1306812.9 3161.5045 48631.318 275.1476 0.011615474
- 1950 166.10858 2861.34 2513.9103 174.52538 347.4297 470.9855 536.84666 467.9604 36.049051 -430.05716 1306079.3 -1306813.6 738.77866 48631.318 273.51233 0.020075246
- 2000 170.32286 2838.0367 2530.4481 175.6735 307.58858 423.18694 516.91384 454.72628 35.048394 -387.67176 1306074.6 -1306809.3 4321.7103 48631.318 275.24492 0.13775419
-Loop time of 170.323 on 1 procs for 2000 steps with 5500 atoms
-
-Performance: 0.507 ns/day, 47.312 hours/ns, 11.742 timesteps/s
-99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 105.66 | 105.66 | 105.66 | 0.0 | 62.04
-Bond | 19.802 | 19.802 | 19.802 | 0.0 | 11.63
-Kspace | 35.029 | 35.029 | 35.029 | 0.0 | 20.57
-Neigh | 2.7502 | 2.7502 | 2.7502 | 0.0 | 1.61
-Comm | 0.62654 | 0.62654 | 0.62654 | 0.0 | 0.37
-Output | 0.006705 | 0.006705 | 0.006705 | 0.0 | 0.00
-Modify | 6.3072 | 6.3072 | 6.3072 | 0.0 | 3.70
-Other | | 0.1366 | | | 0.08
-
-Nlocal: 5500 ave 5500 max 5500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 15407 ave 15407 max 15407 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 1.30509e+06 ave 1.30509e+06 max 1.30509e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 1305088
-Ave neighs/atom = 237.289
-Ave special neighs/atom = 15.6364
-Neighbor list builds = 44
-Dangerous builds = 0
-Total wall time: 0:02:50
diff --git a/examples/USER/drude/toluene/log.toluene.nh.11Aug17.linux.4 b/examples/USER/drude/toluene/log.toluene.nh.11Aug17.linux.4
deleted file mode 100644
index 673f867ab4..0000000000
--- a/examples/USER/drude/toluene/log.toluene.nh.11Aug17.linux.4
+++ /dev/null
@@ -1,259 +0,0 @@
-LAMMPS (11 Aug 2017)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
- using 1 OpenMP thread(s) per MPI task
-# 250 toluene system for drude polarizability example (Nose-Hoover)
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-improper_style opls
-special_bonds lj/coul 0.0 0.0 0.5
-
-pair_style lj/cut/thole/long 2.600 8.0 8.0
-pair_modify mix geometric tail yes
-kspace_style pppm 1.0e-4
-
-read_data data.toluene extra/special/per/atom 1
- orthogonal box = (-18.2908 -18.1636 -18.223) to (18.3357 18.1621 18.3287)
- 2 by 1 by 2 MPI processor grid
- reading atoms ...
- 5500 atoms
- scanning bonds ...
- 4 = max bonds/atom
- scanning angles ...
- 6 = max angles/atom
- scanning dihedrals ...
- 8 = max dihedrals/atom
- scanning impropers ...
- 2 = max impropers/atom
- reading bonds ...
- 5500 bonds
- reading angles ...
- 6000 angles
- reading dihedrals ...
- 6000 dihedrals
- reading impropers ...
- 1500 impropers
- 5 = max # of 1-2 neighbors
- 10 = max # of 1-3 neighbors
- 16 = max # of 1-4 neighbors
- 20 = max # of special neighbors
-
-comm_modify vel yes
-
-group gTOLUENE molecule 1:250
-5500 atoms in group gTOLUENE
-group gCORES type 1 2 3 4 5 6 7
-3750 atoms in group gCORES
-group gDRUDES type 8 9 10 11 12
-1750 atoms in group gDRUDES
-
-pair_coeff 1 1 0.069998 3.550000 1.620000 # CAT CAT
-pair_coeff 1 2 0.069998 3.550000 1.620000 # CAT CAO
-pair_coeff 1 3 0.069998 3.550000 1.620000 # CAT CAM
-pair_coeff 1 4 0.069998 3.550000 1.620000 # CAT CAP
-pair_coeff 1 5 0.067968 3.524911 1.620000 # CAT CTT
-pair_coeff 1 6 0.045825 2.931041 0.000000 # CAT HAT
-pair_coeff 1 7 0.045825 2.931041 0.000000 # CAT HT
-pair_coeff 2 2 0.069998 3.550000 1.620000 # CAO CAO
-pair_coeff 2 3 0.069998 3.550000 1.620000 # CAO CAM
-pair_coeff 2 4 0.069998 3.550000 1.620000 # CAO CAP
-pair_coeff 2 5 0.067968 3.524911 1.620000 # CAO CTT
-pair_coeff 2 6 0.045825 2.931041 0.000000 # CAO HAT
-pair_coeff 2 7 0.045825 2.931041 0.000000 # CAO HT
-pair_coeff 3 3 0.069998 3.550000 1.620000 # CAM CAM
-pair_coeff 3 4 0.069998 3.550000 1.620000 # CAM CAP
-pair_coeff 3 5 0.067968 3.524911 1.620000 # CAM CTT
-pair_coeff 3 6 0.045825 2.931041 0.000000 # CAM HAT
-pair_coeff 3 7 0.045825 2.931041 0.000000 # CAM HT
-pair_coeff 4 4 0.069998 3.550000 1.620000 # CAP CAP
-pair_coeff 4 5 0.067968 3.524911 1.620000 # CAP CTT
-pair_coeff 4 6 0.045825 2.931041 0.000000 # CAP HAT
-pair_coeff 4 7 0.045825 2.931041 0.000000 # CAP HT
-pair_coeff 5 5 0.065997 3.500000 1.620000 # CTT CTT
-pair_coeff 5 6 0.044496 2.910326 0.000000 # CTT HAT
-pair_coeff 5 7 0.044496 2.910326 0.000000 # CTT HT
-pair_coeff 6 6 0.029999 2.420000 0.000000 # HAT HAT
-pair_coeff 6 7 0.029999 2.420000 0.000000 # HAT HT
-pair_coeff 7 7 0.029999 2.420000 0.000000 # HT HT
-pair_coeff 1 8 0.000000 0.000000 1.620000 # CAT D_CAT
-pair_coeff 1 9 0.000000 0.000000 1.620000 # CAT D_CAO
-pair_coeff 1 10 0.000000 0.000000 1.620000 # CAT D_CAM
-pair_coeff 1 11 0.000000 0.000000 1.620000 # CAT D_CAP
-pair_coeff 1 12 0.000000 0.000000 1.620000 # CAT D_CTT
-pair_coeff 2 8 0.000000 0.000000 1.620000 # CAO D_CAT
-pair_coeff 2 9 0.000000 0.000000 1.620000 # CAO D_CAO
-pair_coeff 2 10 0.000000 0.000000 1.620000 # CAO D_CAM
-pair_coeff 2 11 0.000000 0.000000 1.620000 # CAO D_CAP
-pair_coeff 2 12 0.000000 0.000000 1.620000 # CAO D_CTT
-pair_coeff 3 8 0.000000 0.000000 1.620000 # CAM D_CAT
-pair_coeff 3 9 0.000000 0.000000 1.620000 # CAM D_CAO
-pair_coeff 3 10 0.000000 0.000000 1.620000 # CAM D_CAM
-pair_coeff 3 11 0.000000 0.000000 1.620000 # CAM D_CAP
-pair_coeff 3 12 0.000000 0.000000 1.620000 # CAM D_CTT
-pair_coeff 4 8 0.000000 0.000000 1.620000 # CAP D_CAT
-pair_coeff 4 9 0.000000 0.000000 1.620000 # CAP D_CAO
-pair_coeff 4 10 0.000000 0.000000 1.620000 # CAP D_CAM
-pair_coeff 4 11 0.000000 0.000000 1.620000 # CAP D_CAP
-pair_coeff 4 12 0.000000 0.000000 1.620000 # CAP D_CTT
-pair_coeff 5 8 0.000000 0.000000 1.620000 # CTT D_CAT
-pair_coeff 5 9 0.000000 0.000000 1.620000 # CTT D_CAO
-pair_coeff 5 10 0.000000 0.000000 1.620000 # CTT D_CAM
-pair_coeff 5 11 0.000000 0.000000 1.620000 # CTT D_CAP
-pair_coeff 5 12 0.000000 0.000000 1.620000 # CTT D_CTT
-pair_coeff 8 8 0.000000 0.000000 1.620000 # D_CAT D_CAT
-pair_coeff 8 9 0.000000 0.000000 1.620000 # D_CAT D_CAO
-pair_coeff 8 10 0.000000 0.000000 1.620000 # D_CAT D_CAM
-pair_coeff 8 11 0.000000 0.000000 1.620000 # D_CAT D_CAP
-pair_coeff 8 12 0.000000 0.000000 1.620000 # D_CAT D_CTT
-pair_coeff 9 9 0.000000 0.000000 1.620000 # D_CAO D_CAO
-pair_coeff 9 10 0.000000 0.000000 1.620000 # D_CAO D_CAM
-pair_coeff 9 11 0.000000 0.000000 1.620000 # D_CAO D_CAP
-pair_coeff 9 12 0.000000 0.000000 1.620000 # D_CAO D_CTT
-pair_coeff 10 10 0.000000 0.000000 1.620000 # D_CAM D_CAM
-pair_coeff 10 11 0.000000 0.000000 1.620000 # D_CAM D_CAP
-pair_coeff 10 12 0.000000 0.000000 1.620000 # D_CAM D_CTT
-pair_coeff 11 11 0.000000 0.000000 1.620000 # D_CAP D_CAP
-pair_coeff 11 12 0.000000 0.000000 1.620000 # D_CAP D_CTT
-pair_coeff 12 12 0.000000 0.000000 1.620000 # D_CTT D_CTT
-
-
-neighbor 2.0 bin
-
-variable vTEMP equal 260.0
-variable vTEMP_D equal 1.0
-variable vPRESS equal 1.0
-
-velocity gCORES create ${vTEMP} 12345
-velocity gCORES create 260 12345
-velocity gDRUDES create ${vTEMP_D} 12345
-velocity gDRUDES create 1 12345
-
-fix fDRUDE all drude C C C C C N N D D D D D
-
-fix fSHAKE gCORES shake 0.0001 20 0 b 4 6 7 8
- 1250 = # of size 2 clusters
- 0 = # of size 3 clusters
- 250 = # of size 4 clusters
- 0 = # of frozen angles
-
-compute cTEMP_CORE gCORES temp/com
-compute cTEMP all temp/drude
-
-fix fDIRECT all drude/transform/direct
-fix fNVT1 gCORES nvt temp ${vTEMP} ${vTEMP} 100.0
-fix fNVT1 gCORES nvt temp 260 ${vTEMP} 100.0
-fix fNVT1 gCORES nvt temp 260 260 100.0
-fix fNVT2 gDRUDES nvt temp ${vTEMP_D} ${vTEMP_D} 20.0
-fix fNVT2 gDRUDES nvt temp 1 ${vTEMP_D} 20.0
-fix fNVT2 gDRUDES nvt temp 1 1 20.0
-fix fINVERSE all drude/transform/inverse
-
-fix fMOMENTUM all momentum 100 linear 1 1 1
-
-thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
-thermo 50
-
-timestep 0.5
-run 2000
-PPPM initialization ...
-WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
- G vector (1/distance) = 0.382011
- grid = 40 40 40
- stencil order = 5
- estimated absolute RMS force accuracy = 0.0325934
- estimated relative force accuracy = 9.8154e-05
- using double precision FFTs
- 3d grid and FFT values/proc = 34263 16000
-Rebuild special list taking Drude particles into account
-Old max number of 1-2 to 1-4 neighbors: 19
-New max number of 1-2 to 1-4 neighbors: 20 (+1)
-Neighbor list info ...
- update every 1 steps, delay 10 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 10
- ghost atom cutoff = 10
- binsize = 5, bins = 8 8 8
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair lj/cut/thole/long, perpetual
- attributes: half, newton on
- pair build: half/bin/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 18 | 18 | 18 Mbytes
-Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2]
- 0 0 14386.197 2910.7282 202.07402 11475.469 6565.4851 20.333365 1.0706727e-06 1.3894617e-07 4972.8631 1306116.6 -1306199.8 40273.68 48631.318 314.89553 3.1777821
- 50 1.1419601 6863.6417 4633.9267 321.70512 2229.715 735.2547 604.69459 648.35773 49.039129 824.06033 1306091.3 -1306722.9 17914.827 48631.318 504.18525 0.0086839775
- 100 2.3001912 6628.0719 4376.1868 303.81182 2251.8851 598.11248 651.43051 919.41359 74.216825 589.6504 1306135.1 -1306716 17450.721 48631.318 476.14276 0.0075129701
- 150 3.473469 6336.1884 4726.0692 328.10201 1610.1192 560.01225 621.30109 640.32474 45.531174 288.99129 1306173.9 -1306720 18303.624 48631.318 514.21215 0.006192153
- 200 4.6296241 5997.6192 4565.6288 316.96362 1431.9903 524.27651 591.79844 718.11014 56.374557 88.66084 1306183 -1306730.3 17986.183 48631.318 496.75522 0.0068120542
- 250 5.7982912 5648.1756 4433.1557 307.76682 1215.0199 502.13686 578.8537 665.27326 49.096119 -19.019961 1306179.2 -1306740.5 11771.328 48631.318 482.34141 0.0071619522
- 300 6.9468622 5317.8583 4075.2077 282.91669 1242.6505 602.55113 637.40818 647.27073 44.769725 -123.22347 1306183.3 -1306749.5 3571.1872 48631.318 443.3952 0.0071733908
- 350 8.0925181 4996.7094 3935.7988 273.23838 1060.9106 455.75195 634.3655 638.77824 45.831051 -157.63039 1306198.1 -1306754.3 13525.265 48631.318 428.22739 0.0063722017
- 400 9.2309761 4695.9294 3742.6584 259.82983 953.27093 457.49585 620.73048 591.94413 42.495714 -183.91838 1306186.7 -1306762.2 10901.217 48631.318 407.21326 0.0057875
- 450 10.363872 4417.8018 3513.6374 243.9303 904.1644 519.61261 580.76003 624.06933 45.631272 -286.60025 1306184.3 -1306763.6 2956.9021 48631.318 382.29485 0.0057536673
- 500 11.493601 4165.0005 3333.7203 231.43976 831.28022 465.52341 579.36085 580.60004 42.345149 -254.82269 1306183.9 -1306765.6 5818.5549 48631.318 362.71904 0.0059224858
- 550 12.636785 3934.5207 3211.9362 222.98504 722.58446 431.14864 581.46511 517.20249 39.188194 -265.4704 1306182.7 -1306763.6 8537.9415 48631.318 349.46863 0.0055762027
- 600 13.759642 3714.8658 3121.0493 216.67532 593.81649 425.12998 539.89497 490.30506 34.564567 -305.82067 1306175.2 -1306765.5 7402.7688 48631.318 339.57967 0.005748668
- 650 14.880794 3516.2453 2930.7499 203.464 585.49542 511.91457 512.48857 521.40634 37.766798 -391.65394 1306163.5 -1306770 381.72898 48631.318 318.87448 0.0054629381
- 700 15.99791 3342.7693 2864.1576 198.8409 478.61174 451.54685 498.82406 489.17206 35.231269 -375.78888 1306153.8 -1306774.2 3691.2706 48631.318 311.62801 0.0071278792
- 750 17.111346 3181.7665 2786.7104 193.46422 395.05608 409.83191 508.19537 454.56183 32.890719 -379.80694 1306149 -1306779.6 7428.3698 48631.318 303.20196 0.0062331873
- 800 18.219225 3032.4162 2699.8707 187.43547 332.54543 453.40674 486.16573 441.12346 32.847783 -437.39291 1306144.4 -1306788 1701.7675 48631.318 293.75377 0.0056528077
- 850 19.320825 2898.4936 2563.6961 177.9817 334.79757 463.66634 486.19928 453.38802 34.062236 -455.86081 1306144.2 -1306790.9 -285.04073 48631.318 278.93762 0.0052778244
- 900 20.41979 2780.3551 2528.3241 175.52604 252.03099 396.92693 451.7645 435.59756 33.035261 -413.46181 1306142.9 -1306794.7 3836.4347 48631.318 275.08801 0.0070307677
- 950 21.517533 2679.3418 2456.8821 170.56626 222.45967 385.66649 434.6516 418.37957 32.156706 -387.22039 1306136.9 -1306798.1 5510.2277 48631.318 267.31518 0.0064041284
- 1000 22.614275 2593.435 2367.4471 164.35734 225.98798 427.85237 453.27432 415.48822 31.097611 -436.61808 1306131.8 -1306796.9 1166.3709 48631.318 257.58457 0.0059160188
- 1050 23.688642 2524.7784 2305.0257 160.0238 219.75264 432.90797 438.8666 412.79338 30.892595 -414.29467 1306119.4 -1306800.8 1698.2602 48631.318 250.7925 0.0065595368
- 1100 24.750163 2471.818 2311.095 160.44516 160.72297 378.43554 453.3434 392.485 29.012487 -409.64322 1306119.6 -1306802.5 4190.9174 48631.318 251.4532 0.0059713928
- 1150 25.813605 2433.9311 2279.0768 158.22233 154.85433 395.30409 436.87935 414.39367 31.118959 -428.90913 1306110.2 -1306804.2 3274.9237 48631.318 247.96895 0.0069037916
- 1200 26.876952 2411.3772 2238.4639 155.40283 172.91329 453.61525 460.27658 408.59192 31.237007 -482.78468 1306110.2 -1306808.2 -523.10237 48631.318 243.55013 0.0068752641
- 1250 27.929701 2402.1937 2286.0559 158.70685 116.13778 416.44884 462.75935 391.75448 29.446777 -477.6718 1306102.2 -1306808.8 484.0561 48631.318 248.72561 0.011679662
- 1300 29.000999 2406.5014 2261.274 156.98639 145.22737 408.678 437.74824 400.45662 30.448139 -418.44472 1306096.8 -1306810.5 4490.4105 48631.318 245.9924 0.076575975
- 1350 30.07322 2459.141 2317.5852 160.89573 141.55579 651.85736 447.40791 400.66662 29.060882 -461.45016 1305884.3 -1306810.3 693.5247 48631.318 250.14112 3.5619231
- 1400 31.14859 2479.6103 2285.6714 158.68015 193.93893 582.54135 457.54445 430.29301 30.184026 -449.49877 1305955.6 -1306812.8 930.44669 48631.318 247.21806 2.5941109
- 1450 32.226914 2498.357 2286.4857 158.73668 211.87137 434.79636 477.95951 402.79572 31.070593 -406.60139 1306086.4 -1306814.5 2933.5045 48631.318 248.74572 0.058613153
- 1500 33.410717 2546.6608 2423.6247 168.25741 123.03609 392.07322 456.01243 385.97344 29.255562 -417.91413 1306089.9 -1306812.3 3333.391 48631.318 263.6939 0.011242005
- 1550 34.466176 2596.5534 2325.2208 161.42583 271.33259 462.52172 469.54241 461.20405 34.616224 -423.51068 1306080.4 -1306813.4 2155.1194 48631.318 252.98718 0.011190963
- 1600 35.524206 2646.7837 2387.8846 165.77619 258.8991 424.60563 484.95051 449.57767 33.318683 -395.68293 1306077 -1306814.8 1291.42 48631.318 259.80456 0.01242131
- 1650 36.582854 2700.2921 2387.3119 165.73643 312.98026 431.01369 496.39909 455.52591 32.725057 -357.65832 1306070.3 -1306815.3 5006.9348 48631.318 259.70291 0.081728845
- 1700 37.641527 2777.9572 2386.7777 165.69934 391.1795 636.55763 523.11512 482.8483 35.185863 -391.0955 1305919.8 -1306815.2 2192.6733 48631.318 258.1403 2.7324891
- 1750 38.722299 2829.6167 2559.2488 177.67295 270.36793 684.60746 479.95058 446.29664 31.887359 -385.83616 1305832.5 -1306819 1683.6061 48631.318 276.955 2.6459088
- 1800 39.800548 2835.7772 2465.7031 171.17865 370.07414 470.05306 508.38361 479.70121 37.826988 -369.0694 1306062.8 -1306819.6 3022.9801 48631.318 268.22328 0.097437593
- 1850 40.878327 2857.76 2504.4099 173.86582 353.35016 436.05857 516.10495 487.70907 36.514477 -385.43957 1306078.9 -1306816.5 2950.6415 48631.318 272.48049 0.016822774
- 1900 41.9583 2867.7843 2528.8424 175.56202 338.94193 446.38058 509.30719 485.04661 37.284135 -402.67104 1306076.5 -1306812.9 3161.5835 48631.318 275.1418 0.011620333
- 1950 43.058281 2861.3388 2513.8846 174.5236 347.45414 470.99292 536.81741 467.97736 36.047648 -430.00695 1306079.3 -1306813.6 739.25154 48631.318 273.50953 0.020089235
- 2000 44.142059 2838.068 2530.3189 175.66453 307.74914 423.19157 516.85371 454.76945 35.048253 -387.49234 1306074.6 -1306809.3 4324.0966 48631.318 275.23081 0.13784772
-Loop time of 44.1421 on 4 procs for 2000 steps with 5500 atoms
-
-Performance: 1.957 ns/day, 12.262 hours/ns, 45.308 timesteps/s
-99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 21.008 | 22.592 | 23.892 | 21.7 | 51.18
-Bond | 4.8951 | 5.1338 | 5.2542 | 6.4 | 11.63
-Kspace | 9.1158 | 10.514 | 12.296 | 35.3 | 23.82
-Neigh | 0.63826 | 0.63849 | 0.63875 | 0.0 | 1.45
-Comm | 0.78008 | 0.80146 | 0.84186 | 2.7 | 1.82
-Output | 0.0036852 | 0.0040929 | 0.0052037 | 1.0 | 0.01
-Modify | 4.3966 | 4.4074 | 4.4147 | 0.3 | 9.98
-Other | | 0.05088 | | | 0.12
-
-Nlocal: 1375 ave 1415 max 1340 min
-Histogram: 2 0 0 0 0 0 0 0 1 1
-Nghost: 8101 ave 8147 max 8056 min
-Histogram: 2 0 0 0 0 0 0 0 1 1
-Neighs: 326274 ave 342552 max 306832 min
-Histogram: 1 0 0 0 1 0 1 0 0 1
-
-Total # of neighbors = 1305095
-Ave neighs/atom = 237.29
-Ave special neighs/atom = 15.6364
-Neighbor list builds = 44
-Dangerous builds = 0
-Total wall time: 0:00:44
diff --git a/examples/USER/mofff/log.17Jan18.hkust1.g++.1 b/examples/USER/mofff/log.27Nov18.hkust1.g++.1
similarity index 97%
rename from examples/USER/mofff/log.17Jan18.hkust1.g++.1
rename to examples/USER/mofff/log.27Nov18.hkust1.g++.1
index 13074b5054..49fb746116 100644
--- a/examples/USER/mofff/log.17Jan18.hkust1.g++.1
+++ b/examples/USER/mofff/log.27Nov18.hkust1.g++.1
@@ -1,5 +1,7 @@
-LAMMPS (17 Jan 2018)
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
clear
+ using 1 OpenMP thread(s) per MPI task
units real
boundary p p p
atom_style full
@@ -119,7 +121,7 @@ special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0
# ------------------------ MOF-FF FORCE FIELD END --------------------------
run 0
-WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
@@ -132,13 +134,13 @@ Neighbor list info ...
pair build: half/bin/newton/tri
stencil: half/bin/3d/newton/tri
bin: standard
-WARNING: Inconsistent image flags (../domain.cpp:786)
+WARNING: Inconsistent image flags (src/domain.cpp:782)
Per MPI rank memory allocation (min/avg/max) = 21.23 | 21.23 | 21.23 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -11833.81 343.7619 -11490.048 -5.8508834
Loop time of 9.53674e-07 on 1 procs for 0 steps with 624 atoms
-0.0% CPU use with 1 MPI tasks x no OpenMP threads
+314.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
diff --git a/examples/USER/mofff/log.17Jan18.hkust1.g++.4 b/examples/USER/mofff/log.27Nov18.hkust1.g++.4
similarity index 96%
rename from examples/USER/mofff/log.17Jan18.hkust1.g++.4
rename to examples/USER/mofff/log.27Nov18.hkust1.g++.4
index bba6ff5c2e..832bdfea94 100644
--- a/examples/USER/mofff/log.17Jan18.hkust1.g++.4
+++ b/examples/USER/mofff/log.27Nov18.hkust1.g++.4
@@ -1,5 +1,7 @@
-LAMMPS (17 Jan 2018)
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
clear
+ using 1 OpenMP thread(s) per MPI task
units real
boundary p p p
atom_style full
@@ -119,7 +121,7 @@ special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0
# ------------------------ MOF-FF FORCE FIELD END --------------------------
run 0
-WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
@@ -132,13 +134,13 @@ Neighbor list info ...
pair build: half/bin/newton/tri
stencil: half/bin/3d/newton/tri
bin: standard
-WARNING: Inconsistent image flags (../domain.cpp:786)
+WARNING: Inconsistent image flags (src/domain.cpp:782)
Per MPI rank memory allocation (min/avg/max) = 20.68 | 20.68 | 20.68 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -11833.81 343.7619 -11490.048 -5.8508834
-Loop time of 2.20537e-06 on 4 procs for 0 steps with 624 atoms
+Loop time of 2.01464e-05 on 4 procs for 0 steps with 624 atoms
-0.0% CPU use with 4 MPI tasks x no OpenMP threads
+86.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@@ -149,7 +151,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.205e-06 | | |100.00
+Other | | 2.015e-05 | | |100.00
Nlocal: 156 ave 156 max 156 min
Histogram: 4 0 0 0 0 0 0 0 0 0
diff --git a/examples/USER/mofff/log.17Jan18.hkust1_long.g++.1 b/examples/USER/mofff/log.27Nov18.hkust1_long.g++.1
similarity index 96%
rename from examples/USER/mofff/log.17Jan18.hkust1_long.g++.1
rename to examples/USER/mofff/log.27Nov18.hkust1_long.g++.1
index 8f5d33c067..d67c0a11c5 100644
--- a/examples/USER/mofff/log.17Jan18.hkust1_long.g++.1
+++ b/examples/USER/mofff/log.27Nov18.hkust1_long.g++.1
@@ -1,5 +1,7 @@
-LAMMPS (17 Jan 2018)
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
clear
+ using 1 OpenMP thread(s) per MPI task
units real
boundary p p p
atom_style full
@@ -120,9 +122,9 @@ special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0
# ------------------------ MOF-FF FORCE FIELD END --------------------------
run 0
-WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Ewald initialization ...
-WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
G vector (1/distance) = 0.267593
estimated absolute RMS force accuracy = 0.000333665
estimated relative force accuracy = 1.00482e-06
@@ -140,13 +142,13 @@ Neighbor list info ...
pair build: half/bin/newton/tri
stencil: half/bin/3d/newton/tri
bin: standard
-WARNING: Inconsistent image flags (../domain.cpp:786)
+WARNING: Inconsistent image flags (src/domain.cpp:782)
Per MPI rank memory allocation (min/avg/max) = 34.64 | 34.64 | 34.64 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -16541.109 343.7619 -16197.347 -629.64956
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 624 atoms
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 624 atoms
-0.0% CPU use with 1 MPI tasks x no OpenMP threads
+167.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@@ -158,7 +160,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 624 ave 624 max 624 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/USER/mofff/log.17Jan18.hkust1_long.g++.4 b/examples/USER/mofff/log.27Nov18.hkust1_long.g++.4
similarity index 96%
rename from examples/USER/mofff/log.17Jan18.hkust1_long.g++.4
rename to examples/USER/mofff/log.27Nov18.hkust1_long.g++.4
index 8201f7da00..235db2fcda 100644
--- a/examples/USER/mofff/log.17Jan18.hkust1_long.g++.4
+++ b/examples/USER/mofff/log.27Nov18.hkust1_long.g++.4
@@ -1,5 +1,7 @@
-LAMMPS (17 Jan 2018)
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
clear
+ using 1 OpenMP thread(s) per MPI task
units real
boundary p p p
atom_style full
@@ -120,9 +122,9 @@ special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0
# ------------------------ MOF-FF FORCE FIELD END --------------------------
run 0
-WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Ewald initialization ...
-WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
G vector (1/distance) = 0.267593
estimated absolute RMS force accuracy = 0.000333665
estimated relative force accuracy = 1.00482e-06
@@ -140,13 +142,13 @@ Neighbor list info ...
pair build: half/bin/newton/tri
stencil: half/bin/3d/newton/tri
bin: standard
-WARNING: Inconsistent image flags (../domain.cpp:786)
+WARNING: Inconsistent image flags (src/domain.cpp:782)
Per MPI rank memory allocation (min/avg/max) = 34.1 | 34.1 | 34.1 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -16541.109 343.7619 -16197.347 -629.64956
-Loop time of 6.13928e-06 on 4 procs for 0 steps with 624 atoms
+Loop time of 2.71797e-05 on 4 procs for 0 steps with 624 atoms
-0.0% CPU use with 4 MPI tasks x no OpenMP threads
+84.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@@ -158,7 +160,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 6.139e-06 | | |100.00
+Other | | 2.718e-05 | | |100.00
Nlocal: 156 ave 156 max 156 min
Histogram: 4 0 0 0 0 0 0 0 0 0
diff --git a/examples/USER/plumed/log.24Oct18.peptide-plumed.g++.1 b/examples/USER/plumed/log.27Nov18.peptide-plumed.g++.1
similarity index 83%
rename from examples/USER/plumed/log.24Oct18.peptide-plumed.g++.1
rename to examples/USER/plumed/log.27Nov18.peptide-plumed.g++.1
index 9bf403fd27..eb67b96fce 100644
--- a/examples/USER/plumed/log.24Oct18.peptide-plumed.g++.1
+++ b/examples/USER/plumed/log.27Nov18.peptide-plumed.g++.1
@@ -1,5 +1,4 @@
-LAMMPS (24 Oct 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:87)
+LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Solvated 5-mer peptide
@@ -78,7 +77,7 @@ variable pe equal pe
run 101
PPPM initialization ...
- using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
G vector (1/distance) = 0.268725
grid = 15 15 15
stencil order = 5
@@ -107,7 +106,7 @@ SHAKE stats (type/ave/delta) on step 0
14 0.96 0
18 0.957206 4.37979e-05
31 104.519 0.00396029
-Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 18.74 | 18.74 | 18.74 Mbytes
Step Temp TotEng PotEng KinEng E_pair E_bond f_2
0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 0
10 276.9783 -5234.3057 -6348.6171 1114.3114 -6421.6171 17.024361 0.47785504
@@ -130,22 +129,22 @@ SHAKE stats (type/ave/delta) on step 100
31 104.52 0.000760401
100 270.40648 -5234.9604 -6322.8327 1087.8723 -6417.73 19.666404 0.0094784372
101 270.99811 -5235.8295 -6326.082 1090.2525 -6418.8974 17.285816 0.086681332
-Loop time of 2.12948 on 1 procs for 101 steps with 2004 atoms
+Loop time of 2.73445 on 1 procs for 101 steps with 2004 atoms
-Performance: 8.196 ns/day, 2.928 hours/ns, 47.429 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 6.383 ns/day, 3.760 hours/ns, 36.936 timesteps/s
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.757 | 1.757 | 1.757 | 0.0 | 82.51
-Bond | 0.0052233 | 0.0052233 | 0.0052233 | 0.0 | 0.25
-Kspace | 0.14772 | 0.14772 | 0.14772 | 0.0 | 6.94
-Neigh | 0.16455 | 0.16455 | 0.16455 | 0.0 | 7.73
-Comm | 0.0083704 | 0.0083704 | 0.0083704 | 0.0 | 0.39
-Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.01
-Modify | 0.044411 | 0.044411 | 0.044411 | 0.0 | 2.09
-Other | | 0.001851 | | | 0.09
+Pair | 2.2617 | 2.2617 | 2.2617 | 0.0 | 82.71
+Bond | 0.0044148 | 0.0044148 | 0.0044148 | 0.0 | 0.16
+Kspace | 0.17883 | 0.17883 | 0.17883 | 0.0 | 6.54
+Neigh | 0.23945 | 0.23945 | 0.23945 | 0.0 | 8.76
+Comm | 0.011672 | 0.011672 | 0.011672 | 0.0 | 0.43
+Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01
+Modify | 0.0365 | 0.0365 | 0.0365 | 0.0 | 1.33
+Other | | 0.001611 | | | 0.06
Nlocal: 2004 ave 2004 max 2004 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/USER/plumed/log.24Oct18.peptide-plumed.g++.4 b/examples/USER/plumed/log.27Nov18.peptide-plumed.g++.4
similarity index 81%
rename from examples/USER/plumed/log.24Oct18.peptide-plumed.g++.4
rename to examples/USER/plumed/log.27Nov18.peptide-plumed.g++.4
index 771a0de1d0..72b851c2ff 100644
--- a/examples/USER/plumed/log.24Oct18.peptide-plumed.g++.4
+++ b/examples/USER/plumed/log.27Nov18.peptide-plumed.g++.4
@@ -1,5 +1,4 @@
-LAMMPS (24 Oct 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:87)
+LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Solvated 5-mer peptide
@@ -78,7 +77,7 @@ variable pe equal pe
run 101
PPPM initialization ...
- using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+ using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
G vector (1/distance) = 0.268725
grid = 15 15 15
stencil order = 5
@@ -107,7 +106,7 @@ SHAKE stats (type/ave/delta) on step 0
14 0.96 0
18 0.957206 4.37979e-05
31 104.519 0.00396029
-Per MPI rank memory allocation (min/avg/max) = 15.65 | 15.86 | 16.05 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 15.66 | 15.87 | 16.06 Mbytes
Step Temp TotEng PotEng KinEng E_pair E_bond f_2
0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 0
10 276.9783 -5234.3057 -6348.6171 1114.3114 -6421.6171 17.024361 0.47785504
@@ -118,7 +117,7 @@ Step Temp TotEng PotEng KinEng E_pair E_bond f_2
60 273.01449 -5217.7381 -6316.1026 1098.3646 -6406.4709 21.800931 0.92327815
70 274.67549 -5221.0246 -6326.0716 1105.047 -6409.7721 19.41235 0.0016975896
80 273.74824 -5224.7613 -6326.0778 1101.3165 -6418.5055 19.206793 0.48550348
- 90 284.32594 -5229.195 -6373.0667 1143.8717 -6461.3466 21.124789 0.5468014
+ 90 284.32594 -5229.195 -6373.0667 1143.8717 -6461.3467 21.124789 0.5468014
SHAKE stats (type/ave/delta) on step 100
4 1.111 2.06868e-06
6 0.996999 2.09521e-06
@@ -128,24 +127,24 @@ SHAKE stats (type/ave/delta) on step 100
14 0.959999 0
18 0.9572 9.14098e-06
31 104.52 0.000760401
- 100 270.40648 -5234.9604 -6322.8327 1087.8723 -6417.73 19.666404 0.009478437
+ 100 270.40648 -5234.9604 -6322.8327 1087.8723 -6417.73 19.666404 0.0094784372
101 270.99811 -5235.8295 -6326.082 1090.2525 -6418.8974 17.285816 0.086681332
-Loop time of 1.16767 on 4 procs for 101 steps with 2004 atoms
+Loop time of 0.812799 on 4 procs for 101 steps with 2004 atoms
-Performance: 14.947 ns/day, 1.606 hours/ns, 86.497 timesteps/s
-97.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 21.472 ns/day, 1.118 hours/ns, 124.262 timesteps/s
+97.5% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.84633 | 0.86651 | 0.88617 | 1.6 | 74.21
-Bond | 0.0010614 | 0.0027132 | 0.004288 | 3.0 | 0.23
-Kspace | 0.095008 | 0.1162 | 0.13491 | 4.3 | 9.95
-Neigh | 0.07834 | 0.078424 | 0.078516 | 0.0 | 6.72
-Comm | 0.03314 | 0.033299 | 0.033426 | 0.1 | 2.85
-Output | 0.00036979 | 0.00076199 | 0.0019338 | 0.0 | 0.07
-Modify | 0.063471 | 0.064011 | 0.065312 | 0.3 | 5.48
-Other | | 0.005751 | | | 0.49
+Pair | 0.57957 | 0.59988 | 0.62504 | 2.6 | 73.80
+Bond | 0.00080013 | 0.0017412 | 0.0028315 | 2.1 | 0.21
+Kspace | 0.075724 | 0.10008 | 0.12023 | 6.4 | 12.31
+Neigh | 0.067733 | 0.067947 | 0.068168 | 0.1 | 8.36
+Comm | 0.01375 | 0.014175 | 0.014681 | 0.3 | 1.74
+Output | 0.00025511 | 0.00051183 | 0.001277 | 0.0 | 0.06
+Modify | 0.026406 | 0.026436 | 0.026462 | 0.0 | 3.25
+Other | | 0.002027 | | | 0.25
Nlocal: 501 ave 512 max 492 min
Histogram: 1 0 0 1 0 1 0 0 0 1
@@ -159,4 +158,4 @@ Ave neighs/atom = 353.274
Ave special neighs/atom = 2.34032
Neighbor list builds = 8
Dangerous builds = 0
-Total wall time: 0:00:01
+Total wall time: 0:00:00
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.ewald.16 b/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.ewald.16
deleted file mode 100644
index 20d3faaf7f..0000000000
--- a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.ewald.16
+++ /dev/null
@@ -1,92 +0,0 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
- using 1 OpenMP thread(s) per MPI task
-
-units lj
-atom_style charge
-
-read_data data.cloud_wall
- orthogonal box = (0 0 0) to (10 10 10)
- 2 by 2 by 4 MPI processor grid
- reading atoms ...
- 300 atoms
-
-velocity all set 0.0 0.0 0.0 mom no
-
-pair_style zero 1.0
-pair_coeff * *
-
-neighbor 1.0 bin
-neigh_modify delay 0
-
-fix 1 all nve
-kspace_style scafacos ewald 0.001
-kspace_modify scafacos tolerance field
-
-timestep 0.005
-
-thermo_style custom step atoms cpu temp pe ke etotal ecoul press
-
-run_style verlet
-
-#dump simple all custom 1000 id x y z vx vy vz
-#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass
-#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass
-#dump_modify dmpvtk pad 7
-
-thermo 10
-run 100
-Setting up ScaFaCoS with solver ewald ...
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2
- ghost atom cutoff = 2
- binsize = 1, bins = 10 10 10
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair zero, perpetual
- attributes: half, newton on
- pair build: half/bin/atomonly/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.313 | 3.501 | 3.689 Mbytes
-Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press
- 0 300 0 0 0.49647271 0 0.49647271 0 0
- 10 300 0.051135063 0.014582562 0.44286522 0.02180093 0.46466616 0 0.0043601861
- 20 300 0.10210872 0.058693359 0.37869251 0.087746571 0.46643909 0 0.017549314
- 30 300 0.15278506 0.13468789 0.26730177 0.2013584 0.46866017 0 0.040271679
- 40 300 0.19430375 0.50949535 0.083356437 0.76169555 0.84505198 0 0.15233911
- 50 300 0.23220921 1.1731116 -0.055261984 1.7538018 1.6985399 0 0.35076037
- 60 300 0.27002859 1.3589639 -0.33351524 2.031651 1.6981358 0 0.4063302
- 70 300 0.30781388 1.6482648 -0.76570045 2.4641559 1.6984554 0 0.49283118
- 80 300 0.34566283 2.8640899 -2.4038488 4.2818144 1.8779656 0 0.85636288
- 90 300 0.38424087 93.168442 -2.5911448 139.28682 136.69568 0 27.857364
- 100 300 0.42331123 94.146897 -1.3480439 140.74961 139.40157 0 28.149922
-Loop time of 0.423331 on 16 procs for 100 steps with 300 atoms
-
-Performance: 102047.913 tau/day, 236.222 timesteps/s
-99.2% CPU use with 16 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 2.5988e-05 | 3.6508e-05 | 5.5075e-05 | 0.0 | 0.01
-Kspace | 0.41852 | 0.41925 | 0.41976 | 0.1 | 99.04
-Neigh | 0.00023413 | 0.00056887 | 0.0012875 | 0.0 | 0.13
-Comm | 0.0019519 | 0.0022772 | 0.0027158 | 0.5 | 0.54
-Output | 0.00028276 | 0.00030752 | 0.0003624 | 0.0 | 0.07
-Modify | 8.3685e-05 | 0.0001286 | 0.00018764 | 0.0 | 0.03
-Other | | 0.000758 | | | 0.18
-
-Nlocal: 18.75 ave 39 max 6 min
-Histogram: 6 1 1 0 1 2 2 1 1 1
-Nghost: 122.812 ave 195 max 63 min
-Histogram: 8 0 0 0 0 0 0 1 3 4
-Neighs: 160.625 ave 598 max 13 min
-Histogram: 8 2 1 1 1 0 0 2 0 1
-
-Total # of neighbors = 2570
-Ave neighs/atom = 8.56667
-Neighbor list builds = 23
-Dangerous builds = 16
-Total wall time: 0:00:00
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.ewald.8 b/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.ewald.8
deleted file mode 100644
index d26138522a..0000000000
--- a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.ewald.8
+++ /dev/null
@@ -1,92 +0,0 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
- using 1 OpenMP thread(s) per MPI task
-
-units lj
-atom_style charge
-
-read_data data.cloud_wall
- orthogonal box = (0 0 0) to (10 10 10)
- 2 by 2 by 2 MPI processor grid
- reading atoms ...
- 300 atoms
-
-velocity all set 0.0 0.0 0.0 mom no
-
-pair_style zero 1.0
-pair_coeff * *
-
-neighbor 1.0 bin
-neigh_modify delay 0
-
-fix 1 all nve
-kspace_style scafacos ewald 0.001
-kspace_modify scafacos tolerance field
-
-timestep 0.005
-
-thermo_style custom step atoms cpu temp pe ke etotal ecoul press
-
-run_style verlet
-
-#dump simple all custom 1000 id x y z vx vy vz
-#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass
-#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass
-#dump_modify dmpvtk pad 7
-
-thermo 10
-run 100
-Setting up ScaFaCoS with solver ewald ...
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2
- ghost atom cutoff = 2
- binsize = 1, bins = 10 10 10
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair zero, perpetual
- attributes: half, newton on
- pair build: half/bin/atomonly/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.317 | 3.317 | 3.317 Mbytes
-Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press
- 0 300 0 0 0.49647271 0 0.49647271 0 0
- 10 300 0.057411432 0.014718629 0.45088339 0.02200435 0.47288774 0 0.00440087
- 20 300 0.11482716 0.05922597 0.38470912 0.088542825 0.47325194 0 0.017708565
- 30 300 0.17278481 0.13587829 0.27058048 0.20313804 0.47371852 0 0.040627608
- 40 300 0.23021507 0.51353118 0.088432648 0.76772911 0.85616176 0 0.15354582
- 50 300 0.28812647 1.1760001 -0.058088247 1.7581201 1.7000319 0 0.35162403
- 60 300 0.34651113 1.3627885 -0.33736672 2.0373688 1.7000021 0 0.40747376
- 70 300 0.40509939 1.6529365 -0.77082139 2.4711401 1.7003187 0 0.49422802
- 80 300 0.46342874 2.9569837 -2.4624654 4.4206907 1.9582253 0 0.88413814
- 90 300 0.52329254 81.642726 -2.5370215 122.05588 119.51885 0 24.411175
- 100 300 0.58335209 85.047974 -1.128107 127.14672 126.01861 0 25.429344
-Loop time of 0.583369 on 8 procs for 100 steps with 300 atoms
-
-Performance: 74052.598 tau/day, 171.418 timesteps/s
-99.7% CPU use with 8 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 4.0531e-05 | 4.6492e-05 | 4.8876e-05 | 0.0 | 0.01
-Kspace | 0.57805 | 0.5785 | 0.57893 | 0.0 | 99.17
-Neigh | 0.00062275 | 0.00091892 | 0.0013313 | 0.0 | 0.16
-Comm | 0.002604 | 0.0028289 | 0.0031538 | 0.3 | 0.48
-Output | 0.0002265 | 0.0002434 | 0.00029039 | 0.0 | 0.04
-Modify | 0.00016117 | 0.00017747 | 0.00019884 | 0.0 | 0.03
-Other | | 0.00065 | | | 0.11
-
-Nlocal: 37.5 ave 46 max 31 min
-Histogram: 2 0 0 2 1 0 2 0 0 1
-Nghost: 203.875 ave 212 max 192 min
-Histogram: 1 0 1 0 0 2 1 0 0 3
-Neighs: 321.625 ave 599 max 112 min
-Histogram: 1 2 0 1 1 0 1 1 0 1
-
-Total # of neighbors = 2573
-Ave neighs/atom = 8.57667
-Neighbor list builds = 23
-Dangerous builds = 16
-Total wall time: 0:00:00
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.16 b/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.16
deleted file mode 100644
index c9c1e0d155..0000000000
--- a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.16
+++ /dev/null
@@ -1,99 +0,0 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
- using 1 OpenMP thread(s) per MPI task
-units lj
-atom_style charge
-
-read_data data.cloud_wall
- orthogonal box = (0 0 0) to (10 10 10)
- 2 by 2 by 4 MPI processor grid
- reading atoms ...
- 300 atoms
-
-velocity all set 0.0 0.0 0.0 mom no
-
-pair_style zero 1.0
-pair_coeff * *
-
-neighbor 1.0 bin
-neigh_modify delay 0
-
-fix 1 all nve
-
-
-#pair_style coul/long 3.0
-#pair_coeff * *
-#kspace_style pppm 1.0e-3
-
-kspace_style scafacos fmm 1.0e-3
-kspace_modify scafacos tolerance energy_rel
-kspace_modify scafacos fmm_tuning 1
-ScaFaCoS setting fmm inhomogen tuning ...
-
-timestep 0.005
-
-thermo_style custom step atoms cpu temp pe ke etotal ecoul press
-
-run_style verlet
-
-#dump simple all custom 1000 id x y z vx vy vz
-#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass
-#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass
-#dump_modify dmpvtk pad 7
-
-thermo 10
-run 100
-Setting up ScaFaCoS with solver fmm ...
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2
- ghost atom cutoff = 2
- binsize = 1, bins = 10 10 10
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair zero, perpetual
- attributes: half, newton on
- pair build: half/bin/atomonly/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.313 | 3.501 | 3.689 Mbytes
-Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press
- 0 300 0 0 0.49646402 0 0.49646402 0 0.016548801
- 10 300 0.023007393 0.015455559 0.47335833 0.02310606 0.49646439 0 0.020399823
- 20 300 0.045746088 0.06229069 0.40334177 0.093124582 0.49646635 0 0.032069642
- 30 300 0.068123341 0.14310163 0.28254277 0.21393694 0.49647971 0 0.05220548
- 40 300 0.090359211 0.52929788 0.089669015 0.79130033 0.88096934 0 0.16124903
- 50 300 0.11304998 1.1963022 -0.082792461 1.7884718 1.7056794 0 0.35493462
- 60 300 0.13585806 1.3928167 -0.37659239 2.082261 1.7056686 0 0.40389911
- 70 300 0.15867376 1.7069009 -0.84571914 2.5518169 1.7060978 0 0.48217274
- 80 300 0.18324137 15.358343 -3.368063 22.960722 19.592659 0 4.4798757
- 90 300 0.20960689 42.280432 -2.1623864 63.209247 61.04686 0 12.56977
- 100 300 0.23539281 41.48079 -0.89904529 62.013782 61.114736 0 12.372788
-Loop time of 0.235411 on 16 procs for 100 steps with 300 atoms
-
-Performance: 183509.107 tau/day, 424.790 timesteps/s
-97.9% CPU use with 16 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 3.2425e-05 | 4.4718e-05 | 6.1274e-05 | 0.0 | 0.02
-Kspace | 0.23097 | 0.23143 | 0.2318 | 0.1 | 98.31
-Neigh | 0.00015116 | 0.00035347 | 0.00075746 | 0.0 | 0.15
-Comm | 0.0020316 | 0.002282 | 0.0025339 | 0.3 | 0.97
-Output | 0.00034404 | 0.00037053 | 0.00042701 | 0.0 | 0.16
-Modify | 9.3937e-05 | 0.00014532 | 0.00018811 | 0.0 | 0.06
-Other | | 0.0007878 | | | 0.33
-
-Nlocal: 18.75 ave 36 max 6 min
-Histogram: 4 3 1 0 0 1 2 1 2 2
-Nghost: 127 ave 196 max 71 min
-Histogram: 8 0 0 0 0 0 0 1 6 1
-Neighs: 153.688 ave 491 max 10 min
-Histogram: 8 1 1 1 1 1 0 0 0 3
-
-Total # of neighbors = 2459
-Ave neighs/atom = 8.19667
-Neighbor list builds = 15
-Dangerous builds = 0
-Total wall time: 0:00:01
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.2 b/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.2
deleted file mode 100644
index 1a9bc77146..0000000000
--- a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.2
+++ /dev/null
@@ -1,99 +0,0 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
- using 1 OpenMP thread(s) per MPI task
-units lj
-atom_style charge
-
-read_data data.cloud_wall
- orthogonal box = (0 0 0) to (10 10 10)
- 1 by 1 by 2 MPI processor grid
- reading atoms ...
- 300 atoms
-
-velocity all set 0.0 0.0 0.0 mom no
-
-pair_style zero 1.0
-pair_coeff * *
-
-neighbor 1.0 bin
-neigh_modify delay 0
-
-fix 1 all nve
-
-
-#pair_style coul/long 3.0
-#pair_coeff * *
-#kspace_style pppm 1.0e-3
-
-kspace_style scafacos fmm 1.0e-3
-kspace_modify scafacos tolerance energy_rel
-kspace_modify scafacos fmm_tuning 1
-ScaFaCoS setting fmm inhomogen tuning ...
-
-timestep 0.005
-
-thermo_style custom step atoms cpu temp pe ke etotal ecoul press
-
-run_style verlet
-
-#dump simple all custom 1000 id x y z vx vy vz
-#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass
-#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass
-#dump_modify dmpvtk pad 7
-
-thermo 10
-run 100
-Setting up ScaFaCoS with solver fmm ...
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2
- ghost atom cutoff = 2
- binsize = 1, bins = 10 10 10
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair zero, perpetual
- attributes: half, newton on
- pair build: half/bin/atomonly/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.355 Mbytes
-Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press
- 0 300 0 0 0.49646402 0 0.49646402 0 0.016548801
- 10 300 0.038181543 0.015455559 0.47335833 0.02310606 0.49646439 0 0.020399823
- 20 300 0.076276302 0.06229069 0.40334177 0.093124582 0.49646635 0 0.032069642
- 30 300 0.11437607 0.14310163 0.28254277 0.21393694 0.49647971 0 0.05220548
- 40 300 0.15244293 0.52929788 0.089669015 0.79130033 0.88096934 0 0.16124903
- 50 300 0.19081283 1.1963022 -0.082792461 1.7884718 1.7056794 0 0.35493462
- 60 300 0.22923493 1.3928167 -0.37659239 2.082261 1.7056686 0 0.40389911
- 70 300 0.26754427 1.7069009 -0.84571914 2.5518169 1.7060978 0 0.48217274
- 80 300 0.30721259 15.358343 -3.368063 22.960722 19.592659 0 4.4798757
- 90 300 0.34865618 42.280432 -2.1623864 63.209247 61.04686 0 12.56977
- 100 300 0.39100981 41.48079 -0.89904529 62.013782 61.114736 0 12.372788
-Loop time of 0.391022 on 2 procs for 100 steps with 300 atoms
-
-Performance: 110479.760 tau/day, 255.740 timesteps/s
-99.6% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 8.0109e-05 | 8.1539e-05 | 8.297e-05 | 0.0 | 0.02
-Kspace | 0.38534 | 0.38582 | 0.3863 | 0.1 | 98.67
-Neigh | 0.0014851 | 0.0019699 | 0.0024548 | 1.1 | 0.50
-Comm | 0.0019314 | 0.0020101 | 0.0020888 | 0.2 | 0.51
-Output | 0.00014496 | 0.00017297 | 0.00020099 | 0.0 | 0.04
-Modify | 0.0005033 | 0.00052273 | 0.00054216 | 0.0 | 0.13
-Other | | 0.0004461 | | | 0.11
-
-Nlocal: 150 ave 159 max 141 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost: 392 ave 395 max 389 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs: 1229.5 ave 1773 max 686 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 2459
-Ave neighs/atom = 8.19667
-Neighbor list builds = 15
-Dangerous builds = 0
-Total wall time: 0:00:01
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.4 b/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.4
deleted file mode 100644
index eae3f2b840..0000000000
--- a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.4
+++ /dev/null
@@ -1,99 +0,0 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
- using 1 OpenMP thread(s) per MPI task
-units lj
-atom_style charge
-
-read_data data.cloud_wall
- orthogonal box = (0 0 0) to (10 10 10)
- 1 by 2 by 2 MPI processor grid
- reading atoms ...
- 300 atoms
-
-velocity all set 0.0 0.0 0.0 mom no
-
-pair_style zero 1.0
-pair_coeff * *
-
-neighbor 1.0 bin
-neigh_modify delay 0
-
-fix 1 all nve
-
-
-#pair_style coul/long 3.0
-#pair_coeff * *
-#kspace_style pppm 1.0e-3
-
-kspace_style scafacos fmm 1.0e-3
-kspace_modify scafacos tolerance energy_rel
-kspace_modify scafacos fmm_tuning 1
-ScaFaCoS setting fmm inhomogen tuning ...
-
-timestep 0.005
-
-thermo_style custom step atoms cpu temp pe ke etotal ecoul press
-
-run_style verlet
-
-#dump simple all custom 1000 id x y z vx vy vz
-#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass
-#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass
-#dump_modify dmpvtk pad 7
-
-thermo 10
-run 100
-Setting up ScaFaCoS with solver fmm ...
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2
- ghost atom cutoff = 2
- binsize = 1, bins = 10 10 10
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair zero, perpetual
- attributes: half, newton on
- pair build: half/bin/atomonly/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.333 | 3.333 | 3.333 Mbytes
-Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press
- 0 300 0 0 0.49646402 0 0.49646402 0 0.016548801
- 10 300 0.029414415 0.015455559 0.47335833 0.02310606 0.49646439 0 0.020399823
- 20 300 0.058616877 0.06229069 0.40334177 0.093124582 0.49646635 0 0.032069642
- 30 300 0.087769508 0.14310163 0.28254277 0.21393694 0.49647971 0 0.05220548
- 40 300 0.1168611 0.52929788 0.089669015 0.79130033 0.88096934 0 0.16124903
- 50 300 0.14482284 1.1963022 -0.082792461 1.7884718 1.7056794 0 0.35493462
- 60 300 0.17198443 1.3928167 -0.37659239 2.082261 1.7056686 0 0.40389911
- 70 300 0.19868851 1.7069009 -0.84571914 2.5518169 1.7060978 0 0.48217274
- 80 300 0.22835517 15.358343 -3.368063 22.960722 19.592659 0 4.4798757
- 90 300 0.26023602 42.280432 -2.1623864 63.209247 61.04686 0 12.56977
- 100 300 0.29043221 41.48079 -0.89904529 62.013782 61.114736 0 12.372788
-Loop time of 0.290448 on 4 procs for 100 steps with 300 atoms
-
-Performance: 148735.741 tau/day, 344.296 timesteps/s
-99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 5.9605e-05 | 6.187e-05 | 6.4135e-05 | 0.0 | 0.02
-Kspace | 0.28551 | 0.28584 | 0.28604 | 0.0 | 98.41
-Neigh | 0.00077796 | 0.0010615 | 0.0013225 | 0.7 | 0.37
-Comm | 0.002372 | 0.0024325 | 0.002497 | 0.1 | 0.84
-Output | 0.00025368 | 0.0002659 | 0.00029516 | 0.0 | 0.09
-Modify | 0.00030279 | 0.00031865 | 0.00033021 | 0.0 | 0.11
-Other | | 0.0004706 | | | 0.16
-
-Nlocal: 75 ave 81 max 70 min
-Histogram: 2 0 0 0 0 0 0 1 0 1
-Nghost: 282.5 ave 290 max 274 min
-Histogram: 1 0 0 1 0 0 0 0 1 1
-Neighs: 614.75 ave 981 max 285 min
-Histogram: 1 1 0 0 0 0 0 1 0 1
-
-Total # of neighbors = 2459
-Ave neighs/atom = 8.19667
-Neighbor list builds = 15
-Dangerous builds = 0
-Total wall time: 0:00:01
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.8 b/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.8
deleted file mode 100644
index feb7e2a5a6..0000000000
--- a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.8
+++ /dev/null
@@ -1,99 +0,0 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
- using 1 OpenMP thread(s) per MPI task
-units lj
-atom_style charge
-
-read_data data.cloud_wall
- orthogonal box = (0 0 0) to (10 10 10)
- 2 by 2 by 2 MPI processor grid
- reading atoms ...
- 300 atoms
-
-velocity all set 0.0 0.0 0.0 mom no
-
-pair_style zero 1.0
-pair_coeff * *
-
-neighbor 1.0 bin
-neigh_modify delay 0
-
-fix 1 all nve
-
-
-#pair_style coul/long 3.0
-#pair_coeff * *
-#kspace_style pppm 1.0e-3
-
-kspace_style scafacos fmm 1.0e-3
-kspace_modify scafacos tolerance energy_rel
-kspace_modify scafacos fmm_tuning 1
-ScaFaCoS setting fmm inhomogen tuning ...
-
-timestep 0.005
-
-thermo_style custom step atoms cpu temp pe ke etotal ecoul press
-
-run_style verlet
-
-#dump simple all custom 1000 id x y z vx vy vz
-#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass
-#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass
-#dump_modify dmpvtk pad 7
-
-thermo 10
-run 100
-Setting up ScaFaCoS with solver fmm ...
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2
- ghost atom cutoff = 2
- binsize = 1, bins = 10 10 10
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair zero, perpetual
- attributes: half, newton on
- pair build: half/bin/atomonly/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.317 | 3.317 | 3.317 Mbytes
-Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press
- 0 300 0 0 0.49646402 0 0.49646402 0 0.016548801
- 10 300 0.026465416 0.015455559 0.47335833 0.02310606 0.49646439 0 0.020399823
- 20 300 0.057377338 0.06229069 0.40334177 0.093124582 0.49646635 0 0.032069642
- 30 300 0.088356495 0.14310163 0.28254277 0.21393694 0.49647971 0 0.05220548
- 40 300 0.11900806 0.52929788 0.089669015 0.79130033 0.88096934 0 0.16124903
- 50 300 0.15157914 1.1963022 -0.082792461 1.7884718 1.7056794 0 0.35493462
- 60 300 0.18608141 1.3928167 -0.37659239 2.082261 1.7056686 0 0.40389911
- 70 300 0.21956491 1.7069009 -0.84571914 2.5518169 1.7060978 0 0.48217274
- 80 300 0.24269128 15.358343 -3.368063 22.960722 19.592659 0 4.4798757
- 90 300 0.26847005 42.280432 -2.1623864 63.209247 61.04686 0 12.56977
- 100 300 0.29283834 41.48079 -0.89904529 62.013782 61.114736 0 12.372788
-Loop time of 0.292855 on 8 procs for 100 steps with 300 atoms
-
-Performance: 147513.337 tau/day, 341.466 timesteps/s
-98.4% CPU use with 8 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 4.7207e-05 | 5.5045e-05 | 6.9618e-05 | 0.0 | 0.02
-Kspace | 0.28739 | 0.28773 | 0.2881 | 0.0 | 98.25
-Neigh | 0.00040698 | 0.00060901 | 0.00082922 | 0.0 | 0.21
-Comm | 0.0029533 | 0.0031788 | 0.0034056 | 0.3 | 1.09
-Output | 0.00029063 | 0.00030866 | 0.00035119 | 0.0 | 0.11
-Modify | 0.00018978 | 0.00022188 | 0.00026703 | 0.0 | 0.08
-Other | | 0.0007486 | | | 0.26
-
-Nlocal: 37.5 ave 45 max 31 min
-Histogram: 1 1 1 1 1 0 1 0 1 1
-Nghost: 200 ave 209 max 189 min
-Histogram: 1 0 0 0 1 4 0 0 0 2
-Neighs: 307.375 ave 514 max 115 min
-Histogram: 2 1 0 1 1 0 0 0 1 2
-
-Total # of neighbors = 2459
-Ave neighs/atom = 8.19667
-Neighbor list builds = 15
-Dangerous builds = 0
-Total wall time: 0:00:01
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.16 b/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.16
deleted file mode 100644
index d6e7cbea37..0000000000
--- a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.16
+++ /dev/null
@@ -1,92 +0,0 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
- using 1 OpenMP thread(s) per MPI task
-
-units lj
-atom_style charge
-
-read_data data.cloud_wall
- orthogonal box = (0 0 0) to (10 10 10)
- 2 by 2 by 4 MPI processor grid
- reading atoms ...
- 300 atoms
-
-velocity all set 0.0 0.0 0.0 mom no
-
-pair_style zero 1.0
-pair_coeff * *
-
-neighbor 1.0 bin
-neigh_modify delay 0
-
-fix 1 all nve
-kspace_style scafacos p2nfft 0.001
-kspace_modify scafacos tolerance field
-
-timestep 0.005
-
-thermo_style custom step atoms cpu temp pe ke etotal ecoul press
-
-run_style verlet
-
-#dump simple all custom 1000 id x y z vx vy vz
-#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass
-#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass
-#dump_modify dmpvtk pad 7
-
-thermo 10
-run 100
-Setting up ScaFaCoS with solver p2nfft ...
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2
- ghost atom cutoff = 2
- binsize = 1, bins = 10 10 10
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair zero, perpetual
- attributes: half, newton on
- pair build: half/bin/atomonly/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.313 | 3.501 | 3.689 Mbytes
-Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press
- 0 300 0 0 0.49683273 0 0.49683273 0 0.016561091
- 10 300 0.015678644 0.015479312 0.47369009 0.023141571 0.49683166 0 0.020417984
- 20 300 0.031283855 0.062386358 0.40356181 0.093267605 0.49682941 0 0.032105581
- 30 300 0.046878099 0.14331637 0.2825636 0.21425798 0.49682157 0 0.052270382
- 40 300 0.062416077 0.53041843 0.089505208 0.79297556 0.88248077 0 0.16157862
- 50 300 0.078029871 1.1948397 -0.083317439 1.7862853 1.7029679 0 0.35447982
- 60 300 0.093806505 1.3915614 -0.37745551 2.0803842 1.7029287 0 0.40349499
- 70 300 0.1096344 1.7061978 -0.84746071 2.5507657 1.703305 0 0.48190445
- 80 300 0.12532592 20.692093 -3.32971 30.93468 27.60497 0 6.0759456
- 90 300 0.14175463 48.999403 -2.1632167 73.254107 71.090891 0 14.578714
- 100 300 0.15838337 51.199785 -0.81127924 76.543678 75.732399 0 15.281693
-Loop time of 0.158406 on 16 procs for 100 steps with 300 atoms
-
-Performance: 272716.448 tau/day, 631.288 timesteps/s
-99.4% CPU use with 16 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 2.718e-05 | 3.7491e-05 | 5.6744e-05 | 0.0 | 0.02
-Kspace | 0.15435 | 0.15482 | 0.15516 | 0.1 | 97.74
-Neigh | 0.00014806 | 0.0003508 | 0.00074744 | 0.0 | 0.22
-Comm | 0.0016866 | 0.0019967 | 0.0023787 | 0.5 | 1.26
-Output | 0.00027871 | 0.00033027 | 0.00038028 | 0.0 | 0.21
-Modify | 8.0347e-05 | 0.00011933 | 0.00016522 | 0.0 | 0.08
-Other | | 0.0007506 | | | 0.47
-
-Nlocal: 18.75 ave 33 max 6 min
-Histogram: 2 6 0 0 0 0 2 1 2 3
-Nghost: 128.875 ave 198 max 71 min
-Histogram: 7 1 0 0 0 0 0 1 5 2
-Neighs: 153.812 ave 490 max 14 min
-Histogram: 8 0 3 0 1 1 0 0 1 2
-
-Total # of neighbors = 2461
-Ave neighs/atom = 8.20333
-Neighbor list builds = 15
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.2 b/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.2
deleted file mode 100644
index fb863797f3..0000000000
--- a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.2
+++ /dev/null
@@ -1,92 +0,0 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
- using 1 OpenMP thread(s) per MPI task
-
-units lj
-atom_style charge
-
-read_data data.cloud_wall
- orthogonal box = (0 0 0) to (10 10 10)
- 1 by 1 by 2 MPI processor grid
- reading atoms ...
- 300 atoms
-
-velocity all set 0.0 0.0 0.0 mom no
-
-pair_style zero 1.0
-pair_coeff * *
-
-neighbor 1.0 bin
-neigh_modify delay 0
-
-fix 1 all nve
-kspace_style scafacos p2nfft 0.001
-kspace_modify scafacos tolerance field
-
-timestep 0.005
-
-thermo_style custom step atoms cpu temp pe ke etotal ecoul press
-
-run_style verlet
-
-#dump simple all custom 1000 id x y z vx vy vz
-#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass
-#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass
-#dump_modify dmpvtk pad 7
-
-thermo 10
-run 100
-Setting up ScaFaCoS with solver p2nfft ...
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2
- ghost atom cutoff = 2
- binsize = 1, bins = 10 10 10
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair zero, perpetual
- attributes: half, newton on
- pair build: half/bin/atomonly/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.354 | 3.354 | 3.355 Mbytes
-Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press
- 0 300 0 0 0.49683273 0 0.49683273 0 0.016561091
- 10 300 0.044083834 0.015479312 0.47369009 0.023141571 0.49683166 0 0.020417984
- 20 300 0.088379145 0.062386358 0.40356181 0.093267605 0.49682941 0 0.032105581
- 30 300 0.13264704 0.14331637 0.2825636 0.21425798 0.49682157 0 0.052270382
- 40 300 0.17687225 0.53041843 0.089505208 0.79297556 0.88248077 0 0.16157862
- 50 300 0.22116137 1.1948397 -0.083317439 1.7862853 1.7029679 0 0.35447982
- 60 300 0.26515126 1.3915614 -0.37745551 2.0803842 1.7029287 0 0.40349499
- 70 300 0.30891085 1.7061978 -0.84746071 2.5507657 1.703305 0 0.48190445
- 80 300 0.35292292 20.692093 -3.32971 30.93468 27.60497 0 6.0759456
- 90 300 0.39845228 48.999403 -2.1632167 73.254107 71.090891 0 14.578714
- 100 300 0.44492316 51.199785 -0.81127924 76.543678 75.732399 0 15.281693
-Loop time of 0.444937 on 2 procs for 100 steps with 300 atoms
-
-Performance: 97092.373 tau/day, 224.751 timesteps/s
-100.0% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 7.7248e-05 | 7.844e-05 | 7.9632e-05 | 0.0 | 0.02
-Kspace | 0.43932 | 0.43979 | 0.44026 | 0.1 | 98.84
-Neigh | 0.0014915 | 0.0019662 | 0.0024409 | 1.1 | 0.44
-Comm | 0.0019331 | 0.0019941 | 0.0020552 | 0.1 | 0.45
-Output | 0.00013781 | 0.00016308 | 0.00018835 | 0.0 | 0.04
-Modify | 0.00050378 | 0.00050449 | 0.00050521 | 0.0 | 0.11
-Other | | 0.0004425 | | | 0.10
-
-Nlocal: 150 ave 157 max 143 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost: 399 ave 402 max 396 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs: 1230.5 ave 1756 max 705 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 2461
-Ave neighs/atom = 8.20333
-Neighbor list builds = 15
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.8 b/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.8
deleted file mode 100644
index a6f9228673..0000000000
--- a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.8
+++ /dev/null
@@ -1,92 +0,0 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
- using 1 OpenMP thread(s) per MPI task
-
-units lj
-atom_style charge
-
-read_data data.cloud_wall
- orthogonal box = (0 0 0) to (10 10 10)
- 2 by 2 by 2 MPI processor grid
- reading atoms ...
- 300 atoms
-
-velocity all set 0.0 0.0 0.0 mom no
-
-pair_style zero 1.0
-pair_coeff * *
-
-neighbor 1.0 bin
-neigh_modify delay 0
-
-fix 1 all nve
-kspace_style scafacos p2nfft 0.001
-kspace_modify scafacos tolerance field
-
-timestep 0.005
-
-thermo_style custom step atoms cpu temp pe ke etotal ecoul press
-
-run_style verlet
-
-#dump simple all custom 1000 id x y z vx vy vz
-#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass
-#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass
-#dump_modify dmpvtk pad 7
-
-thermo 10
-run 100
-Setting up ScaFaCoS with solver p2nfft ...
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2
- ghost atom cutoff = 2
- binsize = 1, bins = 10 10 10
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair zero, perpetual
- attributes: half, newton on
- pair build: half/bin/atomonly/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.317 | 3.317 | 3.317 Mbytes
-Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press
- 0 300 0 0 0.49683273 0 0.49683273 0 0.016561091
- 10 300 0.01961565 0.015479312 0.47369009 0.023141571 0.49683166 0 0.020417984
- 20 300 0.039346695 0.062386358 0.40356181 0.093267605 0.49682941 0 0.032105581
- 30 300 0.059037447 0.14331637 0.2825636 0.21425798 0.49682157 0 0.052270382
- 40 300 0.078732729 0.53041843 0.089505208 0.79297556 0.88248077 0 0.16157862
- 50 300 0.098586798 1.1948397 -0.083317439 1.7862853 1.7029679 0 0.35447982
- 60 300 0.11857247 1.3915614 -0.37745551 2.0803842 1.7029287 0 0.40349499
- 70 300 0.1385541 1.7061978 -0.84746071 2.5507657 1.703305 0 0.48190445
- 80 300 0.15850091 20.692093 -3.32971 30.93468 27.60497 0 6.0759456
- 90 300 0.17892075 48.999403 -2.1632167 73.254107 71.090891 0 14.578714
- 100 300 0.19964767 51.199785 -0.81127924 76.543678 75.732399 0 15.281693
-Loop time of 0.199664 on 8 procs for 100 steps with 300 atoms
-
-Performance: 216363.074 tau/day, 500.840 timesteps/s
-99.4% CPU use with 8 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 4.5061e-05 | 4.7535e-05 | 5.3167e-05 | 0.0 | 0.02
-Kspace | 0.19551 | 0.19584 | 0.19611 | 0.0 | 98.08
-Neigh | 0.00041366 | 0.00060952 | 0.00082064 | 0.0 | 0.31
-Comm | 0.0021496 | 0.0022282 | 0.0024025 | 0.2 | 1.12
-Output | 0.0002346 | 0.00024167 | 0.00027847 | 0.0 | 0.12
-Modify | 0.00016665 | 0.00017652 | 0.0001924 | 0.0 | 0.09
-Other | | 0.0005245 | | | 0.26
-
-Nlocal: 37.5 ave 42 max 33 min
-Histogram: 2 1 0 1 0 0 1 0 1 2
-Nghost: 202.25 ave 212 max 194 min
-Histogram: 1 0 2 1 0 2 0 1 0 1
-Neighs: 307.625 ave 505 max 129 min
-Histogram: 3 0 0 1 1 0 0 0 1 2
-
-Total # of neighbors = 2461
-Ave neighs/atom = 8.20333
-Neighbor list builds = 15
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.16 b/examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.16
deleted file mode 100644
index 2fc46da3cd..0000000000
--- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.16
+++ /dev/null
@@ -1,102 +0,0 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
- using 1 OpenMP thread(s) per MPI task
-# Point dipoles in a 2d box
-
-units lj
-atom_style charge
-
-read_data data.NaCl
- orthogonal box = (0 0 0) to (1 1 1)
- 2 by 2 by 4 MPI processor grid
- reading atoms ...
- 8 atoms
-
-replicate 8 8 8
- orthogonal box = (0 0 0) to (8 8 8)
- 2 by 2 by 4 MPI processor grid
- 4096 atoms
- Time spent = 0.000462294 secs
-
-velocity all create 1.5 49893
-
-neighbor 1.0 bin
-neigh_modify delay 0
-
-fix 1 all nve
-
-# LAMMPS computes pairwise and long-range Coulombics
-
-#pair_style coul/long 3.0
-#pair_coeff * *
-#kspace_style pppm 1.0e-3
-
-# Scafacos computes entire long-range Coulombics
-# use dummy pair style to perform atom sorting
-
-pair_style zero 1.0
-pair_coeff * *
-
-#fix 2 all scafacos p3m tolerance field 0.001
-
-kspace_style scafacos ewald 0.001
-kspace_modify scafacos tolerance field
-
-timestep 0.005
-thermo 10
-
-run 100
-Setting up ScaFaCoS with solver ewald ...
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2
- ghost atom cutoff = 2
- binsize = 1, bins = 8 8 8
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair zero, perpetual
- attributes: half, newton on
- pair build: half/bin/atomonly/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.501 | 3.501 | 3.501 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 1.5 -1.7475938 0 0.50185691 -nan
- 10 1.500011 -1.747529 0 0.50193816 -nan
- 20 1.5000023 -1.7475152 0 0.50193898 -nan
- 30 1.4999308 -1.747404 0 0.50194285 -nan
- 40 1.4997722 -1.7471622 0 0.50194686 -nan
- 50 1.4995835 -1.746878 0 0.50194808 -nan
- 60 1.4996054 -1.7469114 0 0.50194749 -nan
- 70 1.5004341 -1.7481558 0 0.50194592 -nan
- 80 1.5033218 -1.7524875 0 0.50194458 -nan
- 90 1.5108306 -1.7637462 0 0.50194636 -nan
- 100 1.5292479 -1.7913449 0 0.50196695 -nan
-Loop time of 80.2777 on 16 procs for 100 steps with 4096 atoms
-
-Performance: 538.132 tau/day, 1.246 timesteps/s
-99.8% CPU use with 16 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.0003705 | 0.00039807 | 0.00048542 | 0.0 | 0.00
-Kspace | 80.262 | 80.263 | 80.264 | 0.0 | 99.98
-Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.010191 | 0.011419 | 0.012416 | 0.6 | 0.01
-Output | 0.00028253 | 0.00033158 | 0.0004065 | 0.0 | 0.00
-Modify | 0.00082541 | 0.0008464 | 0.00087833 | 0.0 | 0.00
-Other | | 0.001511 | | | 0.00
-
-Nlocal: 256 ave 256 max 256 min
-Histogram: 16 0 0 0 0 0 0 0 0 0
-Nghost: 2816 ave 2816 max 2816 min
-Histogram: 16 0 0 0 0 0 0 0 0 0
-Neighs: 32768 ave 32768 max 32768 min
-Histogram: 16 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 524288
-Ave neighs/atom = 128
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:01:22
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.2 b/examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.2
deleted file mode 100644
index b6bf41de24..0000000000
--- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.2
+++ /dev/null
@@ -1,102 +0,0 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
- using 1 OpenMP thread(s) per MPI task
-# Point dipoles in a 2d box
-
-units lj
-atom_style charge
-
-read_data data.NaCl
- orthogonal box = (0 0 0) to (1 1 1)
- 1 by 1 by 2 MPI processor grid
- reading atoms ...
- 8 atoms
-
-replicate 8 8 8
- orthogonal box = (0 0 0) to (8 8 8)
- 1 by 1 by 2 MPI processor grid
- 4096 atoms
- Time spent = 0.000344753 secs
-
-velocity all create 1.5 49893
-
-neighbor 1.0 bin
-neigh_modify delay 0
-
-fix 1 all nve
-
-# LAMMPS computes pairwise and long-range Coulombics
-
-#pair_style coul/long 3.0
-#pair_coeff * *
-#kspace_style pppm 1.0e-3
-
-# Scafacos computes entire long-range Coulombics
-# use dummy pair style to perform atom sorting
-
-pair_style zero 1.0
-pair_coeff * *
-
-#fix 2 all scafacos p3m tolerance field 0.001
-
-kspace_style scafacos ewald 0.001
-kspace_modify scafacos tolerance field
-
-timestep 0.005
-thermo 10
-
-run 100
-Setting up ScaFaCoS with solver ewald ...
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2
- ghost atom cutoff = 2
- binsize = 1, bins = 8 8 8
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair zero, perpetual
- attributes: half, newton on
- pair build: half/bin/atomonly/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 4.574 | 4.574 | 4.574 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 1.5 -1.7475938 0 0.50185691 11.99707
- 10 1.500011 -1.747529 0 0.50193816 11.997158
- 20 1.5000023 -1.7475152 0 0.50193898 11.997089
- 30 1.4999308 -1.747404 0 0.50194285 11.996517
- 40 1.4997722 -1.7471622 0 0.50194686 11.995248
- 50 1.4995835 -1.746878 0 0.50194808 11.993739
- 60 1.4996054 -1.7469114 0 0.50194749 11.993914
- 70 1.5004341 -1.7481558 0 0.50194592 12.000543
- 80 1.5033218 -1.7524875 0 0.50194458 12.023638
- 90 1.5108306 -1.7637462 0 0.50194636 12.083694
- 100 1.5292479 -1.7913449 0 0.50196695 12.230996
-Loop time of 566.796 on 2 procs for 100 steps with 4096 atoms
-
-Performance: 76.218 tau/day, 0.176 timesteps/s
-100.0% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.0010231 | 0.0010413 | 0.0010595 | 0.1 | 0.00
-Kspace | 566.77 | 566.77 | 566.77 | 0.0 | 99.99
-Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.019707 | 0.01982 | 0.019932 | 0.1 | 0.00
-Output | 0.0002656 | 0.00029266 | 0.00031972 | 0.0 | 0.00
-Modify | 0.0055575 | 0.0055707 | 0.0055838 | 0.0 | 0.00
-Other | | 0.002497 | | | 0.00
-
-Nlocal: 2048 ave 2048 max 2048 min
-Histogram: 2 0 0 0 0 0 0 0 0 0
-Nghost: 7168 ave 7168 max 7168 min
-Histogram: 2 0 0 0 0 0 0 0 0 0
-Neighs: 262144 ave 262144 max 262144 min
-Histogram: 2 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 524288
-Ave neighs/atom = 128
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:09:38
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.8 b/examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.8
deleted file mode 100644
index 4a1a5b91ed..0000000000
--- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.8
+++ /dev/null
@@ -1,102 +0,0 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
- using 1 OpenMP thread(s) per MPI task
-# Point dipoles in a 2d box
-
-units lj
-atom_style charge
-
-read_data data.NaCl
- orthogonal box = (0 0 0) to (1 1 1)
- 2 by 2 by 2 MPI processor grid
- reading atoms ...
- 8 atoms
-
-replicate 8 8 8
- orthogonal box = (0 0 0) to (8 8 8)
- 2 by 2 by 2 MPI processor grid
- 4096 atoms
- Time spent = 0.000232935 secs
-
-velocity all create 1.5 49893
-
-neighbor 1.0 bin
-neigh_modify delay 0
-
-fix 1 all nve
-
-# LAMMPS computes pairwise and long-range Coulombics
-
-#pair_style coul/long 3.0
-#pair_coeff * *
-#kspace_style pppm 1.0e-3
-
-# Scafacos computes entire long-range Coulombics
-# use dummy pair style to perform atom sorting
-
-pair_style zero 1.0
-pair_coeff * *
-
-#fix 2 all scafacos p3m tolerance field 0.001
-
-kspace_style scafacos ewald 0.001
-kspace_modify scafacos tolerance field
-
-timestep 0.005
-thermo 10
-
-run 100
-Setting up ScaFaCoS with solver ewald ...
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2
- ghost atom cutoff = 2
- binsize = 1, bins = 8 8 8
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair zero, perpetual
- attributes: half, newton on
- pair build: half/bin/atomonly/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.508 | 3.508 | 3.508 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 1.5 -1.7475938 0 0.50185691 -nan
- 10 1.500011 -1.747529 0 0.50193816 -nan
- 20 1.5000023 -1.7475152 0 0.50193898 -nan
- 30 1.4999308 -1.747404 0 0.50194285 -nan
- 40 1.4997722 -1.7471622 0 0.50194686 -nan
- 50 1.4995835 -1.746878 0 0.50194808 -nan
- 60 1.4996054 -1.7469114 0 0.50194749 -nan
- 70 1.5004341 -1.7481558 0 0.50194592 -nan
- 80 1.5033218 -1.7524875 0 0.50194458 -nan
- 90 1.5108306 -1.7637462 0 0.50194636 -nan
- 100 1.5292479 -1.7913449 0 0.50196695 -nan
-Loop time of 154.44 on 8 procs for 100 steps with 4096 atoms
-
-Performance: 279.720 tau/day, 0.647 timesteps/s
-99.9% CPU use with 8 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.00049257 | 0.00051311 | 0.00059295 | 0.0 | 0.00
-Kspace | 154.42 | 154.42 | 154.42 | 0.0 | 99.99
-Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.012076 | 0.013177 | 0.014308 | 0.8 | 0.01
-Output | 0.00025177 | 0.00028065 | 0.00030136 | 0.0 | 0.00
-Modify | 0.0015776 | 0.0017182 | 0.0018268 | 0.2 | 0.00
-Other | | 0.001309 | | | 0.00
-
-Nlocal: 512 ave 512 max 512 min
-Histogram: 8 0 0 0 0 0 0 0 0 0
-Nghost: 3584 ave 3584 max 3584 min
-Histogram: 8 0 0 0 0 0 0 0 0 0
-Neighs: 65536 ave 65536 max 65536 min
-Histogram: 8 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 524288
-Ave neighs/atom = 128
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:02:38
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.16 b/examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.16
deleted file mode 100644
index 4bd0c3d4f3..0000000000
--- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.16
+++ /dev/null
@@ -1,102 +0,0 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
- using 1 OpenMP thread(s) per MPI task
-# Point dipoles in a 2d box
-
-units lj
-atom_style charge
-
-read_data data.NaCl
- orthogonal box = (0 0 0) to (1 1 1)
- 2 by 2 by 4 MPI processor grid
- reading atoms ...
- 8 atoms
-
-replicate 8 8 8
- orthogonal box = (0 0 0) to (8 8 8)
- 2 by 2 by 4 MPI processor grid
- 4096 atoms
- Time spent = 0.000400543 secs
-
-velocity all create 1.5 49893
-
-neighbor 1.0 bin
-neigh_modify delay 0
-
-fix 1 all nve
-
-# LAMMPS computes pairwise and long-range Coulombics
-
-#pair_style coul/long 3.0
-#pair_coeff * *
-#kspace_style pppm 1.0e-3
-
-# Scafacos computes entire long-range Coulombics
-# use dummy pair style to perform atom sorting
-
-pair_style zero 1.0
-pair_coeff * *
-
-#fix 2 all scafacos p3m tolerance field 0.001
-
-kspace_style scafacos fmm 0.001
-kspace_modify scafacos tolerance energy
-
-timestep 0.005
-thermo 10
-
-run 100
-Setting up ScaFaCoS with solver fmm ...
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2
- ghost atom cutoff = 2
- binsize = 1, bins = 8 8 8
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair zero, perpetual
- attributes: half, newton on
- pair build: half/bin/atomonly/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.501 | 3.501 | 3.501 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 1.5 -1.7475646 0 0.50188608 10.44368
- 10 1.5000016 -1.7475671 0 0.50188602 10.44369
- 20 1.4999827 -1.7475388 0 0.50188592 10.443564
- 30 1.4999016 -1.7474173 0 0.5018858 10.443023
- 40 1.4997356 -1.7471685 0 0.50188572 10.441917
- 50 1.4995414 -1.7468771 0 0.5018858 10.440623
- 60 1.4995587 -1.7469027 0 0.50188622 10.440739
- 70 1.5003837 -1.7481389 0 0.50188727 10.446238
- 80 1.5032684 -1.7524625 0 0.50188958 10.465466
- 90 1.5107749 -1.763714 0 0.50189507 10.515502
- 100 1.52919 -1.791306 0 0.50191895 10.638261
-Loop time of 4.23774 on 16 procs for 100 steps with 4096 atoms
-
-Performance: 10194.102 tau/day, 23.597 timesteps/s
-99.6% CPU use with 16 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.00038028 | 0.00040729 | 0.00046206 | 0.0 | 0.01
-Kspace | 4.2206 | 4.2211 | 4.2216 | 0.0 | 99.61
-Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.011439 | 0.012491 | 0.013172 | 0.4 | 0.29
-Output | 0.00042915 | 0.000489 | 0.00061274 | 0.0 | 0.01
-Modify | 0.00093102 | 0.00099151 | 0.0010982 | 0.0 | 0.02
-Other | | 0.002255 | | | 0.05
-
-Nlocal: 256 ave 256 max 256 min
-Histogram: 16 0 0 0 0 0 0 0 0 0
-Nghost: 2816 ave 2816 max 2816 min
-Histogram: 16 0 0 0 0 0 0 0 0 0
-Neighs: 32768 ave 32768 max 32768 min
-Histogram: 16 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 524288
-Ave neighs/atom = 128
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:06
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.2 b/examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.2
deleted file mode 100644
index 50dcc99393..0000000000
--- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.2
+++ /dev/null
@@ -1,102 +0,0 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
- using 1 OpenMP thread(s) per MPI task
-# Point dipoles in a 2d box
-
-units lj
-atom_style charge
-
-read_data data.NaCl
- orthogonal box = (0 0 0) to (1 1 1)
- 1 by 1 by 2 MPI processor grid
- reading atoms ...
- 8 atoms
-
-replicate 8 8 8
- orthogonal box = (0 0 0) to (8 8 8)
- 1 by 1 by 2 MPI processor grid
- 4096 atoms
- Time spent = 0.0003407 secs
-
-velocity all create 1.5 49893
-
-neighbor 1.0 bin
-neigh_modify delay 0
-
-fix 1 all nve
-
-# LAMMPS computes pairwise and long-range Coulombics
-
-#pair_style coul/long 3.0
-#pair_coeff * *
-#kspace_style pppm 1.0e-3
-
-# Scafacos computes entire long-range Coulombics
-# use dummy pair style to perform atom sorting
-
-pair_style zero 1.0
-pair_coeff * *
-
-#fix 2 all scafacos p3m tolerance field 0.001
-
-kspace_style scafacos fmm 0.001
-kspace_modify scafacos tolerance energy
-
-timestep 0.005
-thermo 10
-
-run 100
-Setting up ScaFaCoS with solver fmm ...
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2
- ghost atom cutoff = 2
- binsize = 1, bins = 8 8 8
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair zero, perpetual
- attributes: half, newton on
- pair build: half/bin/atomonly/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 4.574 | 4.574 | 4.574 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 1.5 -1.7475646 0 0.50188608 10.44368
- 10 1.5000016 -1.7475671 0 0.50188602 10.44369
- 20 1.4999827 -1.7475388 0 0.50188592 10.443564
- 30 1.4999016 -1.7474173 0 0.5018858 10.443023
- 40 1.4997356 -1.7471685 0 0.50188572 10.441917
- 50 1.4995414 -1.7468771 0 0.5018858 10.440623
- 60 1.4995587 -1.7469027 0 0.50188622 10.440739
- 70 1.5003837 -1.7481389 0 0.50188727 10.446238
- 80 1.5032684 -1.7524625 0 0.50188958 10.465466
- 90 1.5107749 -1.763714 0 0.50189507 10.515502
- 100 1.52919 -1.791306 0 0.50191895 10.638261
-Loop time of 17.9401 on 2 procs for 100 steps with 4096 atoms
-
-Performance: 2408.014 tau/day, 5.574 timesteps/s
-99.9% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.0010042 | 0.0010235 | 0.0010428 | 0.1 | 0.01
-Kspace | 17.912 | 17.912 | 17.912 | 0.0 | 99.84
-Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.018252 | 0.018528 | 0.018804 | 0.2 | 0.10
-Output | 0.00034094 | 0.00035989 | 0.00037885 | 0.0 | 0.00
-Modify | 0.0055602 | 0.0056567 | 0.0057533 | 0.1 | 0.03
-Other | | 0.002716 | | | 0.02
-
-Nlocal: 2048 ave 2048 max 2048 min
-Histogram: 2 0 0 0 0 0 0 0 0 0
-Nghost: 7168 ave 7168 max 7168 min
-Histogram: 2 0 0 0 0 0 0 0 0 0
-Neighs: 262144 ave 262144 max 262144 min
-Histogram: 2 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 524288
-Ave neighs/atom = 128
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:19
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.8 b/examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.8
deleted file mode 100644
index 02a5528c59..0000000000
--- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.8
+++ /dev/null
@@ -1,102 +0,0 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
- using 1 OpenMP thread(s) per MPI task
-# Point dipoles in a 2d box
-
-units lj
-atom_style charge
-
-read_data data.NaCl
- orthogonal box = (0 0 0) to (1 1 1)
- 2 by 2 by 2 MPI processor grid
- reading atoms ...
- 8 atoms
-
-replicate 8 8 8
- orthogonal box = (0 0 0) to (8 8 8)
- 2 by 2 by 2 MPI processor grid
- 4096 atoms
- Time spent = 0.000236988 secs
-
-velocity all create 1.5 49893
-
-neighbor 1.0 bin
-neigh_modify delay 0
-
-fix 1 all nve
-
-# LAMMPS computes pairwise and long-range Coulombics
-
-#pair_style coul/long 3.0
-#pair_coeff * *
-#kspace_style pppm 1.0e-3
-
-# Scafacos computes entire long-range Coulombics
-# use dummy pair style to perform atom sorting
-
-pair_style zero 1.0
-pair_coeff * *
-
-#fix 2 all scafacos p3m tolerance field 0.001
-
-kspace_style scafacos fmm 0.001
-kspace_modify scafacos tolerance energy
-
-timestep 0.005
-thermo 10
-
-run 100
-Setting up ScaFaCoS with solver fmm ...
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2
- ghost atom cutoff = 2
- binsize = 1, bins = 8 8 8
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair zero, perpetual
- attributes: half, newton on
- pair build: half/bin/atomonly/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.508 | 3.508 | 3.508 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 1.5 -1.7475646 0 0.50188608 10.44368
- 10 1.5000016 -1.7475671 0 0.50188602 10.44369
- 20 1.4999827 -1.7475388 0 0.50188592 10.443564
- 30 1.4999016 -1.7474173 0 0.5018858 10.443023
- 40 1.4997356 -1.7471685 0 0.50188572 10.441917
- 50 1.4995414 -1.7468771 0 0.5018858 10.440623
- 60 1.4995587 -1.7469027 0 0.50188622 10.440739
- 70 1.5003837 -1.7481389 0 0.50188727 10.446238
- 80 1.5032684 -1.7524625 0 0.50188958 10.465466
- 90 1.5107749 -1.763714 0 0.50189507 10.515502
- 100 1.52919 -1.791306 0 0.50191895 10.638261
-Loop time of 5.96037 on 8 procs for 100 steps with 4096 atoms
-
-Performance: 7247.876 tau/day, 16.777 timesteps/s
-99.8% CPU use with 8 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.00049591 | 0.0005368 | 0.00056005 | 0.0 | 0.01
-Kspace | 5.94 | 5.941 | 5.9419 | 0.0 | 99.68
-Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.013702 | 0.014631 | 0.015768 | 0.6 | 0.25
-Output | 0.00044751 | 0.00048846 | 0.00058961 | 0.0 | 0.01
-Modify | 0.0016675 | 0.0017205 | 0.0017893 | 0.1 | 0.03
-Other | | 0.001971 | | | 0.03
-
-Nlocal: 512 ave 512 max 512 min
-Histogram: 8 0 0 0 0 0 0 0 0 0
-Nghost: 3584 ave 3584 max 3584 min
-Histogram: 8 0 0 0 0 0 0 0 0 0
-Neighs: 65536 ave 65536 max 65536 min
-Histogram: 8 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 524288
-Ave neighs/atom = 128
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:07
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.16 b/examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.16
deleted file mode 100644
index 6e6e8f6e94..0000000000
--- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.16
+++ /dev/null
@@ -1,102 +0,0 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
- using 1 OpenMP thread(s) per MPI task
-# Point dipoles in a 2d box
-
-units lj
-atom_style charge
-
-read_data data.NaCl
- orthogonal box = (0 0 0) to (1 1 1)
- 2 by 2 by 4 MPI processor grid
- reading atoms ...
- 8 atoms
-
-replicate 8 8 8
- orthogonal box = (0 0 0) to (8 8 8)
- 2 by 2 by 4 MPI processor grid
- 4096 atoms
- Time spent = 0.000361443 secs
-
-velocity all create 1.5 49893
-
-neighbor 1.0 bin
-neigh_modify delay 0
-
-fix 1 all nve
-
-# LAMMPS computes pairwise and long-range Coulombics
-
-#pair_style coul/long 3.0
-#pair_coeff * *
-#kspace_style pppm 1.0e-3
-
-# Scafacos computes entire long-range Coulombics
-# use dummy pair style to perform atom sorting
-
-pair_style zero 1.0
-pair_coeff * *
-
-#fix 2 all scafacos p3m tolerance field 0.001
-
-kspace_style scafacos p2nfft 0.001
-kspace_modify scafacos tolerance field
-
-timestep 0.005
-thermo 10
-
-run 100
-Setting up ScaFaCoS with solver p2nfft ...
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2
- ghost atom cutoff = 2
- binsize = 1, bins = 8 8 8
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair zero, perpetual
- attributes: half, newton on
- pair build: half/bin/atomonly/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.501 | 3.501 | 3.501 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 1.5 -1.7477245 0 0.50172614 10.443537
- 10 1.5000176 -1.7475898 0 0.50188725 10.443798
- 20 1.5000161 -1.7475262 0 0.50194874 10.443843
- 30 1.4999486 -1.7474019 0 0.50197176 10.443413
- 40 1.4997889 -1.7471525 0 0.50198161 10.442357
- 50 1.4995945 -1.7468614 0 0.50198122 10.441061
- 60 1.499609 -1.7468813 0 0.50198309 10.44116
- 70 1.5004314 -1.7481179 0 0.50197962 10.446638
- 80 1.5033149 -1.7524495 0 0.50197233 10.46585
- 90 1.5108219 -1.7637095 0 0.50197005 10.515883
- 100 1.529239 -1.7913105 0 0.501988 10.638649
-Loop time of 1.56685 on 16 procs for 100 steps with 4096 atoms
-
-Performance: 27571.239 tau/day, 63.822 timesteps/s
-99.8% CPU use with 16 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.00036407 | 0.00040755 | 0.00047517 | 0.0 | 0.03
-Kspace | 1.5521 | 1.553 | 1.5536 | 0.0 | 99.12
-Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.009537 | 0.010175 | 0.011894 | 0.6 | 0.65
-Output | 0.000319 | 0.00039139 | 0.00052881 | 0.0 | 0.02
-Modify | 0.00086999 | 0.00097834 | 0.0010362 | 0.0 | 0.06
-Other | | 0.001859 | | | 0.12
-
-Nlocal: 256 ave 256 max 256 min
-Histogram: 16 0 0 0 0 0 0 0 0 0
-Nghost: 2816 ave 2816 max 2816 min
-Histogram: 16 0 0 0 0 0 0 0 0 0
-Neighs: 32768 ave 32768 max 32768 min
-Histogram: 16 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 524288
-Ave neighs/atom = 128
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:01
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.2 b/examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.2
deleted file mode 100644
index 72a53c48ff..0000000000
--- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.2
+++ /dev/null
@@ -1,102 +0,0 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
- using 1 OpenMP thread(s) per MPI task
-# Point dipoles in a 2d box
-
-units lj
-atom_style charge
-
-read_data data.NaCl
- orthogonal box = (0 0 0) to (1 1 1)
- 1 by 1 by 2 MPI processor grid
- reading atoms ...
- 8 atoms
-
-replicate 8 8 8
- orthogonal box = (0 0 0) to (8 8 8)
- 1 by 1 by 2 MPI processor grid
- 4096 atoms
- Time spent = 0.0003438 secs
-
-velocity all create 1.5 49893
-
-neighbor 1.0 bin
-neigh_modify delay 0
-
-fix 1 all nve
-
-# LAMMPS computes pairwise and long-range Coulombics
-
-#pair_style coul/long 3.0
-#pair_coeff * *
-#kspace_style pppm 1.0e-3
-
-# Scafacos computes entire long-range Coulombics
-# use dummy pair style to perform atom sorting
-
-pair_style zero 1.0
-pair_coeff * *
-
-#fix 2 all scafacos p3m tolerance field 0.001
-
-kspace_style scafacos p2nfft 0.001
-kspace_modify scafacos tolerance field
-
-timestep 0.005
-thermo 10
-
-run 100
-Setting up ScaFaCoS with solver p2nfft ...
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2
- ghost atom cutoff = 2
- binsize = 1, bins = 8 8 8
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair zero, perpetual
- attributes: half, newton on
- pair build: half/bin/atomonly/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 4.574 | 4.574 | 4.574 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 1.5 -1.7477245 0 0.50172614 10.443537
- 10 1.5000176 -1.7475898 0 0.50188725 10.443798
- 20 1.5000161 -1.7475262 0 0.50194874 10.443843
- 30 1.4999486 -1.7474019 0 0.50197176 10.443413
- 40 1.4997889 -1.7471525 0 0.50198161 10.442357
- 50 1.4995945 -1.7468614 0 0.50198122 10.441061
- 60 1.499609 -1.7468813 0 0.50198309 10.44116
- 70 1.5004314 -1.7481179 0 0.50197962 10.446638
- 80 1.5033149 -1.7524495 0 0.50197233 10.46585
- 90 1.5108219 -1.7637095 0 0.50197005 10.515883
- 100 1.529239 -1.7913105 0 0.501988 10.638649
-Loop time of 9.38943 on 2 procs for 100 steps with 4096 atoms
-
-Performance: 4600.920 tau/day, 10.650 timesteps/s
-99.9% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.0010064 | 0.0010065 | 0.0010066 | 0.0 | 0.01
-Kspace | 9.3602 | 9.3603 | 9.3604 | 0.0 | 99.69
-Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.019444 | 0.01968 | 0.019916 | 0.2 | 0.21
-Output | 0.00033355 | 0.00035357 | 0.0003736 | 0.0 | 0.00
-Modify | 0.0055819 | 0.0056176 | 0.0056534 | 0.0 | 0.06
-Other | | 0.002495 | | | 0.03
-
-Nlocal: 2048 ave 2048 max 2048 min
-Histogram: 2 0 0 0 0 0 0 0 0 0
-Nghost: 7168 ave 7168 max 7168 min
-Histogram: 2 0 0 0 0 0 0 0 0 0
-Neighs: 262144 ave 262144 max 262144 min
-Histogram: 2 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 524288
-Ave neighs/atom = 128
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:11
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.8 b/examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.8
deleted file mode 100644
index b5e889dfc1..0000000000
--- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.8
+++ /dev/null
@@ -1,102 +0,0 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
- using 1 OpenMP thread(s) per MPI task
-# Point dipoles in a 2d box
-
-units lj
-atom_style charge
-
-read_data data.NaCl
- orthogonal box = (0 0 0) to (1 1 1)
- 2 by 2 by 2 MPI processor grid
- reading atoms ...
- 8 atoms
-
-replicate 8 8 8
- orthogonal box = (0 0 0) to (8 8 8)
- 2 by 2 by 2 MPI processor grid
- 4096 atoms
- Time spent = 0.000324488 secs
-
-velocity all create 1.5 49893
-
-neighbor 1.0 bin
-neigh_modify delay 0
-
-fix 1 all nve
-
-# LAMMPS computes pairwise and long-range Coulombics
-
-#pair_style coul/long 3.0
-#pair_coeff * *
-#kspace_style pppm 1.0e-3
-
-# Scafacos computes entire long-range Coulombics
-# use dummy pair style to perform atom sorting
-
-pair_style zero 1.0
-pair_coeff * *
-
-#fix 2 all scafacos p3m tolerance field 0.001
-
-kspace_style scafacos p2nfft 0.001
-kspace_modify scafacos tolerance field
-
-timestep 0.005
-thermo 10
-
-run 100
-Setting up ScaFaCoS with solver p2nfft ...
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2
- ghost atom cutoff = 2
- binsize = 1, bins = 8 8 8
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair zero, perpetual
- attributes: half, newton on
- pair build: half/bin/atomonly/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.508 | 3.508 | 3.508 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 1.5 -1.7477245 0 0.50172614 10.443537
- 10 1.5000176 -1.7475898 0 0.50188725 10.443798
- 20 1.5000161 -1.7475262 0 0.50194874 10.443843
- 30 1.4999486 -1.7474019 0 0.50197176 10.443413
- 40 1.4997889 -1.7471525 0 0.50198161 10.442357
- 50 1.4995945 -1.7468614 0 0.50198122 10.441061
- 60 1.499609 -1.7468813 0 0.50198309 10.44116
- 70 1.5004314 -1.7481179 0 0.50197962 10.446638
- 80 1.5033149 -1.7524495 0 0.50197233 10.46585
- 90 1.5108219 -1.7637095 0 0.50197005 10.515883
- 100 1.529239 -1.7913105 0 0.501988 10.638649
-Loop time of 2.88506 on 8 procs for 100 steps with 4096 atoms
-
-Performance: 14973.700 tau/day, 34.661 timesteps/s
-99.6% CPU use with 8 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.000489 | 0.00051507 | 0.00052857 | 0.0 | 0.02
-Kspace | 2.8657 | 2.866 | 2.8664 | 0.0 | 99.34
-Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.014354 | 0.014851 | 0.015097 | 0.2 | 0.51
-Output | 0.00037169 | 0.00042769 | 0.00054169 | 0.0 | 0.01
-Modify | 0.0015774 | 0.0016578 | 0.0018044 | 0.2 | 0.06
-Other | | 0.001645 | | | 0.06
-
-Nlocal: 512 ave 512 max 512 min
-Histogram: 8 0 0 0 0 0 0 0 0 0
-Nghost: 3584 ave 3584 max 3584 min
-Histogram: 8 0 0 0 0 0 0 0 0 0
-Neighs: 65536 ave 65536 max 65536 min
-Histogram: 8 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 524288
-Ave neighs/atom = 128
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:03
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.p3m.2 b/examples/USER/scafacos/log.08Aug18.scafacos.g++.p3m.2
deleted file mode 100644
index e69de29bb2..0000000000
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.direct.2 b/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.direct.2
deleted file mode 100644
index 1ffab0ca6a..0000000000
--- a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.direct.2
+++ /dev/null
@@ -1,105 +0,0 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
- using 1 OpenMP thread(s) per MPI task
-# Point dipoles in a 2d box
-
-units lj
-atom_style charge
-
-read_data data.hammersley_shphere
- orthogonal box = (-50.5 -50.5 -50.5) to (51.5 51.5 51.5)
- 1 by 1 by 2 MPI processor grid
- reading atoms ...
- 1000 atoms
-change_box all boundary f f f
-
-velocity all create 1.5 49893
-
-neighbor 1.0 bin
-neigh_modify delay 0
-
-fix 1 all nve
-
-# LAMMPS computes pairwise and long-range Coulombics
-
-#pair_style coul/long 3.0
-#pair_coeff * *
-#kspace_style pppm 1.0e-3
-
-# Scafacos computes entire long-range Coulombics
-# use dummy pair style to perform atom sorting
-
-pair_style zero 1.0
-pair_coeff * *
-
-#fix 2 all scafacos p3m tolerance field 0.001
-
-kspace_style scafacos direct 0.001
-
-timestep 0.005
-thermo 1
-run 20
-Setting up ScaFaCoS with solver direct ...
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2
- ghost atom cutoff = 2
- binsize = 1, bins = 102 102 102
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair zero, perpetual
- attributes: half, newton on
- pair build: half/bin/atomonly/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 6.48 | 6.861 | 7.243 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 1.5 -0.62417787 0 1.6235721 0.0015678854
- 1 18.780041 -10.770002 0 17.371889 0.016718957
- 2 65.289192 -11.084705 0 86.751149 0.060353634
- 3 121.92987 -7.0625759 0 175.64933 0.11404974
- 4 185.78164 -5.8777512 0 272.51604 0.17462195
- 5 286.36222 -4.382053 0 424.73173 0.26918926
- 6 481.42206 -4.3095567 0 717.1014 0.45274088
- 7 488.59167 -3.8685194 0 728.2861 0.45956866
- 8 497.85287 -3.0417966 0 742.99073 0.46838116
- 9 499.61615 -3.419003 0 745.2558 0.46983345
- 10 502.63684 -2.8360961 0 750.36521 0.47280809
- 11 504.4846 -2.7628105 0 753.20736 0.47462793
- 12 506.54485 -2.8460356 0 756.21142 0.47651441
- 13 508.27211 -2.730935 0 758.91482 0.47813752
- 14 510.57045 -2.6094877 0 762.48033 0.48031431
- 15 513.14798 -2.7150827 0 766.23717 0.48275229
- 16 515.78124 -2.3961811 0 770.50201 0.48526333
- 17 515.70265 -2.2982683 0 770.48215 0.48526617
- 18 515.7081 -2.1515983 0 770.63699 0.48530393
- 19 515.74906 -2.0581436 0 770.79182 0.48530977
- 20 515.70883 -1.8922577 0 770.89742 0.48527105
-Loop time of 0.284007 on 2 procs for 20 steps with 1000 atoms
-
-Performance: 30421.778 tau/day, 70.421 timesteps/s
-99.1% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.00022578 | 0.00022626 | 0.00022674 | 0.0 | 0.08
-Kspace | 0.18253 | 0.20503 | 0.22752 | 5.0 | 72.19
-Neigh | 0.05363 | 0.076239 | 0.098848 | 8.2 | 26.84
-Comm | 0.0014737 | 0.0016443 | 0.0018148 | 0.4 | 0.58
-Output | 0.000247 | 0.00032353 | 0.00040007 | 0.0 | 0.11
-Modify | 0.00029159 | 0.00029731 | 0.00030303 | 0.0 | 0.10
-Other | | 0.0002506 | | | 0.09
-
-Nlocal: 500 ave 516 max 484 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost: 456.5 ave 475 max 438 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs: 123908 ave 172139 max 75678 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 247817
-Ave neighs/atom = 247.817
-Neighbor list builds = 19
-Dangerous builds = 18
-Total wall time: 0:00:00
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.direct.8 b/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.direct.8
deleted file mode 100644
index e72ade73b5..0000000000
--- a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.direct.8
+++ /dev/null
@@ -1,105 +0,0 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
- using 1 OpenMP thread(s) per MPI task
-# Point dipoles in a 2d box
-
-units lj
-atom_style charge
-
-read_data data.hammersley_shphere
- orthogonal box = (-50.5 -50.5 -50.5) to (51.5 51.5 51.5)
- 2 by 2 by 2 MPI processor grid
- reading atoms ...
- 1000 atoms
-change_box all boundary f f f
-
-velocity all create 1.5 49893
-
-neighbor 1.0 bin
-neigh_modify delay 0
-
-fix 1 all nve
-
-# LAMMPS computes pairwise and long-range Coulombics
-
-#pair_style coul/long 3.0
-#pair_coeff * *
-#kspace_style pppm 1.0e-3
-
-# Scafacos computes entire long-range Coulombics
-# use dummy pair style to perform atom sorting
-
-pair_style zero 1.0
-pair_coeff * *
-
-#fix 2 all scafacos p3m tolerance field 0.001
-
-kspace_style scafacos direct 0.001
-
-timestep 0.005
-thermo 1
-run 20
-Setting up ScaFaCoS with solver direct ...
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2
- ghost atom cutoff = 2
- binsize = 1, bins = 102 102 102
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair zero, perpetual
- attributes: half, newton on
- pair build: half/bin/atomonly/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 4.164 | 4.26 | 4.546 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 1.5 -0.62417787 0 1.6235721 0.0015678854
- 1 18.780041 -10.770002 0 17.371889 0.016718957
- 2 65.289192 -11.084705 0 86.751149 0.060353634
- 3 121.92987 -7.0625759 0 175.64933 0.11404974
- 4 185.78164 -5.8777512 0 272.51604 0.17462195
- 5 286.36222 -4.382053 0 424.73173 0.26918926
- 6 481.42206 -4.3095567 0 717.1014 0.45274088
- 7 488.59167 -3.8685194 0 728.2861 0.45956866
- 8 497.85287 -3.0417966 0 742.99073 0.46838116
- 9 499.61615 -3.419003 0 745.2558 0.46983345
- 10 502.63684 -2.8360961 0 750.36521 0.47280809
- 11 504.4846 -2.7628105 0 753.20736 0.47462793
- 12 506.54485 -2.8460356 0 756.21142 0.47651441
- 13 508.27211 -2.730935 0 758.91482 0.47813752
- 14 510.57045 -2.6094877 0 762.48033 0.48031431
- 15 513.14798 -2.7150827 0 766.23717 0.48275229
- 16 515.78124 -2.3961811 0 770.50201 0.48526333
- 17 515.70265 -2.2982683 0 770.48215 0.48526617
- 18 515.7081 -2.1515983 0 770.63699 0.48530393
- 19 515.74906 -2.0581436 0 770.79182 0.48530977
- 20 515.70883 -1.8922577 0 770.89742 0.48527105
-Loop time of 0.0883947 on 8 procs for 20 steps with 1000 atoms
-
-Performance: 97743.448 tau/day, 226.258 timesteps/s
-99.2% CPU use with 8 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.0002284 | 0.00024167 | 0.00029922 | 0.0 | 0.27
-Kspace | 0.055725 | 0.063153 | 0.071883 | 2.4 | 71.44
-Neigh | 0.012251 | 0.021348 | 0.029026 | 4.3 | 24.15
-Comm | 0.0025573 | 0.0029825 | 0.0034359 | 0.5 | 3.37
-Output | 0.00034451 | 0.00044149 | 0.00057721 | 0.0 | 0.50
-Modify | 7.8917e-05 | 8.437e-05 | 8.9407e-05 | 0.0 | 0.10
-Other | | 0.0001439 | | | 0.16
-
-Nlocal: 125 ave 133 max 113 min
-Histogram: 2 0 0 0 0 1 1 0 2 2
-Nghost: 773.625 ave 788 max 764 min
-Histogram: 1 1 2 1 1 0 0 0 1 1
-Neighs: 30977.1 ave 50690 max 10447 min
-Histogram: 1 1 1 0 1 1 0 0 2 1
-
-Total # of neighbors = 247817
-Ave neighs/atom = 247.817
-Neighbor list builds = 19
-Dangerous builds = 18
-Total wall time: 0:00:00
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.fmm.2 b/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.fmm.2
deleted file mode 100644
index e8e614004d..0000000000
--- a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.fmm.2
+++ /dev/null
@@ -1,109 +0,0 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
- using 1 OpenMP thread(s) per MPI task
-# Point dipoles in a 2d box
-
-units lj
-atom_style charge
-
-read_data data.hammersley_shphere
- orthogonal box = (-50.5 -50.5 -50.5) to (51.5 51.5 51.5)
- 1 by 1 by 2 MPI processor grid
- reading atoms ...
- 1000 atoms
-change_box all boundary f f f
-
-velocity all create 1.5 49893
-
-neighbor 1.0 bin
-neigh_modify delay 0
-
-fix 1 all nve
-
-# LAMMPS computes pairwise and long-range Coulombics
-
-#pair_style coul/long 3.0
-#pair_coeff * *
-#kspace_style pppm 1.0e-3
-
-# Scafacos computes entire long-range Coulombics
-# use dummy pair style to perform atom sorting
-
-pair_style zero 1.0
-pair_coeff * *
-
-#fix 2 all scafacos p3m tolerance field 0.001
-
-kspace_style scafacos fmm 0.001
-kspace_modify scafacos tolerance energy_rel
-kspace_modify scafacos fmm_tuning 1
-ScaFaCoS setting fmm inhomogen tuning ...
-
-timestep 0.005
-thermo 1
-
-run 20
-Setting up ScaFaCoS with solver fmm ...
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2
- ghost atom cutoff = 2
- binsize = 1, bins = 102 102 102
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair zero, perpetual
- attributes: half, newton on
- pair build: half/bin/atomonly/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 6.48 | 6.861 | 7.243 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 1.5 -0.62417141 0 1.6235786 0.0015676581
- 1 18.780412 -10.770009 0 17.372438 0.016719188
- 2 65.294131 -11.084501 0 86.758754 0.06035827
- 3 121.92555 -7.0612033 0 175.64423 0.1140457
- 4 185.71165 -5.8781334 0 272.41077 0.17455524
- 5 286.28339 -4.3800108 0 424.61565 0.26911306
- 6 481.28097 -4.3052012 0 716.89433 0.45262045
- 7 487.26022 -3.8672741 0 726.29216 0.45830216
- 8 493.65478 -3.0242687 0 736.71742 0.46443761
- 9 495.66203 -3.4336343 0 739.31592 0.46613014
- 10 498.41831 -2.8837072 0 743.99613 0.46887706
- 11 499.20944 -2.7724783 0 745.29287 0.46966875
- 12 500.97345 -2.8281484 0 747.88057 0.47126462
- 13 507.46412 -2.7752775 0 757.65971 0.47728761
- 14 525.35729 -2.5749814 0 784.67292 0.49422171
- 15 563.9578 -2.9982381 0 842.09253 0.53043696
- 16 645.47602 -2.5519203 0 964.69389 0.60730795
- 17 647.09276 -2.2568468 0 967.41166 0.60891914
- 18 647.12596 -2.2791003 0 967.43915 0.60900309
- 19 647.24862 -2.2495226 0 967.65253 0.60908339
- 20 647.51175 -2.0239179 0 968.27244 0.60932598
-Loop time of 0.701186 on 2 procs for 20 steps with 1000 atoms
-
-Performance: 12321.981 tau/day, 28.523 timesteps/s
-99.7% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.00022388 | 0.00022912 | 0.00023437 | 0.0 | 0.03
-Kspace | 0.60189 | 0.62405 | 0.64621 | 2.8 | 89.00
-Neigh | 0.051681 | 0.073973 | 0.096265 | 8.2 | 10.55
-Comm | 0.0016983 | 0.0018919 | 0.0020854 | 0.4 | 0.27
-Output | 0.00034356 | 0.00044572 | 0.00054789 | 0.0 | 0.06
-Modify | 0.00031281 | 0.0003171 | 0.00032139 | 0.0 | 0.05
-Other | | 0.0002786 | | | 0.04
-
-Nlocal: 500 ave 509 max 491 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost: 455.5 ave 467 max 444 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs: 122171 ave 171834 max 72508 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 244342
-Ave neighs/atom = 244.342
-Neighbor list builds = 19
-Dangerous builds = 18
-Total wall time: 0:00:01
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.fmm.8 b/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.fmm.8
deleted file mode 100644
index 22d1140813..0000000000
--- a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.fmm.8
+++ /dev/null
@@ -1,109 +0,0 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
- using 1 OpenMP thread(s) per MPI task
-# Point dipoles in a 2d box
-
-units lj
-atom_style charge
-
-read_data data.hammersley_shphere
- orthogonal box = (-50.5 -50.5 -50.5) to (51.5 51.5 51.5)
- 2 by 2 by 2 MPI processor grid
- reading atoms ...
- 1000 atoms
-change_box all boundary f f f
-
-velocity all create 1.5 49893
-
-neighbor 1.0 bin
-neigh_modify delay 0
-
-fix 1 all nve
-
-# LAMMPS computes pairwise and long-range Coulombics
-
-#pair_style coul/long 3.0
-#pair_coeff * *
-#kspace_style pppm 1.0e-3
-
-# Scafacos computes entire long-range Coulombics
-# use dummy pair style to perform atom sorting
-
-pair_style zero 1.0
-pair_coeff * *
-
-#fix 2 all scafacos p3m tolerance field 0.001
-
-kspace_style scafacos fmm 0.001
-kspace_modify scafacos tolerance energy_rel
-kspace_modify scafacos fmm_tuning 1
-ScaFaCoS setting fmm inhomogen tuning ...
-
-timestep 0.005
-thermo 1
-
-run 20
-Setting up ScaFaCoS with solver fmm ...
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2
- ghost atom cutoff = 2
- binsize = 1, bins = 102 102 102
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair zero, perpetual
- attributes: half, newton on
- pair build: half/bin/atomonly/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 4.164 | 4.26 | 4.546 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 1.5 -0.62417141 0 1.6235786 0.0015676581
- 1 18.780412 -10.770009 0 17.372438 0.016719188
- 2 65.294131 -11.084501 0 86.758754 0.06035827
- 3 121.92555 -7.0612033 0 175.64423 0.1140457
- 4 185.71165 -5.8781334 0 272.41077 0.17455524
- 5 286.28339 -4.3800108 0 424.61565 0.26911306
- 6 481.28097 -4.3052012 0 716.89433 0.45262045
- 7 487.26022 -3.8672741 0 726.29216 0.45830216
- 8 493.65478 -3.0242687 0 736.71742 0.46443761
- 9 495.66203 -3.4336343 0 739.31592 0.46613014
- 10 498.41831 -2.8837072 0 743.99613 0.46887706
- 11 499.20944 -2.7724783 0 745.29287 0.46966875
- 12 500.97345 -2.8281484 0 747.88057 0.47126462
- 13 507.46412 -2.7752775 0 757.65971 0.47728761
- 14 525.35729 -2.5749814 0 784.67292 0.49422171
- 15 563.9578 -2.9982381 0 842.09253 0.53043696
- 16 645.47602 -2.5519203 0 964.69389 0.60730795
- 17 647.09276 -2.2568468 0 967.41166 0.60891914
- 18 647.12596 -2.2791003 0 967.43915 0.60900309
- 19 647.24862 -2.2495226 0 967.65253 0.60908339
- 20 647.51175 -2.0239179 0 968.27244 0.60932598
-Loop time of 0.569395 on 8 procs for 20 steps with 1000 atoms
-
-Performance: 15174.000 tau/day, 35.125 timesteps/s
-99.3% CPU use with 8 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.00021982 | 0.00023353 | 0.0002408 | 0.0 | 0.04
-Kspace | 0.53679 | 0.54466 | 0.55292 | 0.8 | 95.66
-Neigh | 0.011844 | 0.02033 | 0.028357 | 4.2 | 3.57
-Comm | 0.0028894 | 0.0031579 | 0.0034704 | 0.4 | 0.55
-Output | 0.0005579 | 0.00067073 | 0.0008719 | 0.0 | 0.12
-Modify | 0.0001018 | 0.00011405 | 0.00012612 | 0.0 | 0.02
-Other | | 0.0002268 | | | 0.04
-
-Nlocal: 125 ave 137 max 111 min
-Histogram: 1 1 0 0 0 2 2 1 0 1
-Nghost: 768.875 ave 788 max 761 min
-Histogram: 4 0 2 0 0 0 1 0 0 1
-Neighs: 30542.8 ave 48077 max 10011 min
-Histogram: 1 1 1 0 1 1 0 0 0 3
-
-Total # of neighbors = 244342
-Ave neighs/atom = 244.342
-Neighbor list builds = 19
-Dangerous builds = 18
-Total wall time: 0:00:01
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.p2nfft.2 b/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.p2nfft.2
deleted file mode 100644
index bd7e7fee1f..0000000000
--- a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.p2nfft.2
+++ /dev/null
@@ -1,107 +0,0 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
- using 1 OpenMP thread(s) per MPI task
-# Point dipoles in a 2d box
-
-units lj
-atom_style charge
-
-read_data data.hammersley_shphere
- orthogonal box = (-50.5 -50.5 -50.5) to (51.5 51.5 51.5)
- 1 by 1 by 2 MPI processor grid
- reading atoms ...
- 1000 atoms
-change_box all boundary f f f
-
-velocity all create 1.5 49893
-
-neighbor 1.0 bin
-neigh_modify delay 0
-
-fix 1 all nve
-
-# LAMMPS computes pairwise and long-range Coulombics
-
-#pair_style coul/long 3.0
-#pair_coeff * *
-#kspace_style pppm 1.0e-3
-
-# Scafacos computes entire long-range Coulombics
-# use dummy pair style to perform atom sorting
-
-pair_style zero 1.0
-pair_coeff * *
-
-#fix 2 all scafacos p3m tolerance field 0.001
-
-kspace_style scafacos p2nfft 0.001
-kspace_modify scafacos tolerance potential
-
-timestep 0.005
-thermo 1
-
-run 20
-Setting up ScaFaCoS with solver p2nfft ...
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2
- ghost atom cutoff = 2
- binsize = 1, bins = 102 102 102
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair zero, perpetual
- attributes: half, newton on
- pair build: half/bin/atomonly/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 6.48 | 6.861 | 7.243 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 1.5 -0.62417787 0 1.6235721 0.0015678854
- 1 18.780041 -10.770002 0 17.371889 0.016718957
- 2 65.289192 -11.084705 0 86.751149 0.060353634
- 3 121.92987 -7.0625759 0 175.64933 0.11404974
- 4 185.78164 -5.8777511 0 272.51603 0.17462194
- 5 286.36221 -4.3820531 0 424.73172 0.26918925
- 6 481.42203 -4.3095567 0 717.10136 0.45274086
- 7 488.59165 -3.8685193 0 728.28607 0.45956865
- 8 497.85288 -3.0417938 0 742.99075 0.46838117
- 9 499.61619 -3.4190063 0 745.25585 0.46983349
- 10 502.63691 -2.8360951 0 750.36531 0.47280815
- 11 504.4847 -2.7628089 0 753.20751 0.47462802
- 12 506.54494 -2.8460319 0 756.21157 0.4765145
- 13 508.2722 -2.7309328 0 758.91497 0.47813761
- 14 510.57053 -2.6094792 0 762.48045 0.48031438
- 15 513.14804 -2.7150819 0 766.23726 0.48275234
- 16 515.78127 -2.3961749 0 770.50206 0.48526336
- 17 515.70267 -2.2982581 0 770.48219 0.48526619
- 18 515.70813 -2.1516075 0 770.63702 0.48530395
- 19 515.74908 -2.0581483 0 770.79185 0.48530979
- 20 515.70881 -1.892235 0 770.89742 0.48527104
-Loop time of 0.701267 on 2 procs for 20 steps with 1000 atoms
-
-Performance: 12320.557 tau/day, 28.520 timesteps/s
-99.6% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.0002265 | 0.00022769 | 0.00022888 | 0.0 | 0.03
-Kspace | 0.60195 | 0.62374 | 0.64554 | 2.8 | 88.95
-Neigh | 0.05268 | 0.074592 | 0.096504 | 8.0 | 10.64
-Comm | 0.0015199 | 0.0016934 | 0.0018668 | 0.4 | 0.24
-Output | 0.00031519 | 0.00041544 | 0.0005157 | 0.0 | 0.06
-Modify | 0.00029492 | 0.00030565 | 0.00031638 | 0.0 | 0.04
-Other | | 0.000288 | | | 0.04
-
-Nlocal: 500 ave 516 max 484 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost: 456.5 ave 475 max 438 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs: 123908 ave 172139 max 75678 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 247817
-Ave neighs/atom = 247.817
-Neighbor list builds = 19
-Dangerous builds = 18
-Total wall time: 0:00:00
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.p2nfft.4 b/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.p2nfft.4
deleted file mode 100644
index 8a7e591f9a..0000000000
--- a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.p2nfft.4
+++ /dev/null
@@ -1,107 +0,0 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
- using 1 OpenMP thread(s) per MPI task
-# Point dipoles in a 2d box
-
-units lj
-atom_style charge
-
-read_data data.hammersley_shphere
- orthogonal box = (-50.5 -50.5 -50.5) to (51.5 51.5 51.5)
- 1 by 2 by 2 MPI processor grid
- reading atoms ...
- 1000 atoms
-change_box all boundary f f f
-
-velocity all create 1.5 49893
-
-neighbor 1.0 bin
-neigh_modify delay 0
-
-fix 1 all nve
-
-# LAMMPS computes pairwise and long-range Coulombics
-
-#pair_style coul/long 3.0
-#pair_coeff * *
-#kspace_style pppm 1.0e-3
-
-# Scafacos computes entire long-range Coulombics
-# use dummy pair style to perform atom sorting
-
-pair_style zero 1.0
-pair_coeff * *
-
-#fix 2 all scafacos p3m tolerance field 0.001
-
-kspace_style scafacos p2nfft 0.001
-kspace_modify scafacos tolerance potential
-
-timestep 0.005
-thermo 1
-
-run 20
-Setting up ScaFaCoS with solver p2nfft ...
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2
- ghost atom cutoff = 2
- binsize = 1, bins = 102 102 102
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair zero, perpetual
- attributes: half, newton on
- pair build: half/bin/atomonly/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 4.837 | 5.123 | 5.6 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 1.5 -0.62417787 0 1.6235721 0.0015678854
- 1 18.780041 -10.770002 0 17.371889 0.016718957
- 2 65.289192 -11.084705 0 86.751149 0.060353634
- 3 121.92987 -7.0625759 0 175.64933 0.11404974
- 4 185.78164 -5.8777511 0 272.51603 0.17462194
- 5 286.36221 -4.3820531 0 424.73172 0.26918925
- 6 481.42203 -4.3095567 0 717.10136 0.45274086
- 7 488.59165 -3.8685193 0 728.28607 0.45956865
- 8 497.85288 -3.0417938 0 742.99075 0.46838117
- 9 499.61619 -3.4190063 0 745.25585 0.46983349
- 10 502.63691 -2.8360951 0 750.36531 0.47280815
- 11 504.4847 -2.7628089 0 753.20751 0.47462802
- 12 506.54494 -2.8460319 0 756.21157 0.4765145
- 13 508.2722 -2.7309328 0 758.91497 0.47813761
- 14 510.57053 -2.6094792 0 762.48045 0.48031438
- 15 513.14804 -2.7150819 0 766.23726 0.48275234
- 16 515.78127 -2.3961749 0 770.50206 0.48526336
- 17 515.70267 -2.2982581 0 770.48219 0.48526619
- 18 515.70813 -2.1516075 0 770.63702 0.48530395
- 19 515.74908 -2.0581483 0 770.79185 0.48530979
- 20 515.70881 -1.892235 0 770.89742 0.48527104
-Loop time of 0.427495 on 4 procs for 20 steps with 1000 atoms
-
-Performance: 20210.785 tau/day, 46.784 timesteps/s
-99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.0002327 | 0.00023341 | 0.00023437 | 0.0 | 0.05
-Kspace | 0.36897 | 0.38411 | 0.39988 | 1.9 | 89.85
-Neigh | 0.023831 | 0.039796 | 0.055124 | 6.1 | 9.31
-Comm | 0.0022776 | 0.0025444 | 0.0028152 | 0.4 | 0.60
-Output | 0.00033784 | 0.0004344 | 0.00057077 | 0.0 | 0.10
-Modify | 0.00016117 | 0.00016713 | 0.00017095 | 0.0 | 0.04
-Other | | 0.0002093 | | | 0.05
-
-Nlocal: 250 ave 259 max 238 min
-Histogram: 1 0 0 1 0 0 0 0 0 2
-Nghost: 672.25 ave 683 max 663 min
-Histogram: 2 0 0 0 0 0 0 0 1 1
-Neighs: 61954.2 ave 97157 max 25016 min
-Histogram: 1 0 0 1 0 0 1 0 0 1
-
-Total # of neighbors = 247817
-Ave neighs/atom = 247.817
-Neighbor list builds = 19
-Dangerous builds = 18
-Total wall time: 0:00:00
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.p2nfft.8 b/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.p2nfft.8
deleted file mode 100644
index 13922c09ac..0000000000
--- a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.p2nfft.8
+++ /dev/null
@@ -1,107 +0,0 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
- using 1 OpenMP thread(s) per MPI task
-# Point dipoles in a 2d box
-
-units lj
-atom_style charge
-
-read_data data.hammersley_shphere
- orthogonal box = (-50.5 -50.5 -50.5) to (51.5 51.5 51.5)
- 2 by 2 by 2 MPI processor grid
- reading atoms ...
- 1000 atoms
-change_box all boundary f f f
-
-velocity all create 1.5 49893
-
-neighbor 1.0 bin
-neigh_modify delay 0
-
-fix 1 all nve
-
-# LAMMPS computes pairwise and long-range Coulombics
-
-#pair_style coul/long 3.0
-#pair_coeff * *
-#kspace_style pppm 1.0e-3
-
-# Scafacos computes entire long-range Coulombics
-# use dummy pair style to perform atom sorting
-
-pair_style zero 1.0
-pair_coeff * *
-
-#fix 2 all scafacos p3m tolerance field 0.001
-
-kspace_style scafacos p2nfft 0.001
-kspace_modify scafacos tolerance potential
-
-timestep 0.005
-thermo 1
-
-run 20
-Setting up ScaFaCoS with solver p2nfft ...
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2
- ghost atom cutoff = 2
- binsize = 1, bins = 102 102 102
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair zero, perpetual
- attributes: half, newton on
- pair build: half/bin/atomonly/newton
- stencil: half/bin/3d/newton
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 4.164 | 4.26 | 4.546 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 1.5 -0.62417787 0 1.6235721 0.0015678854
- 1 18.780041 -10.770002 0 17.371889 0.016718957
- 2 65.289192 -11.084705 0 86.751149 0.060353634
- 3 121.92987 -7.0625759 0 175.64933 0.11404974
- 4 185.78164 -5.8777511 0 272.51603 0.17462194
- 5 286.36221 -4.3820531 0 424.73172 0.26918925
- 6 481.42203 -4.3095567 0 717.10136 0.45274086
- 7 488.59165 -3.8685193 0 728.28607 0.45956865
- 8 497.85288 -3.0417938 0 742.99075 0.46838117
- 9 499.61619 -3.4190063 0 745.25585 0.46983349
- 10 502.63691 -2.8360951 0 750.36531 0.47280815
- 11 504.4847 -2.7628089 0 753.20751 0.47462802
- 12 506.54494 -2.8460319 0 756.21157 0.4765145
- 13 508.2722 -2.7309328 0 758.91497 0.47813761
- 14 510.57053 -2.6094792 0 762.48045 0.48031438
- 15 513.14804 -2.7150819 0 766.23726 0.48275234
- 16 515.78127 -2.3961749 0 770.50206 0.48526336
- 17 515.70267 -2.2982581 0 770.48219 0.48526619
- 18 515.70813 -2.1516075 0 770.63702 0.48530395
- 19 515.74908 -2.0581483 0 770.79185 0.48530979
- 20 515.70881 -1.892235 0 770.89742 0.48527104
-Loop time of 0.242145 on 8 procs for 20 steps with 1000 atoms
-
-Performance: 35681.038 tau/day, 82.595 timesteps/s
-99.2% CPU use with 8 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.0002315 | 0.00023672 | 0.00024652 | 0.0 | 0.10
-Kspace | 0.20915 | 0.21666 | 0.22564 | 1.3 | 89.48
-Neigh | 0.012218 | 0.021341 | 0.029026 | 4.3 | 8.81
-Comm | 0.0028954 | 0.0031248 | 0.0033553 | 0.3 | 1.29
-Output | 0.00039291 | 0.00049406 | 0.00066066 | 0.0 | 0.20
-Modify | 8.7976e-05 | 9.2953e-05 | 9.7752e-05 | 0.0 | 0.04
-Other | | 0.0001938 | | | 0.08
-
-Nlocal: 125 ave 133 max 113 min
-Histogram: 2 0 0 0 0 1 1 0 2 2
-Nghost: 773.625 ave 788 max 764 min
-Histogram: 1 1 2 1 1 0 0 0 1 1
-Neighs: 30977.1 ave 50690 max 10447 min
-Histogram: 1 1 1 0 1 1 0 0 2 1
-
-Total # of neighbors = 247817
-Ave neighs/atom = 247.817
-Neighbor list builds = 19
-Dangerous builds = 18
-Total wall time: 0:00:00
diff --git a/examples/USER/scafacos/log.27Nov18.scafacos.cw.ewald.g++.1 b/examples/USER/scafacos/log.27Nov18.scafacos.cw.ewald.g++.1
new file mode 100644
index 0000000000..e0b10de95e
--- /dev/null
+++ b/examples/USER/scafacos/log.27Nov18.scafacos.cw.ewald.g++.1
@@ -0,0 +1,92 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+
+units lj
+atom_style charge
+
+read_data data.cloud_wall
+ orthogonal box = (0 0 0) to (10 10 10)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 300 atoms
+
+velocity all set 0.0 0.0 0.0 mom no
+
+pair_style zero 1.0
+pair_coeff * *
+
+neighbor 1.0 bin
+neigh_modify delay 0
+
+fix 1 all nve
+kspace_style scafacos ewald 0.001
+kspace_modify scafacos tolerance field
+
+timestep 0.005
+
+thermo_style custom step atoms cpu temp pe ke etotal ecoul press
+
+run_style verlet
+
+#dump simple all custom 1000 id x y z vx vy vz
+#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass
+#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass
+#dump_modify dmpvtk pad 7
+
+thermo 10
+run 100
+Setting up ScaFaCoS with solver ewald ...
+WARNING: Virial computation for Ewald not available (src/USER-SCAFACOS/scafacos.cpp:107)
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 2
+ ghost atom cutoff = 2
+ binsize = 1, bins = 10 10 10
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair zero, perpetual
+ attributes: half, newton on
+ pair build: half/bin/atomonly/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.34 | 3.34 | 3.34 Mbytes
+Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press
+ 0 300 0 0 0.49647271 0 0.49647271 0 0
+ 10 300 0.13361073 0.015454603 0.47336798 0.023104631 0.49647261 0 0.0046209262
+ 20 300 0.26624846 0.062286838 0.40335451 0.093118823 0.49647334 0 0.018623765
+ 30 300 0.39882493 0.14309258 0.2825546 0.21392341 0.49647801 0 0.042784682
+ 40 300 0.53216863 0.52823732 0.08958779 0.78971479 0.87930258 0 0.15794296
+ 50 300 0.66626191 1.1912156 -0.082808834 1.7808674 1.6980585 0 0.35617347
+ 60 300 0.80045819 1.3877079 -0.37658402 2.0746234 1.6980393 0 0.41492467
+ 70 300 0.93514919 1.7017671 -0.84569366 2.5441418 1.6984482 0 0.50882837
+ 80 300 1.0722892 15.128456 -3.370646 22.617042 19.246396 0 4.5234083
+ 90 300 1.2106726 41.994547 -2.2024419 62.781847 60.579406 0 12.556369
+ 100 300 1.3514247 41.352114 -0.92449496 61.821411 60.896916 0 12.364282
+Loop time of 1.35144 on 1 procs for 100 steps with 300 atoms
+
+Performance: 31966.000 tau/day, 73.995 timesteps/s
+99.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00
+Kspace | 1.3486 | 1.3486 | 1.3486 | 0.0 | 99.79
+Neigh | 0.0019956 | 0.0019956 | 0.0019956 | 0.0 | 0.15
+Comm | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.02
+Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01
+Modify | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02
+Other | | 0.000195 | | | 0.01
+
+Nlocal: 300 ave 300 max 300 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 374 ave 374 max 374 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 2465 ave 2465 max 2465 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 2465
+Ave neighs/atom = 8.21667
+Neighbor list builds = 15
+Dangerous builds = 0
+Total wall time: 0:00:01
diff --git a/examples/USER/scafacos/log.27Nov18.scafacos.cw.ewald.g++.4 b/examples/USER/scafacos/log.27Nov18.scafacos.cw.ewald.g++.4
new file mode 100644
index 0000000000..f881ed003a
--- /dev/null
+++ b/examples/USER/scafacos/log.27Nov18.scafacos.cw.ewald.g++.4
@@ -0,0 +1,92 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+
+units lj
+atom_style charge
+
+read_data data.cloud_wall
+ orthogonal box = (0 0 0) to (10 10 10)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 300 atoms
+
+velocity all set 0.0 0.0 0.0 mom no
+
+pair_style zero 1.0
+pair_coeff * *
+
+neighbor 1.0 bin
+neigh_modify delay 0
+
+fix 1 all nve
+kspace_style scafacos ewald 0.001
+kspace_modify scafacos tolerance field
+
+timestep 0.005
+
+thermo_style custom step atoms cpu temp pe ke etotal ecoul press
+
+run_style verlet
+
+#dump simple all custom 1000 id x y z vx vy vz
+#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass
+#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass
+#dump_modify dmpvtk pad 7
+
+thermo 10
+run 100
+Setting up ScaFaCoS with solver ewald ...
+WARNING: Virial computation for Ewald not available (src/USER-SCAFACOS/scafacos.cpp:107)
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 2
+ ghost atom cutoff = 2
+ binsize = 1, bins = 10 10 10
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair zero, perpetual
+ attributes: half, newton on
+ pair build: half/bin/atomonly/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.333 | 3.333 | 3.333 Mbytes
+Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press
+ 0 300 0 0 0.49647271 0 0.49647271 0 0
+ 10 300 0.04107213 0.015454603 0.47336798 0.023104631 0.49647261 0 0.0046209262
+ 20 300 0.083310604 0.062286838 0.40335451 0.093118823 0.49647334 0 0.018623765
+ 30 300 0.12387085 0.14309258 0.2825546 0.21392341 0.49647801 0 0.042784682
+ 40 300 0.1672492 0.52823732 0.08958779 0.78971479 0.87930258 0 0.15794296
+ 50 300 0.21049809 1.1912156 -0.082808834 1.7808674 1.6980585 0 0.35617347
+ 60 300 0.25216699 1.3877079 -0.37658402 2.0746234 1.6980393 0 0.41492467
+ 70 300 0.29355645 1.7017671 -0.84569366 2.5441418 1.6984482 0 0.50882837
+ 80 300 0.33713698 15.128456 -3.370646 22.617042 19.246396 0 4.5234083
+ 90 300 0.38109112 41.994547 -2.2024419 62.781847 60.579406 0 12.556369
+ 100 300 0.4267664 41.352114 -0.92449496 61.821411 60.896916 0 12.364282
+Loop time of 0.426857 on 4 procs for 100 steps with 300 atoms
+
+Performance: 101204.784 tau/day, 234.270 timesteps/s
+97.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 1.6689e-05 | 1.8835e-05 | 2.2173e-05 | 0.0 | 0.00
+Kspace | 0.42368 | 0.42384 | 0.42405 | 0.0 | 99.29
+Neigh | 0.00040579 | 0.00056726 | 0.00075126 | 0.0 | 0.13
+Comm | 0.0010395 | 0.0010909 | 0.001189 | 0.2 | 0.26
+Output | 0.00015545 | 0.00034326 | 0.00090313 | 0.0 | 0.08
+Modify | 9.8705e-05 | 0.00010544 | 0.00011539 | 0.0 | 0.02
+Other | | 0.0008868 | | | 0.21
+
+Nlocal: 75 ave 81 max 70 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+Nghost: 282.5 ave 290 max 274 min
+Histogram: 1 0 0 1 0 0 0 0 1 1
+Neighs: 616.25 ave 983 max 283 min
+Histogram: 1 1 0 0 0 0 0 1 0 1
+
+Total # of neighbors = 2465
+Ave neighs/atom = 8.21667
+Neighbor list builds = 15
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.1 b/examples/USER/scafacos/log.27Nov18.scafacos.cw.fmm.g++.1
similarity index 51%
rename from examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.1
rename to examples/USER/scafacos/log.27Nov18.scafacos.cw.fmm.g++.1
index 714ce85a5f..da0c698187 100644
--- a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.fmm.1
+++ b/examples/USER/scafacos/log.27Nov18.scafacos.cw.fmm.g++.1
@@ -1,5 +1,4 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
units lj
atom_style charge
@@ -59,41 +58,41 @@ Neighbor list info ...
Per MPI rank memory allocation (min/avg/max) = 3.34 | 3.34 | 3.34 Mbytes
Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press
0 300 0 0 0.49646402 0 0.49646402 0 0.016548801
- 10 300 0.063865185 0.015455559 0.47335833 0.02310606 0.49646439 0 0.020399823
- 20 300 0.12760854 0.06229069 0.40334177 0.093124582 0.49646635 0 0.032069642
- 30 300 0.19143319 0.14310163 0.28254277 0.21393694 0.49647971 0 0.05220548
- 40 300 0.25553131 0.52929788 0.089669015 0.79130033 0.88096934 0 0.16124903
- 50 300 0.31961966 1.1963022 -0.082792461 1.7884718 1.7056794 0 0.35493462
- 60 300 0.38388991 1.3928167 -0.37659239 2.082261 1.7056686 0 0.40389911
- 70 300 0.44797421 1.7069009 -0.84571914 2.5518169 1.7060978 0 0.48217274
- 80 300 0.50961447 15.358343 -3.368063 22.960722 19.592659 0 4.4798757
- 90 300 0.57181501 42.280432 -2.1623864 63.209247 61.04686 0 12.56977
- 100 300 0.63501096 41.48079 -0.89904529 62.013782 61.114736 0 12.372788
-Loop time of 0.635022 on 1 procs for 100 steps with 300 atoms
+ 10 300 0.025602102 0.015455672 0.47336221 0.023106229 0.49646844 0 0.020399986
+ 20 300 0.051156282 0.062291145 0.40334518 0.093125262 0.49647044 0 0.032069892
+ 30 300 0.076699495 0.14310262 0.28254543 0.21393842 0.49648385 0 0.052205865
+ 40 300 0.10232902 0.52932294 0.089676201 0.79133779 0.88101399 0 0.16125676
+ 50 300 0.12800455 1.1962334 -0.082794531 1.788369 1.7055744 0 0.35491397
+ 60 300 0.1537931 1.3927481 -0.37659486 2.0821585 1.7055636 0 0.40387853
+ 70 300 0.17947531 1.7068337 -0.84572368 2.5517165 1.7059928 0 0.4821525
+ 80 300 0.20517826 15.509932 -3.369527 23.187348 19.817821 0 4.5251521
+ 90 300 0.23049045 42.26862 -2.0785273 63.191586 61.113059 0 12.569033
+ 100 300 0.25625205 41.459415 -0.88546313 61.981825 61.096362 0 12.36685
+Loop time of 0.256263 on 1 procs for 100 steps with 300 atoms
-Performance: 68029.122 tau/day, 157.475 timesteps/s
-99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 168576.488 tau/day, 390.223 timesteps/s
+99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01
-Kspace | 0.62877 | 0.62877 | 0.62877 | 0.0 | 99.01
-Neigh | 0.0035319 | 0.0035319 | 0.0035319 | 0.0 | 0.56
-Comm | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.16
-Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02
-Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.16
-Other | | 0.0004218 | | | 0.07
+Pair | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.01
+Kspace | 0.25335 | 0.25335 | 0.25335 | 0.0 | 98.86
+Neigh | 0.0020251 | 0.0020251 | 0.0020251 | 0.0 | 0.79
+Comm | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.11
+Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.06
+Modify | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.09
+Other | | 0.0002046 | | | 0.08
Nlocal: 300 ave 300 max 300 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 374 ave 374 max 374 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 2459 ave 2459 max 2459 min
+Neighs: 2461 ave 2461 max 2461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Total # of neighbors = 2459
-Ave neighs/atom = 8.19667
+Total # of neighbors = 2461
+Ave neighs/atom = 8.20333
Neighbor list builds = 15
Dangerous builds = 0
Total wall time: 0:00:00
diff --git a/examples/USER/scafacos/log.27Nov18.scafacos.cw.fmm.g++.4 b/examples/USER/scafacos/log.27Nov18.scafacos.cw.fmm.g++.4
new file mode 100644
index 0000000000..30fa988863
--- /dev/null
+++ b/examples/USER/scafacos/log.27Nov18.scafacos.cw.fmm.g++.4
@@ -0,0 +1,98 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+units lj
+atom_style charge
+
+read_data data.cloud_wall
+ orthogonal box = (0 0 0) to (10 10 10)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 300 atoms
+
+velocity all set 0.0 0.0 0.0 mom no
+
+pair_style zero 1.0
+pair_coeff * *
+
+neighbor 1.0 bin
+neigh_modify delay 0
+
+fix 1 all nve
+
+
+#pair_style coul/long 3.0
+#pair_coeff * *
+#kspace_style pppm 1.0e-3
+
+kspace_style scafacos fmm 1.0e-3
+kspace_modify scafacos tolerance energy_rel
+kspace_modify scafacos fmm_tuning 1
+ScaFaCoS setting fmm inhomogen tuning ...
+
+timestep 0.005
+
+thermo_style custom step atoms cpu temp pe ke etotal ecoul press
+
+run_style verlet
+
+#dump simple all custom 1000 id x y z vx vy vz
+#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass
+#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass
+#dump_modify dmpvtk pad 7
+
+thermo 10
+run 100
+Setting up ScaFaCoS with solver fmm ...
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 2
+ ghost atom cutoff = 2
+ binsize = 1, bins = 10 10 10
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair zero, perpetual
+ attributes: half, newton on
+ pair build: half/bin/atomonly/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.333 | 3.333 | 3.333 Mbytes
+Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press
+ 0 300 0 0 0.49646402 0 0.49646402 0 0.016548801
+ 10 300 0.01548481 0.015455672 0.47336221 0.023106229 0.49646844 0 0.020399986
+ 20 300 0.031042576 0.062291145 0.40334518 0.093125262 0.49647044 0 0.032069892
+ 30 300 0.044115782 0.14310262 0.28254543 0.21393842 0.49648385 0 0.052205865
+ 40 300 0.059348583 0.52932294 0.089676201 0.79133779 0.88101399 0 0.16125676
+ 50 300 0.071757555 1.1962334 -0.082794531 1.788369 1.7055744 0 0.35491397
+ 60 300 0.088143587 1.3927481 -0.37659486 2.0821585 1.7055636 0 0.40387853
+ 70 300 0.099860907 1.7068337 -0.84572368 2.5517165 1.7059928 0 0.4821525
+ 80 300 0.11159992 15.509932 -3.369527 23.187348 19.817821 0 4.5251521
+ 90 300 0.12841201 42.26862 -2.0785273 63.191586 61.113059 0 12.569033
+ 100 300 0.14122367 41.459415 -0.88546313 61.981825 61.096362 0 12.36685
+Loop time of 0.141343 on 4 procs for 100 steps with 300 atoms
+
+Performance: 305639.349 tau/day, 707.498 timesteps/s
+94.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 2.5988e-05 | 2.9087e-05 | 3.2663e-05 | 0.0 | 0.02
+Kspace | 0.13587 | 0.13743 | 0.13808 | 0.2 | 97.23
+Neigh | 0.00041199 | 0.00057679 | 0.00076771 | 0.0 | 0.41
+Comm | 0.001039 | 0.0015332 | 0.0029936 | 2.2 | 1.08
+Output | 0.00017786 | 0.00044322 | 0.0012352 | 0.0 | 0.31
+Modify | 0.00017333 | 0.00018805 | 0.00020623 | 0.0 | 0.13
+Other | | 0.001146 | | | 0.81
+
+Nlocal: 75 ave 80 max 71 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+Nghost: 282.5 ave 290 max 275 min
+Histogram: 1 0 1 0 0 0 0 0 1 1
+Neighs: 615.25 ave 970 max 292 min
+Histogram: 1 1 0 0 0 0 0 1 0 1
+
+Total # of neighbors = 2461
+Ave neighs/atom = 8.20333
+Neighbor list builds = 15
+Dangerous builds = 0
+Total wall time: 0:00:01
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.1 b/examples/USER/scafacos/log.27Nov18.scafacos.cw.p2nfft.g++.1
similarity index 64%
rename from examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.1
rename to examples/USER/scafacos/log.27Nov18.scafacos.cw.p2nfft.g++.1
index f47f24edee..10c2fa166b 100644
--- a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.1
+++ b/examples/USER/scafacos/log.27Nov18.scafacos.cw.p2nfft.g++.1
@@ -1,5 +1,4 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
units lj
@@ -52,31 +51,31 @@ Neighbor list info ...
Per MPI rank memory allocation (min/avg/max) = 3.34 | 3.34 | 3.34 Mbytes
Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press
0 300 0 0 0.49683273 0 0.49683273 0 0.016561091
- 10 300 0.071435928 0.015479312 0.47369009 0.023141571 0.49683166 0 0.020417984
- 20 300 0.14302707 0.062386358 0.40356181 0.093267605 0.49682941 0 0.032105581
- 30 300 0.21480989 0.14331637 0.2825636 0.21425798 0.49682157 0 0.052270382
- 40 300 0.28638172 0.53041843 0.089505208 0.79297556 0.88248077 0 0.16157862
- 50 300 0.35810781 1.1948397 -0.083317439 1.7862853 1.7029679 0 0.35447982
- 60 300 0.42993116 1.3915614 -0.37745551 2.0803842 1.7029287 0 0.40349499
- 70 300 0.50181961 1.7061978 -0.84746071 2.5507657 1.703305 0 0.48190445
- 80 300 0.57404566 20.692093 -3.32971 30.93468 27.60497 0 6.0759456
- 90 300 0.64724708 48.999403 -2.1632167 73.254107 71.090891 0 14.578714
- 100 300 0.72128963 51.199785 -0.81127924 76.543678 75.732399 0 15.281693
-Loop time of 0.721302 on 1 procs for 100 steps with 300 atoms
+ 10 300 0.028267145 0.015479312 0.47369009 0.023141571 0.49683166 0 0.020417984
+ 20 300 0.056742668 0.062386358 0.40356181 0.093267605 0.49682941 0 0.032105581
+ 30 300 0.085426331 0.14331637 0.2825636 0.21425798 0.49682157 0 0.052270382
+ 40 300 0.11415625 0.53041843 0.089505208 0.79297556 0.88248077 0 0.16157862
+ 50 300 0.14363861 1.1948397 -0.083317439 1.7862853 1.7029679 0 0.35447982
+ 60 300 0.17313194 1.3915614 -0.37745551 2.0803842 1.7029287 0 0.40349499
+ 70 300 0.20299363 1.7061978 -0.84746071 2.5507657 1.703305 0 0.48190445
+ 80 300 0.23256087 20.692093 -3.32971 30.93468 27.60497 0 6.0759456
+ 90 300 0.26286936 48.999403 -2.1632167 73.254107 71.090891 0 14.578714
+ 100 300 0.29372239 51.199785 -0.81127924 76.543678 75.732399 0 15.281693
+Loop time of 0.293738 on 1 procs for 100 steps with 300 atoms
-Performance: 59891.733 tau/day, 138.638 timesteps/s
-100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 147070.013 tau/day, 340.440 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01
-Kspace | 0.71502 | 0.71502 | 0.71502 | 0.0 | 99.13
-Neigh | 0.0035415 | 0.0035415 | 0.0035415 | 0.0 | 0.49
-Comm | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.14
-Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02
-Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.14
-Other | | 0.0004385 | | | 0.06
+Pair | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01
+Kspace | 0.29081 | 0.29081 | 0.29081 | 0.0 | 99.00
+Neigh | 0.0019989 | 0.0019989 | 0.0019989 | 0.0 | 0.68
+Comm | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.11
+Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.06
+Modify | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.07
+Other | | 0.0001831 | | | 0.06
Nlocal: 300 ave 300 max 300 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.4 b/examples/USER/scafacos/log.27Nov18.scafacos.cw.p2nfft.g++.4
similarity index 64%
rename from examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.4
rename to examples/USER/scafacos/log.27Nov18.scafacos.cw.p2nfft.g++.4
index d5a07e0324..aa828ed159 100644
--- a/examples/USER/scafacos/log.08Aug18.scafacos.cw.g++.p2nfft.4
+++ b/examples/USER/scafacos/log.27Nov18.scafacos.cw.p2nfft.g++.4
@@ -1,5 +1,4 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
units lj
@@ -52,31 +51,31 @@ Neighbor list info ...
Per MPI rank memory allocation (min/avg/max) = 3.333 | 3.333 | 3.333 Mbytes
Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press
0 300 0 0 0.49683273 0 0.49683273 0 0.016561091
- 10 300 0.02743125 0.015479312 0.47369009 0.023141571 0.49683166 0 0.020417984
- 20 300 0.05494833 0.062386358 0.40356181 0.093267605 0.49682941 0 0.032105581
- 30 300 0.082517862 0.14331637 0.2825636 0.21425798 0.49682157 0 0.052270382
- 40 300 0.11015558 0.53041843 0.089505208 0.79297556 0.88248077 0 0.16157862
- 50 300 0.13790298 1.1948397 -0.083317439 1.7862853 1.7029679 0 0.35447982
- 60 300 0.1660006 1.3915614 -0.37745551 2.0803842 1.7029287 0 0.40349499
- 70 300 0.1937964 1.7061978 -0.84746071 2.5507657 1.703305 0 0.48190445
- 80 300 0.22181106 20.692093 -3.32971 30.93468 27.60497 0 6.0759456
- 90 300 0.25105524 48.999403 -2.1632167 73.254107 71.090891 0 14.578714
- 100 300 0.28086019 51.199785 -0.81127924 76.543678 75.732399 0 15.281693
-Loop time of 0.280875 on 4 procs for 100 steps with 300 atoms
+ 10 300 0.013789177 0.015479312 0.47369009 0.023141571 0.49683166 0 0.020417984
+ 20 300 0.025422812 0.062386358 0.40356181 0.093267605 0.49682941 0 0.032105581
+ 30 300 0.039611578 0.14331637 0.2825636 0.21425798 0.49682157 0 0.052270382
+ 40 300 0.051841736 0.53041843 0.089505208 0.79297556 0.88248077 0 0.16157862
+ 50 300 0.07456398 1.1948397 -0.083317439 1.7862853 1.7029679 0 0.35447982
+ 60 300 0.087505341 1.3915614 -0.37745551 2.0803842 1.7029287 0 0.40349499
+ 70 300 0.10280418 1.7061978 -0.84746071 2.5507657 1.703305 0 0.48190445
+ 80 300 0.1173315 20.692093 -3.32971 30.93468 27.60497 0 6.0759456
+ 90 300 0.13260174 48.999403 -2.1632167 73.254107 71.090891 0 14.578714
+ 100 300 0.14577007 51.199785 -0.81127924 76.543678 75.732399 0 15.281693
+Loop time of 0.145873 on 4 procs for 100 steps with 300 atoms
-Performance: 153805.254 tau/day, 356.031 timesteps/s
-99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 296148.120 tau/day, 685.528 timesteps/s
+92.8% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 5.6744e-05 | 6.0022e-05 | 6.4135e-05 | 0.0 | 0.02
-Kspace | 0.27651 | 0.27682 | 0.27714 | 0.0 | 98.56
-Neigh | 0.00079465 | 0.001082 | 0.0014107 | 0.8 | 0.39
-Comm | 0.0019372 | 0.002014 | 0.0020835 | 0.1 | 0.72
-Output | 0.00018406 | 0.00019914 | 0.00023413 | 0.0 | 0.07
-Modify | 0.0002749 | 0.00028563 | 0.00029325 | 0.0 | 0.10
-Other | | 0.0004173 | | | 0.15
+Pair | 2.3842e-05 | 2.5034e-05 | 2.7657e-05 | 0.0 | 0.02
+Kspace | 0.14221 | 0.14239 | 0.14264 | 0.0 | 97.61
+Neigh | 0.00041676 | 0.0005784 | 0.00076866 | 0.0 | 0.40
+Comm | 0.0013564 | 0.0014941 | 0.0016375 | 0.3 | 1.02
+Output | 0.00017166 | 0.00033867 | 0.00083518 | 0.0 | 0.23
+Modify | 0.00012016 | 0.00012261 | 0.0001266 | 0.0 | 0.08
+Other | | 0.0009243 | | | 0.63
Nlocal: 75 ave 81 max 69 min
Histogram: 1 0 0 0 1 1 0 0 0 1
diff --git a/examples/USER/scafacos/log.27Nov18.scafacos.cw.p3m.g++.1 b/examples/USER/scafacos/log.27Nov18.scafacos.cw.p3m.g++.1
new file mode 100644
index 0000000000..9410529284
--- /dev/null
+++ b/examples/USER/scafacos/log.27Nov18.scafacos.cw.p3m.g++.1
@@ -0,0 +1,92 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+
+units lj
+atom_style charge
+
+read_data data.cloud_wall
+ orthogonal box = (0 0 0) to (10 10 10)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 300 atoms
+
+velocity all set 0.0 0.0 0.0 mom no
+
+pair_style zero 1.0
+pair_coeff * *
+
+neighbor 1.0 bin
+neigh_modify delay 0
+
+fix 1 all nve
+kspace_style scafacos p3m 0.001
+kspace_modify scafacos tolerance field
+
+timestep 0.005
+
+thermo_style custom step atoms cpu temp pe ke etotal ecoul press
+
+run_style verlet
+
+#dump simple all custom 1000 id x y z vx vy vz
+#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass
+#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass
+#dump_modify dmpvtk pad 7
+
+thermo 10
+run 100
+Setting up ScaFaCoS with solver p3m ...
+WARNING: Virial computation for P3M not available (src/USER-SCAFACOS/scafacos.cpp:104)
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 2
+ ghost atom cutoff = 2
+ binsize = 1, bins = 10 10 10
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair zero, perpetual
+ attributes: half, newton on
+ pair build: half/bin/atomonly/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.34 | 3.34 | 3.34 Mbytes
+Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press
+ 0 300 0 0 0.49619864 0 0.49619864 0 0
+ 10 300 0.018853664 0.015458704 0.47310664 0.023110763 0.4962174 0 0.0046221526
+ 20 300 0.037713289 0.062303961 0.40312435 0.093144421 0.49626877 0 0.018628884
+ 30 300 0.055995226 0.14313464 0.28239193 0.21398628 0.49637821 0 0.042797257
+ 40 300 0.074442625 0.53306643 0.089950137 0.79693431 0.88688444 0 0.15938686
+ 50 300 0.093066454 1.1925037 -0.08272797 1.7827931 1.7000651 0 0.35655861
+ 60 300 0.11158967 1.3890617 -0.37645444 2.0766472 1.7001927 0 0.41532944
+ 70 300 0.1300416 1.7033725 -0.84587122 2.5465418 1.7006706 0 0.50930837
+ 80 300 0.14844203 15.906218 -3.3586154 23.779796 20.421181 0 4.7559592
+ 90 300 0.1676445 42.749883 -2.2769116 63.911076 61.634164 0 12.782215
+ 100 300 0.1866703 42.25523 -0.84978755 63.171569 62.321782 0 12.634314
+Loop time of 0.186683 on 1 procs for 100 steps with 300 atoms
+
+Performance: 231408.103 tau/day, 535.667 timesteps/s
+99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.01
+Kspace | 0.18368 | 0.18368 | 0.18368 | 0.0 | 98.39
+Neigh | 0.0020967 | 0.0020967 | 0.0020967 | 0.0 | 1.12
+Comm | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.15
+Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.07
+Modify | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.15
+Other | | 0.0001974 | | | 0.11
+
+Nlocal: 300 ave 300 max 300 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 374 ave 374 max 374 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 2478 ave 2478 max 2478 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 2478
+Ave neighs/atom = 8.26
+Neighbor list builds = 15
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/USER/scafacos/log.27Nov18.scafacos.cw.p3m.g++.4 b/examples/USER/scafacos/log.27Nov18.scafacos.cw.p3m.g++.4
new file mode 100644
index 0000000000..2dc5c07b2b
--- /dev/null
+++ b/examples/USER/scafacos/log.27Nov18.scafacos.cw.p3m.g++.4
@@ -0,0 +1,92 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+
+units lj
+atom_style charge
+
+read_data data.cloud_wall
+ orthogonal box = (0 0 0) to (10 10 10)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 300 atoms
+
+velocity all set 0.0 0.0 0.0 mom no
+
+pair_style zero 1.0
+pair_coeff * *
+
+neighbor 1.0 bin
+neigh_modify delay 0
+
+fix 1 all nve
+kspace_style scafacos p3m 0.001
+kspace_modify scafacos tolerance field
+
+timestep 0.005
+
+thermo_style custom step atoms cpu temp pe ke etotal ecoul press
+
+run_style verlet
+
+#dump simple all custom 1000 id x y z vx vy vz
+#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass
+#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass
+#dump_modify dmpvtk pad 7
+
+thermo 10
+run 100
+Setting up ScaFaCoS with solver p3m ...
+WARNING: Virial computation for P3M not available (src/USER-SCAFACOS/scafacos.cpp:104)
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 2
+ ghost atom cutoff = 2
+ binsize = 1, bins = 10 10 10
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair zero, perpetual
+ attributes: half, newton on
+ pair build: half/bin/atomonly/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.333 | 3.333 | 3.333 Mbytes
+Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press
+ 0 300 0 0 0.49601855 0 0.49601855 0 0
+ 10 300 0.0080001354 0.015443077 0.47292202 0.0230874 0.49600942 0 0.00461748
+ 20 300 0.018443823 0.062241297 0.40294626 0.093050739 0.495997 0 0.018610148
+ 30 300 0.029161692 0.14299426 0.28226416 0.21377642 0.49604058 0 0.042755283
+ 40 300 0.037320137 0.53371718 0.089969593 0.79790718 0.88787677 0 0.15958144
+ 50 300 0.045557499 1.195874 -0.082570725 1.7878316 1.7052608 0 0.35756631
+ 60 300 0.054044962 1.3923357 -0.37594466 2.0815419 1.7055972 0 0.41630838
+ 70 300 0.064656734 1.7063617 -0.84481819 2.5510108 1.7061926 0 0.51020216
+ 80 300 0.073246241 13.884845 -3.3804644 20.757843 17.377379 0 4.1515687
+ 90 300 0.081598997 40.561354 -2.1801816 60.639224 58.459042 0 12.127845
+ 100 300 0.092384577 39.972453 -0.95590215 59.758818 58.802916 0 11.951764
+Loop time of 0.0924569 on 4 procs for 100 steps with 300 atoms
+
+Performance: 467244.853 tau/day, 1081.585 timesteps/s
+96.2% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 1.812e-05 | 1.955e-05 | 2.1935e-05 | 0.0 | 0.02
+Kspace | 0.087202 | 0.087385 | 0.087595 | 0.1 | 94.51
+Neigh | 0.00039053 | 0.00056016 | 0.00074887 | 0.0 | 0.61
+Comm | 0.00095391 | 0.001252 | 0.001538 | 0.6 | 1.35
+Output | 0.00015235 | 0.00026172 | 0.00058818 | 0.0 | 0.28
+Modify | 9.7275e-05 | 0.00010461 | 0.00011683 | 0.0 | 0.11
+Other | | 0.002874 | | | 3.11
+
+Nlocal: 75 ave 81 max 70 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+Nghost: 284 ave 290 max 277 min
+Histogram: 1 0 0 1 0 0 0 1 0 1
+Neighs: 619.25 ave 986 max 285 min
+Histogram: 1 1 0 0 0 0 0 1 0 1
+
+Total # of neighbors = 2477
+Ave neighs/atom = 8.25667
+Neighbor list builds = 15
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.1 b/examples/USER/scafacos/log.27Nov18.scafacos.ewald.g++.1
similarity index 79%
rename from examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.1
rename to examples/USER/scafacos/log.27Nov18.scafacos.ewald.g++.1
index 13212ede0c..e6cd7c506f 100644
--- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.1
+++ b/examples/USER/scafacos/log.27Nov18.scafacos.ewald.g++.1
@@ -1,5 +1,4 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Point dipoles in a 2d box
@@ -16,7 +15,7 @@ replicate 8 8 8
orthogonal box = (0 0 0) to (8 8 8)
1 by 1 by 1 MPI processor grid
4096 atoms
- Time spent = 0.000498772 secs
+ Time spent = 0.000287294 secs
velocity all create 1.5 49893
@@ -47,6 +46,7 @@ thermo 10
run 100
Setting up ScaFaCoS with solver ewald ...
+WARNING: Virial computation for Ewald not available (src/USER-SCAFACOS/scafacos.cpp:107)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
@@ -72,21 +72,21 @@ Step Temp E_pair E_mol TotEng Press
80 1.5033218 -1.7524875 0 0.50194458 12.023638
90 1.5108306 -1.7637462 0 0.50194636 12.083694
100 1.5292479 -1.7913449 0 0.50196695 12.230996
-Loop time of 1121.22 on 1 procs for 100 steps with 4096 atoms
+Loop time of 427.03 on 1 procs for 100 steps with 4096 atoms
-Performance: 38.530 tau/day, 0.089 timesteps/s
-100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 101.164 tau/day, 0.234 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0015197 | 0.0015197 | 0.0015197 | 0.0 | 0.00
-Kspace | 1121.2 | 1121.2 | 1121.2 | 0.0 |100.00
+Pair | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.00
+Kspace | 427.02 | 427.02 | 427.02 | 0.0 |100.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.013699 | 0.013699 | 0.013699 | 0.0 | 0.00
-Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00
-Modify | 0.011126 | 0.011126 | 0.011126 | 0.0 | 0.00
-Other | | 0.00418 | | | 0.00
+Comm | 0.0047293 | 0.0047293 | 0.0047293 | 0.0 | 0.00
+Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00
+Modify | 0.0029993 | 0.0029993 | 0.0029993 | 0.0 | 0.00
+Other | | 0.00181 | | | 0.00
Nlocal: 4096 ave 4096 max 4096 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -99,4 +99,4 @@ Total # of neighbors = 524288
Ave neighs/atom = 128
Neighbor list builds = 0
Dangerous builds = 0
-Total wall time: 0:18:57
+Total wall time: 0:07:10
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.4 b/examples/USER/scafacos/log.27Nov18.scafacos.ewald.g++.4
similarity index 76%
rename from examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.4
rename to examples/USER/scafacos/log.27Nov18.scafacos.ewald.g++.4
index 26c1953afa..39e0387491 100644
--- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.ewald.4
+++ b/examples/USER/scafacos/log.27Nov18.scafacos.ewald.g++.4
@@ -1,5 +1,4 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Point dipoles in a 2d box
@@ -16,7 +15,7 @@ replicate 8 8 8
orthogonal box = (0 0 0) to (8 8 8)
1 by 2 by 2 MPI processor grid
4096 atoms
- Time spent = 0.000261068 secs
+ Time spent = 0.000125408 secs
velocity all create 1.5 49893
@@ -47,6 +46,7 @@ thermo 10
run 100
Setting up ScaFaCoS with solver ewald ...
+WARNING: Virial computation for Ewald not available (src/USER-SCAFACOS/scafacos.cpp:107)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
@@ -61,32 +61,32 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.008 | 4.008 | 4.008 Mbytes
Step Temp E_pair E_mol TotEng Press
- 0 1.5 -1.7475938 0 0.50185691 -nan
- 10 1.500011 -1.747529 0 0.50193816 -nan
- 20 1.5000023 -1.7475152 0 0.50193898 -nan
- 30 1.4999308 -1.747404 0 0.50194285 -nan
- 40 1.4997722 -1.7471622 0 0.50194686 -nan
- 50 1.4995835 -1.746878 0 0.50194808 -nan
- 60 1.4996054 -1.7469114 0 0.50194749 -nan
- 70 1.5004341 -1.7481558 0 0.50194592 -nan
- 80 1.5033218 -1.7524875 0 0.50194458 -nan
- 90 1.5108306 -1.7637462 0 0.50194636 -nan
- 100 1.5292479 -1.7913449 0 0.50196695 -nan
-Loop time of 295.996 on 4 procs for 100 steps with 4096 atoms
+ 0 1.5 -1.7475938 0 0.50185691 11.99707
+ 10 1.500011 -1.747529 0 0.50193816 11.997158
+ 20 1.5000023 -1.7475152 0 0.50193898 11.997089
+ 30 1.4999308 -1.747404 0 0.50194285 11.996517
+ 40 1.4997722 -1.7471622 0 0.50194686 11.995248
+ 50 1.4995835 -1.746878 0 0.50194808 11.993739
+ 60 1.4996054 -1.7469114 0 0.50194749 11.993914
+ 70 1.5004341 -1.7481558 0 0.50194592 12.000543
+ 80 1.5033218 -1.7524875 0 0.50194458 12.023638
+ 90 1.5108306 -1.7637462 0 0.50194636 12.083694
+ 100 1.5292479 -1.7913449 0 0.50196695 12.230996
+Loop time of 113.519 on 4 procs for 100 steps with 4096 atoms
-Performance: 145.948 tau/day, 0.338 timesteps/s
-99.9% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 380.555 tau/day, 0.881 timesteps/s
+98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.00071096 | 0.00071985 | 0.00072813 | 0.0 | 0.00
-Kspace | 295.98 | 295.98 | 295.98 | 0.0 | 99.99
+Pair | 0.00022793 | 0.00023127 | 0.00023508 | 0.0 | 0.00
+Kspace | 113.51 | 113.51 | 113.51 | 0.0 | 99.99
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.013666 | 0.013736 | 0.013795 | 0.0 | 0.00
-Output | 0.00023484 | 0.00025135 | 0.00029254 | 0.0 | 0.00
-Modify | 0.0029099 | 0.002973 | 0.0030224 | 0.1 | 0.00
-Other | | 0.001821 | | | 0.00
+Comm | 0.0084581 | 0.0085486 | 0.0086188 | 0.1 | 0.01
+Output | 0.00019598 | 0.00046694 | 0.0012727 | 0.0 | 0.00
+Modify | 0.0016849 | 0.0017331 | 0.0017881 | 0.1 | 0.00
+Other | | 0.002307 | | | 0.00
Nlocal: 1024 ave 1024 max 1024 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -99,4 +99,4 @@ Total # of neighbors = 524288
Ave neighs/atom = 128
Neighbor list builds = 0
Dangerous builds = 0
-Total wall time: 0:05:02
+Total wall time: 0:01:54
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.1 b/examples/USER/scafacos/log.27Nov18.scafacos.fmm.g++.1
similarity index 79%
rename from examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.1
rename to examples/USER/scafacos/log.27Nov18.scafacos.fmm.g++.1
index 598585ae95..b9ae654659 100644
--- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.1
+++ b/examples/USER/scafacos/log.27Nov18.scafacos.fmm.g++.1
@@ -1,5 +1,4 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Point dipoles in a 2d box
@@ -16,7 +15,7 @@ replicate 8 8 8
orthogonal box = (0 0 0) to (8 8 8)
1 by 1 by 1 MPI processor grid
4096 atoms
- Time spent = 0.000518799 secs
+ Time spent = 0.000326395 secs
velocity all create 1.5 49893
@@ -72,21 +71,21 @@ Step Temp E_pair E_mol TotEng Press
80 1.5032684 -1.7524625 0 0.50188958 10.465466
90 1.5107749 -1.763714 0 0.50189507 10.515502
100 1.52919 -1.791306 0 0.50191895 10.638261
-Loop time of 34.7058 on 1 procs for 100 steps with 4096 atoms
+Loop time of 9.55733 on 1 procs for 100 steps with 4096 atoms
-Performance: 1244.749 tau/day, 2.881 timesteps/s
-100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 4520.093 tau/day, 10.463 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0015228 | 0.0015228 | 0.0015228 | 0.0 | 0.00
-Kspace | 34.675 | 34.675 | 34.675 | 0.0 | 99.91
+Pair | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.00
+Kspace | 9.5472 | 9.5472 | 9.5472 | 0.0 | 99.89
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.013741 | 0.013741 | 0.013741 | 0.0 | 0.04
-Output | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.00
-Modify | 0.01107 | 0.01107 | 0.01107 | 0.0 | 0.03
-Other | | 0.004232 | | | 0.01
+Comm | 0.0047688 | 0.0047688 | 0.0047688 | 0.0 | 0.05
+Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00
+Modify | 0.0029824 | 0.0029824 | 0.0029824 | 0.0 | 0.03
+Other | | 0.001692 | | | 0.02
Nlocal: 4096 ave 4096 max 4096 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -99,4 +98,4 @@ Total # of neighbors = 524288
Ave neighs/atom = 128
Neighbor list builds = 0
Dangerous builds = 0
-Total wall time: 0:00:35
+Total wall time: 0:00:10
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.4 b/examples/USER/scafacos/log.27Nov18.scafacos.fmm.g++.4
similarity index 79%
rename from examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.4
rename to examples/USER/scafacos/log.27Nov18.scafacos.fmm.g++.4
index 27fdfcedcb..7ee8d3d068 100644
--- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.fmm.4
+++ b/examples/USER/scafacos/log.27Nov18.scafacos.fmm.g++.4
@@ -1,5 +1,4 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Point dipoles in a 2d box
@@ -16,7 +15,7 @@ replicate 8 8 8
orthogonal box = (0 0 0) to (8 8 8)
1 by 2 by 2 MPI processor grid
4096 atoms
- Time spent = 0.000270367 secs
+ Time spent = 0.00015521 secs
velocity all create 1.5 49893
@@ -72,21 +71,21 @@ Step Temp E_pair E_mol TotEng Press
80 1.5032684 -1.7524625 0 0.50188958 10.465466
90 1.5107749 -1.763714 0 0.50189507 10.515502
100 1.52919 -1.791306 0 0.50191895 10.638261
-Loop time of 10.0781 on 4 procs for 100 steps with 4096 atoms
+Loop time of 3.05974 on 4 procs for 100 steps with 4096 atoms
-Performance: 4286.533 tau/day, 9.923 timesteps/s
-99.9% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 14118.863 tau/day, 32.683 timesteps/s
+98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.00071096 | 0.00073177 | 0.00075269 | 0.0 | 0.01
-Kspace | 10.056 | 10.057 | 10.057 | 0.0 | 99.79
+Pair | 0.00021482 | 0.0002175 | 0.00022054 | 0.0 | 0.01
+Kspace | 3.0468 | 3.0468 | 3.0468 | 0.0 | 99.58
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.01492 | 0.015036 | 0.015207 | 0.1 | 0.15
-Output | 0.00036311 | 0.00039428 | 0.00046515 | 0.0 | 0.00
-Modify | 0.002944 | 0.0030704 | 0.0033708 | 0.3 | 0.03
-Other | | 0.002214 | | | 0.02
+Comm | 0.0081758 | 0.0082486 | 0.0083146 | 0.1 | 0.27
+Output | 0.00019073 | 0.00049388 | 0.0013943 | 0.0 | 0.02
+Modify | 0.001507 | 0.0015851 | 0.0017498 | 0.2 | 0.05
+Other | | 0.002385 | | | 0.08
Nlocal: 1024 ave 1024 max 1024 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -99,4 +98,4 @@ Total # of neighbors = 524288
Ave neighs/atom = 128
Neighbor list builds = 0
Dangerous builds = 0
-Total wall time: 0:00:11
+Total wall time: 0:00:04
diff --git a/examples/USER/scafacos/log.27Nov18.scafacos.g++.1 b/examples/USER/scafacos/log.27Nov18.scafacos.g++.1
new file mode 100644
index 0000000000..6b36f0ba91
--- /dev/null
+++ b/examples/USER/scafacos/log.27Nov18.scafacos.g++.1
@@ -0,0 +1,102 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+# Point dipoles in a 2d box
+
+units lj
+atom_style charge
+
+read_data data.NaCl
+ orthogonal box = (0 0 0) to (1 1 1)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 8 atoms
+
+replicate 8 8 8
+ orthogonal box = (0 0 0) to (8 8 8)
+ 1 by 1 by 1 MPI processor grid
+ 4096 atoms
+ Time spent = 0.000253677 secs
+
+velocity all create 1.5 49893
+
+neighbor 1.0 bin
+neigh_modify delay 0
+
+fix 1 all nve
+
+# LAMMPS computes pairwise and long-range Coulombics
+
+#pair_style coul/long 3.0
+#pair_coeff * *
+#kspace_style pppm 1.0e-3
+
+# Scafacos computes entire long-range Coulombics
+# use dummy pair style to perform atom sorting
+
+pair_style zero 1.0
+pair_coeff * *
+
+#fix 2 all scafacos p3m tolerance field 0.001
+
+kspace_style scafacos p3m 0.001
+#kspace_style scafacos tolerance field
+
+timestep 0.005
+thermo 10
+
+run 100
+Setting up ScaFaCoS with solver p3m ...
+WARNING: Virial computation for P3M not available (src/USER-SCAFACOS/scafacos.cpp:104)
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 2
+ ghost atom cutoff = 2
+ binsize = 1, bins = 8 8 8
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair zero, perpetual
+ attributes: half, newton on
+ pair build: half/bin/atomonly/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.813 | 5.813 | 5.813 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 1.5 -1.7475752 0 0.5018755 11.99707
+ 10 1.5000018 -1.7475779 0 0.50187548 11.997085
+ 20 1.4999833 -1.7475525 0 0.5018731 11.996936
+ 30 1.4999006 -1.7474414 0 0.5018603 11.996276
+ 40 1.49973 -1.7471989 0 0.50184695 11.994911
+ 50 1.4995292 -1.7469064 0 0.50183822 11.993305
+ 60 1.49954 -1.7469273 0 0.50183355 11.993391
+ 70 1.5003599 -1.7481583 0 0.50183215 11.999949
+ 80 1.5032409 -1.752478 0 0.50183276 12.022991
+ 90 1.5107445 -1.7637257 0 0.50183781 12.083005
+ 100 1.5291568 -1.7913136 0 0.50186158 12.230268
+Loop time of 2.98552 on 1 procs for 100 steps with 4096 atoms
+
+Performance: 14469.821 tau/day, 33.495 timesteps/s
+98.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.01
+Kspace | 2.9749 | 2.9749 | 2.9749 | 0.0 | 99.65
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.0049963 | 0.0049963 | 0.0049963 | 0.0 | 0.17
+Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01
+Modify | 0.0031269 | 0.0031269 | 0.0031269 | 0.0 | 0.10
+Other | | 0.001828 | | | 0.06
+
+Nlocal: 4096 ave 4096 max 4096 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 9728 ave 9728 max 9728 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 524288 ave 524288 max 524288 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 524288
+Ave neighs/atom = 128
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:03
diff --git a/examples/USER/scafacos/log.27Nov18.scafacos.g++.4 b/examples/USER/scafacos/log.27Nov18.scafacos.g++.4
new file mode 100644
index 0000000000..23f55fc5a6
--- /dev/null
+++ b/examples/USER/scafacos/log.27Nov18.scafacos.g++.4
@@ -0,0 +1,102 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+# Point dipoles in a 2d box
+
+units lj
+atom_style charge
+
+read_data data.NaCl
+ orthogonal box = (0 0 0) to (1 1 1)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 8 atoms
+
+replicate 8 8 8
+ orthogonal box = (0 0 0) to (8 8 8)
+ 1 by 2 by 2 MPI processor grid
+ 4096 atoms
+ Time spent = 0.00012064 secs
+
+velocity all create 1.5 49893
+
+neighbor 1.0 bin
+neigh_modify delay 0
+
+fix 1 all nve
+
+# LAMMPS computes pairwise and long-range Coulombics
+
+#pair_style coul/long 3.0
+#pair_coeff * *
+#kspace_style pppm 1.0e-3
+
+# Scafacos computes entire long-range Coulombics
+# use dummy pair style to perform atom sorting
+
+pair_style zero 1.0
+pair_coeff * *
+
+#fix 2 all scafacos p3m tolerance field 0.001
+
+kspace_style scafacos p3m 0.001
+#kspace_style scafacos tolerance field
+
+timestep 0.005
+thermo 10
+
+run 100
+Setting up ScaFaCoS with solver p3m ...
+WARNING: Virial computation for P3M not available (src/USER-SCAFACOS/scafacos.cpp:104)
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 2
+ ghost atom cutoff = 2
+ binsize = 1, bins = 8 8 8
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair zero, perpetual
+ attributes: half, newton on
+ pair build: half/bin/atomonly/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.008 | 4.008 | 4.008 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 1.5 -1.7475814 0 0.50186926 11.99707
+ 10 1.5000019 -1.7475841 0 0.50186935 11.997085
+ 20 1.4999837 -1.747556 0 0.50187017 11.99694
+ 30 1.4999022 -1.7474323 0 0.50187181 11.996288
+ 40 1.4997327 -1.7471824 0 0.50186744 11.994932
+ 50 1.4995318 -1.7468908 0 0.50185778 11.993326
+ 60 1.499542 -1.7469166 0 0.5018472 11.993407
+ 70 1.5003608 -1.7481509 0 0.50184084 11.999956
+ 80 1.5032406 -1.7524717 0 0.5018387 12.022989
+ 90 1.5107432 -1.7637208 0 0.5018408 12.082995
+ 100 1.5291549 -1.7913103 0 0.50186206 12.230252
+Loop time of 1.04979 on 4 procs for 100 steps with 4096 atoms
+
+Performance: 41150.904 tau/day, 95.257 timesteps/s
+96.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.00021386 | 0.00022691 | 0.00023532 | 0.0 | 0.02
+Kspace | 1.0351 | 1.0353 | 1.0354 | 0.0 | 98.61
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.0092776 | 0.0094286 | 0.0095558 | 0.1 | 0.90
+Output | 0.00019121 | 0.00050998 | 0.0014408 | 0.0 | 0.05
+Modify | 0.0019102 | 0.0019451 | 0.0019991 | 0.1 | 0.19
+Other | | 0.002431 | | | 0.23
+
+Nlocal: 1024 ave 1024 max 1024 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost: 5120 ave 5120 max 5120 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs: 131072 ave 131072 max 131072 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 524288
+Ave neighs/atom = 128
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:01
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.direct.1 b/examples/USER/scafacos/log.27Nov18.scafacos.hsph.direct.g++.1
similarity index 69%
rename from examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.direct.1
rename to examples/USER/scafacos/log.27Nov18.scafacos.hsph.direct.g++.1
index b0a47e4f98..2d3ca0d588 100644
--- a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.direct.1
+++ b/examples/USER/scafacos/log.27Nov18.scafacos.hsph.direct.g++.1
@@ -1,13 +1,12 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Point dipoles in a 2d box
units lj
atom_style charge
-read_data data.hammersley_shphere
- orthogonal box = (-50.5 -50.5 -50.5) to (51.5 51.5 51.5)
+read_data data.hammersley_sphere
+ orthogonal box = (-51.5 -51.5 -51.5) to (51.5 51.5 51.5)
1 by 1 by 1 MPI processor grid
reading atoms ...
1000 atoms
@@ -45,51 +44,51 @@ Neighbor list info ...
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2
ghost atom cutoff = 2
- binsize = 1, bins = 102 102 102
+ binsize = 1, bins = 103 103 103
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair zero, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
-Per MPI rank memory allocation (min/avg/max) = 10.3 | 10.3 | 10.3 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step Temp E_pair E_mol TotEng Press
- 0 1.5 -0.62417787 0 1.6235721 0.0015678854
- 1 18.780041 -10.770002 0 17.371889 0.016718957
- 2 65.289192 -11.084705 0 86.751149 0.060353634
- 3 121.92987 -7.0625759 0 175.64933 0.11404974
- 4 185.78164 -5.8777512 0 272.51604 0.17462195
- 5 286.36222 -4.382053 0 424.73173 0.26918926
- 6 481.42206 -4.3095567 0 717.1014 0.45274088
- 7 488.59167 -3.8685194 0 728.2861 0.45956866
- 8 497.85287 -3.0417966 0 742.99073 0.46838116
- 9 499.61615 -3.419003 0 745.2558 0.46983345
- 10 502.63684 -2.8360961 0 750.36521 0.47280809
- 11 504.4846 -2.7628105 0 753.20736 0.47462793
- 12 506.54485 -2.8460356 0 756.21142 0.47651441
- 13 508.27211 -2.730935 0 758.91482 0.47813752
- 14 510.57045 -2.6094877 0 762.48033 0.48031431
- 15 513.14798 -2.7150827 0 766.23717 0.48275229
- 16 515.78124 -2.3961811 0 770.50201 0.48526333
- 17 515.70265 -2.2982683 0 770.48215 0.48526617
- 18 515.7081 -2.1515983 0 770.63699 0.48530393
- 19 515.74906 -2.0581436 0 770.79182 0.48530977
- 20 515.70883 -1.8922577 0 770.89742 0.48527105
-Loop time of 0.465839 on 1 procs for 20 steps with 1000 atoms
+ 0 1.5 -0.62417787 0 1.6235721 0.0015226607
+ 1 18.780041 -10.770002 0 17.371889 0.01623671
+ 2 65.289192 -11.084705 0 86.751149 0.058612772
+ 3 121.92987 -7.0625759 0 175.64933 0.11076005
+ 4 185.78164 -5.8777512 0 272.51604 0.16958509
+ 5 286.36222 -4.382053 0 424.73173 0.26142467
+ 6 481.42206 -4.3095567 0 717.1014 0.43968187
+ 7 488.59167 -3.8685194 0 728.2861 0.4463127
+ 8 497.85287 -3.0417966 0 742.99073 0.45487101
+ 9 499.61615 -3.419003 0 745.2558 0.45628141
+ 10 502.63684 -2.8360961 0 750.36521 0.45917024
+ 11 504.4846 -2.7628105 0 753.20736 0.46093759
+ 12 506.54485 -2.8460356 0 756.21142 0.46276966
+ 13 508.27211 -2.730935 0 758.91482 0.46434596
+ 14 510.57045 -2.6094877 0 762.48033 0.46645996
+ 15 513.14798 -2.7150827 0 766.23717 0.46882762
+ 16 515.78124 -2.3961811 0 770.50201 0.47126623
+ 17 515.70265 -2.2982683 0 770.48215 0.47126898
+ 18 515.7081 -2.1515983 0 770.63699 0.47130565
+ 19 515.74906 -2.0581436 0 770.79182 0.47131132
+ 20 515.70883 -1.8922577 0 770.89742 0.47127372
+Loop time of 0.139386 on 1 procs for 20 steps with 1000 atoms
-Performance: 18547.165 tau/day, 42.933 timesteps/s
-99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 61985.954 tau/day, 143.486 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.05
-Kspace | 0.3218 | 0.3218 | 0.3218 | 0.0 | 69.08
-Neigh | 0.14249 | 0.14249 | 0.14249 | 0.0 | 30.59
-Comm | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.03
-Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.06
-Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.12
-Other | | 0.0003715 | | | 0.08
+Pair | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.04
+Kspace | 0.1018 | 0.1018 | 0.1018 | 0.0 | 73.03
+Neigh | 0.037074 | 0.037074 | 0.037074 | 0.0 | 26.60
+Comm | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.03
+Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.12
+Modify | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.10
+Other | | 0.0001132 | | | 0.08
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.direct.4 b/examples/USER/scafacos/log.27Nov18.scafacos.hsph.direct.g++.4
similarity index 64%
rename from examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.direct.4
rename to examples/USER/scafacos/log.27Nov18.scafacos.hsph.direct.g++.4
index 1235c0a3cd..085958d351 100644
--- a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.direct.4
+++ b/examples/USER/scafacos/log.27Nov18.scafacos.hsph.direct.g++.4
@@ -1,13 +1,12 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Point dipoles in a 2d box
units lj
atom_style charge
-read_data data.hammersley_shphere
- orthogonal box = (-50.5 -50.5 -50.5) to (51.5 51.5 51.5)
+read_data data.hammersley_sphere
+ orthogonal box = (-51.5 -51.5 -51.5) to (51.5 51.5 51.5)
1 by 2 by 2 MPI processor grid
reading atoms ...
1000 atoms
@@ -45,58 +44,58 @@ Neighbor list info ...
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2
ghost atom cutoff = 2
- binsize = 1, bins = 102 102 102
+ binsize = 1, bins = 103 103 103
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair zero, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
-Per MPI rank memory allocation (min/avg/max) = 4.837 | 5.123 | 5.6 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 4.882 | 5.463 | 7.161 Mbytes
Step Temp E_pair E_mol TotEng Press
- 0 1.5 -0.62417787 0 1.6235721 0.0015678854
- 1 18.780041 -10.770002 0 17.371889 0.016718957
- 2 65.289192 -11.084705 0 86.751149 0.060353634
- 3 121.92987 -7.0625759 0 175.64933 0.11404974
- 4 185.78164 -5.8777512 0 272.51604 0.17462195
- 5 286.36222 -4.382053 0 424.73173 0.26918926
- 6 481.42206 -4.3095567 0 717.1014 0.45274088
- 7 488.59167 -3.8685194 0 728.2861 0.45956866
- 8 497.85287 -3.0417966 0 742.99073 0.46838116
- 9 499.61615 -3.419003 0 745.2558 0.46983345
- 10 502.63684 -2.8360961 0 750.36521 0.47280809
- 11 504.4846 -2.7628105 0 753.20736 0.47462793
- 12 506.54485 -2.8460356 0 756.21142 0.47651441
- 13 508.27211 -2.730935 0 758.91482 0.47813752
- 14 510.57045 -2.6094877 0 762.48033 0.48031431
- 15 513.14798 -2.7150827 0 766.23717 0.48275229
- 16 515.78124 -2.3961811 0 770.50201 0.48526333
- 17 515.70265 -2.2982683 0 770.48215 0.48526617
- 18 515.7081 -2.1515983 0 770.63699 0.48530393
- 19 515.74906 -2.0581436 0 770.79182 0.48530977
- 20 515.70883 -1.8922577 0 770.89742 0.48527105
-Loop time of 0.161335 on 4 procs for 20 steps with 1000 atoms
+ 0 1.5 -0.62417787 0 1.6235721 0.0015226607
+ 1 18.780041 -10.770002 0 17.371889 0.01623671
+ 2 65.289192 -11.084705 0 86.751149 0.058612772
+ 3 121.92987 -7.0625759 0 175.64933 0.11076005
+ 4 185.78164 -5.8777512 0 272.51604 0.16958509
+ 5 286.36222 -4.382053 0 424.73173 0.26142467
+ 6 481.42206 -4.3095567 0 717.1014 0.43968187
+ 7 488.59167 -3.8685194 0 728.2861 0.4463127
+ 8 497.85287 -3.0417966 0 742.99073 0.45487101
+ 9 499.61615 -3.419003 0 745.2558 0.45628141
+ 10 502.63684 -2.8360961 0 750.36521 0.45917024
+ 11 504.4846 -2.7628105 0 753.20736 0.46093759
+ 12 506.54485 -2.8460356 0 756.21142 0.46276966
+ 13 508.27211 -2.730935 0 758.91482 0.46434596
+ 14 510.57045 -2.6094877 0 762.48033 0.46645996
+ 15 513.14798 -2.7150827 0 766.23717 0.46882762
+ 16 515.78124 -2.3961811 0 770.50201 0.47126623
+ 17 515.70265 -2.2982683 0 770.48215 0.47126898
+ 18 515.7081 -2.1515983 0 770.63699 0.47130565
+ 19 515.74906 -2.0581436 0 770.79182 0.47131132
+ 20 515.70883 -1.8922577 0 770.89742 0.47127372
+Loop time of 0.100977 on 4 procs for 20 steps with 1000 atoms
-Performance: 53553.228 tau/day, 123.966 timesteps/s
-99.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 85564.440 tau/day, 198.066 timesteps/s
+95.2% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.00022721 | 0.00023353 | 0.000247 | 0.0 | 0.14
-Kspace | 0.10295 | 0.11808 | 0.13377 | 3.5 | 73.19
-Neigh | 0.023849 | 0.039717 | 0.055031 | 6.1 | 24.62
-Comm | 0.0023148 | 0.0025774 | 0.0028391 | 0.4 | 1.60
-Output | 0.00029063 | 0.00038403 | 0.00050664 | 0.0 | 0.24
-Modify | 0.00015664 | 0.00015944 | 0.00016165 | 0.0 | 0.10
-Other | | 0.0001805 | | | 0.11
+Pair | 5.1975e-05 | 5.3406e-05 | 5.4836e-05 | 0.0 | 0.05
+Kspace | 0.07448 | 0.084484 | 0.08939 | 2.0 | 83.67
+Neigh | 0.006777 | 0.012519 | 0.023358 | 5.7 | 12.40
+Comm | 0.0011938 | 0.0020879 | 0.0029798 | 1.8 | 2.07
+Output | 0.00024247 | 0.00065064 | 0.0016594 | 0.0 | 0.64
+Modify | 1.812e-05 | 5.3406e-05 | 0.00014162 | 0.0 | 0.05
+Other | | 0.001127 | | | 1.12
-Nlocal: 250 ave 259 max 238 min
-Histogram: 1 0 0 1 0 0 0 0 0 2
-Nghost: 672.25 ave 683 max 663 min
-Histogram: 2 0 0 0 0 0 0 0 1 1
-Neighs: 61954.2 ave 97157 max 25016 min
-Histogram: 1 0 0 1 0 0 1 0 0 1
+Nlocal: 250 ave 518 max 78 min
+Histogram: 1 0 1 1 0 0 0 0 0 1
+Nghost: 659 ave 791 max 430 min
+Histogram: 1 0 0 0 0 0 0 1 1 1
+Neighs: 61954.2 ave 115962 max 19730 min
+Histogram: 1 0 1 0 0 1 0 0 0 1
Total # of neighbors = 247817
Ave neighs/atom = 247.817
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.fmm.1 b/examples/USER/scafacos/log.27Nov18.scafacos.hsph.fmm.g++.1
similarity index 65%
rename from examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.fmm.1
rename to examples/USER/scafacos/log.27Nov18.scafacos.hsph.fmm.g++.1
index 4bef247e26..94ac525119 100644
--- a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.fmm.1
+++ b/examples/USER/scafacos/log.27Nov18.scafacos.hsph.fmm.g++.1
@@ -1,13 +1,12 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Point dipoles in a 2d box
units lj
atom_style charge
-read_data data.hammersley_shphere
- orthogonal box = (-50.5 -50.5 -50.5) to (51.5 51.5 51.5)
+read_data data.hammersley_sphere
+ orthogonal box = (-51.5 -51.5 -51.5) to (51.5 51.5 51.5)
1 by 1 by 1 MPI processor grid
reading atoms ...
1000 atoms
@@ -49,51 +48,51 @@ Neighbor list info ...
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2
ghost atom cutoff = 2
- binsize = 1, bins = 102 102 102
+ binsize = 1, bins = 103 103 103
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair zero, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
-Per MPI rank memory allocation (min/avg/max) = 10.3 | 10.3 | 10.3 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step Temp E_pair E_mol TotEng Press
- 0 1.5 -0.62417141 0 1.6235786 0.0015676581
- 1 18.780412 -10.770009 0 17.372438 0.016719188
- 2 65.294131 -11.084501 0 86.758754 0.06035827
- 3 121.92555 -7.0612033 0 175.64423 0.1140457
- 4 185.71165 -5.8781334 0 272.41077 0.17455524
- 5 286.28339 -4.3800108 0 424.61565 0.26911306
- 6 481.28097 -4.3052012 0 716.89433 0.45262045
- 7 487.26022 -3.8672741 0 726.29216 0.45830216
- 8 493.65478 -3.0242687 0 736.71742 0.46443761
- 9 495.66203 -3.4336343 0 739.31592 0.46613014
- 10 498.41831 -2.8837072 0 743.99613 0.46887706
- 11 499.20944 -2.7724783 0 745.29287 0.46966875
- 12 500.97345 -2.8281484 0 747.88057 0.47126462
- 13 507.46412 -2.7752775 0 757.65971 0.47728761
- 14 525.35729 -2.5749814 0 784.67292 0.49422171
- 15 563.9578 -2.9982381 0 842.09253 0.53043696
- 16 645.47602 -2.5519203 0 964.69389 0.60730795
- 17 647.09276 -2.2568468 0 967.41166 0.60891914
- 18 647.12596 -2.2791003 0 967.43915 0.60900309
- 19 647.24862 -2.2495226 0 967.65253 0.60908339
- 20 647.51175 -2.0239179 0 968.27244 0.60932598
-Loop time of 0.797289 on 1 procs for 20 steps with 1000 atoms
+ 0 1.5 -0.62417141 0 1.6235786 0.00152244
+ 1 18.780412 -10.770009 0 17.372438 0.016236934
+ 2 65.294131 -11.084501 0 86.758754 0.058617275
+ 3 121.92555 -7.0612033 0 175.64423 0.11075612
+ 4 185.71165 -5.8781334 0 272.41077 0.16952031
+ 5 286.28339 -4.3800108 0 424.61565 0.26135067
+ 6 481.28097 -4.3052012 0 716.89433 0.43956491
+ 7 487.26022 -3.8672741 0 726.29216 0.44508273
+ 8 493.65478 -3.0242687 0 736.71742 0.45104121
+ 9 495.66203 -3.4336343 0 739.31592 0.45268492
+ 10 498.41831 -2.8837072 0 743.99613 0.4553526
+ 11 499.20944 -2.7724783 0 745.29287 0.45612146
+ 12 500.97345 -2.8281484 0 747.88057 0.4576713
+ 13 507.46412 -2.7752775 0 757.65971 0.46352056
+ 14 525.35729 -2.5749814 0 784.67292 0.47996621
+ 15 563.9578 -2.9982381 0 842.09253 0.51513685
+ 16 645.47602 -2.5519203 0 964.69389 0.58979054
+ 17 647.09276 -2.2568468 0 967.41166 0.59135526
+ 18 647.12596 -2.2791003 0 967.43915 0.59143679
+ 19 647.24862 -2.2495226 0 967.65253 0.59151478
+ 20 647.51175 -2.0239179 0 968.27244 0.59175037
+Loop time of 0.345449 on 1 procs for 20 steps with 1000 atoms
-Performance: 10836.721 tau/day, 25.085 timesteps/s
-100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 25010.947 tau/day, 57.896 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.03
-Kspace | 0.6524 | 0.6524 | 0.6524 | 0.0 | 81.83
-Neigh | 0.14312 | 0.14312 | 0.14312 | 0.0 | 17.95
-Comm | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.03
-Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.05
-Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.07
-Other | | 0.0003934 | | | 0.05
+Pair | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02
+Kspace | 0.30702 | 0.30702 | 0.30702 | 0.0 | 88.88
+Neigh | 0.037661 | 0.037661 | 0.037661 | 0.0 | 10.90
+Comm | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.02
+Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.10
+Modify | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.05
+Other | | 0.0001564 | | | 0.05
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -106,4 +105,4 @@ Total # of neighbors = 244342
Ave neighs/atom = 244.342
Neighbor list builds = 19
Dangerous builds = 18
-Total wall time: 0:00:01
+Total wall time: 0:00:00
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.fmm.4 b/examples/USER/scafacos/log.27Nov18.scafacos.hsph.fmm.g++.4
similarity index 60%
rename from examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.fmm.4
rename to examples/USER/scafacos/log.27Nov18.scafacos.hsph.fmm.g++.4
index e3f5bf44c9..79137934ab 100644
--- a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.fmm.4
+++ b/examples/USER/scafacos/log.27Nov18.scafacos.hsph.fmm.g++.4
@@ -1,13 +1,12 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Point dipoles in a 2d box
units lj
atom_style charge
-read_data data.hammersley_shphere
- orthogonal box = (-50.5 -50.5 -50.5) to (51.5 51.5 51.5)
+read_data data.hammersley_sphere
+ orthogonal box = (-51.5 -51.5 -51.5) to (51.5 51.5 51.5)
1 by 2 by 2 MPI processor grid
reading atoms ...
1000 atoms
@@ -49,58 +48,58 @@ Neighbor list info ...
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2
ghost atom cutoff = 2
- binsize = 1, bins = 102 102 102
+ binsize = 1, bins = 103 103 103
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair zero, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
-Per MPI rank memory allocation (min/avg/max) = 4.837 | 5.123 | 5.6 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 4.882 | 5.463 | 7.161 Mbytes
Step Temp E_pair E_mol TotEng Press
- 0 1.5 -0.62417141 0 1.6235786 0.0015676581
- 1 18.780412 -10.770009 0 17.372438 0.016719188
- 2 65.294131 -11.084501 0 86.758754 0.06035827
- 3 121.92555 -7.0612033 0 175.64423 0.1140457
- 4 185.71165 -5.8781334 0 272.41077 0.17455524
- 5 286.28339 -4.3800108 0 424.61565 0.26911306
- 6 481.28097 -4.3052012 0 716.89433 0.45262045
- 7 487.26022 -3.8672741 0 726.29216 0.45830216
- 8 493.65478 -3.0242687 0 736.71742 0.46443761
- 9 495.66203 -3.4336343 0 739.31592 0.46613014
- 10 498.41831 -2.8837072 0 743.99613 0.46887706
- 11 499.20944 -2.7724783 0 745.29287 0.46966875
- 12 500.97345 -2.8281484 0 747.88057 0.47126462
- 13 507.46412 -2.7752775 0 757.65971 0.47728761
- 14 525.35729 -2.5749814 0 784.67292 0.49422171
- 15 563.9578 -2.9982381 0 842.09253 0.53043696
- 16 645.47602 -2.5519203 0 964.69389 0.60730795
- 17 647.09276 -2.2568468 0 967.41166 0.60891914
- 18 647.12596 -2.2791003 0 967.43915 0.60900309
- 19 647.24862 -2.2495226 0 967.65253 0.60908339
- 20 647.51175 -2.0239179 0 968.27244 0.60932598
-Loop time of 0.666895 on 4 procs for 20 steps with 1000 atoms
+ 0 1.5 -0.62417141 0 1.6235786 0.00152244
+ 1 18.780412 -10.770009 0 17.372438 0.016236934
+ 2 65.294131 -11.084501 0 86.758754 0.058617275
+ 3 121.92555 -7.0612033 0 175.64423 0.11075612
+ 4 185.71165 -5.8781334 0 272.41077 0.16952031
+ 5 286.28339 -4.3800108 0 424.61565 0.26135067
+ 6 481.28097 -4.3052012 0 716.89433 0.43956491
+ 7 487.26022 -3.8672741 0 726.29216 0.44508273
+ 8 493.65478 -3.0242687 0 736.71742 0.45104121
+ 9 495.66203 -3.4336343 0 739.31592 0.45268492
+ 10 498.41831 -2.8837072 0 743.99613 0.4553526
+ 11 499.20944 -2.7724783 0 745.29287 0.45612146
+ 12 500.97345 -2.8281484 0 747.88057 0.4576713
+ 13 507.46412 -2.7752775 0 757.65971 0.46352056
+ 14 525.35729 -2.5749814 0 784.67292 0.47996621
+ 15 563.9578 -2.9982381 0 842.09253 0.51513685
+ 16 645.47602 -2.5519203 0 964.69389 0.58979054
+ 17 647.09276 -2.2568468 0 967.41166 0.59135526
+ 18 647.12596 -2.2791003 0 967.43915 0.59143679
+ 19 647.24862 -2.2495226 0 967.65253 0.59151478
+ 20 647.51175 -2.0239179 0 968.27244 0.59175037
+Loop time of 0.357618 on 4 procs for 20 steps with 1000 atoms
-Performance: 12955.555 tau/day, 29.990 timesteps/s
-99.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 24159.843 tau/day, 55.926 timesteps/s
+96.2% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0002284 | 0.00024879 | 0.00025725 | 0.0 | 0.04
-Kspace | 0.6085 | 0.62278 | 0.6386 | 1.6 | 93.38
-Neigh | 0.023998 | 0.040044 | 0.054552 | 6.2 | 6.00
-Comm | 0.0025489 | 0.0028656 | 0.0031898 | 0.4 | 0.43
-Output | 0.0004077 | 0.00053912 | 0.00071406 | 0.0 | 0.08
-Modify | 0.00017953 | 0.00018525 | 0.00020218 | 0.0 | 0.03
-Other | | 0.0002366 | | | 0.04
+Pair | 5.9605e-05 | 6.2883e-05 | 6.8426e-05 | 0.0 | 0.02
+Kspace | 0.32759 | 0.3385 | 0.34421 | 1.1 | 94.65
+Neigh | 0.0090706 | 0.014676 | 0.025457 | 5.3 | 4.10
+Comm | 0.0013905 | 0.0015741 | 0.0017447 | 0.3 | 0.44
+Output | 0.00034785 | 0.00099462 | 0.0026579 | 0.0 | 0.28
+Modify | 5.2929e-05 | 8.3923e-05 | 0.00015783 | 0.0 | 0.02
+Other | | 0.001731 | | | 0.48
-Nlocal: 250 ave 259 max 240 min
-Histogram: 1 0 0 0 0 2 0 0 0 1
-Nghost: 668.75 ave 679 max 657 min
-Histogram: 1 0 0 0 0 1 1 0 0 1
-Neighs: 61085.5 ave 95363 max 24964 min
-Histogram: 1 0 0 1 0 0 0 1 0 1
+Nlocal: 250 ave 512 max 84 min
+Histogram: 1 0 2 0 0 0 0 0 0 1
+Nghost: 655.75 ave 784 max 433 min
+Histogram: 1 0 0 0 0 0 0 1 1 1
+Neighs: 61085.5 ave 111012 max 21779 min
+Histogram: 1 0 1 0 0 1 0 0 0 1
Total # of neighbors = 244342
Ave neighs/atom = 244.342
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.p2nfft.1 b/examples/USER/scafacos/log.27Nov18.scafacos.hsph.p2nfft.g++.1
similarity index 52%
rename from examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.p2nfft.1
rename to examples/USER/scafacos/log.27Nov18.scafacos.hsph.p2nfft.g++.1
index f8a85c6c6b..9fa1677017 100644
--- a/examples/USER/scafacos/log.08Aug18.scafacos.hsph.g++.p2nfft.1
+++ b/examples/USER/scafacos/log.27Nov18.scafacos.hsph.p2nfft.g++.1
@@ -1,13 +1,12 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Point dipoles in a 2d box
units lj
atom_style charge
-read_data data.hammersley_shphere
- orthogonal box = (-50.5 -50.5 -50.5) to (51.5 51.5 51.5)
+read_data data.hammersley_sphere
+ orthogonal box = (-51.5 -51.5 -51.5) to (51.5 51.5 51.5)
1 by 1 by 1 MPI processor grid
reading atoms ...
1000 atoms
@@ -47,51 +46,51 @@ Neighbor list info ...
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2
ghost atom cutoff = 2
- binsize = 1, bins = 102 102 102
+ binsize = 1, bins = 103 103 103
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair zero, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
-Per MPI rank memory allocation (min/avg/max) = 10.3 | 10.3 | 10.3 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step Temp E_pair E_mol TotEng Press
- 0 1.5 -0.62417787 0 1.6235721 0.0015678854
- 1 18.780041 -10.770002 0 17.371889 0.016718957
- 2 65.289192 -11.084705 0 86.751149 0.060353634
- 3 121.92987 -7.0625759 0 175.64933 0.11404974
- 4 185.78164 -5.8777511 0 272.51603 0.17462194
- 5 286.36221 -4.3820531 0 424.73172 0.26918925
- 6 481.42203 -4.3095567 0 717.10136 0.45274086
- 7 488.59165 -3.8685193 0 728.28607 0.45956865
- 8 497.85288 -3.0417938 0 742.99075 0.46838117
- 9 499.61619 -3.4190063 0 745.25585 0.46983349
- 10 502.63691 -2.8360951 0 750.36531 0.47280815
- 11 504.4847 -2.7628089 0 753.20751 0.47462802
- 12 506.54494 -2.8460319 0 756.21157 0.4765145
- 13 508.2722 -2.7309328 0 758.91497 0.47813761
- 14 510.57053 -2.6094792 0 762.48045 0.48031438
- 15 513.14804 -2.7150819 0 766.23726 0.48275234
- 16 515.78127 -2.3961749 0 770.50206 0.48526336
- 17 515.70267 -2.2982581 0 770.48219 0.48526619
- 18 515.70813 -2.1516075 0 770.63702 0.48530395
- 19 515.74908 -2.0581483 0 770.79185 0.48530979
- 20 515.70881 -1.892235 0 770.89742 0.48527104
-Loop time of 1.06008 on 1 procs for 20 steps with 1000 atoms
+ 0 1.5 -0.62417787 0 1.6235721 0.0015226607
+ 1 18.780041 -10.770002 0 17.371889 0.01623671
+ 2 65.289192 -11.084705 0 86.751149 0.058612772
+ 3 121.92987 -7.0625759 0 175.64933 0.11076005
+ 4 185.78164 -5.8777511 0 272.51603 0.16958509
+ 5 286.36221 -4.3820531 0 424.73172 0.26142466
+ 6 481.42203 -4.3095567 0 717.10136 0.43968184
+ 7 488.59165 -3.8685193 0 728.28608 0.44631269
+ 8 497.85288 -3.0417938 0 742.99075 0.45487102
+ 9 499.61619 -3.4190062 0 745.25585 0.45628145
+ 10 502.63691 -2.8360951 0 750.36531 0.45917031
+ 11 504.4847 -2.762809 0 753.20751 0.46093768
+ 12 506.54494 -2.846032 0 756.21156 0.46276975
+ 13 508.2722 -2.7309328 0 758.91496 0.46434604
+ 14 510.57052 -2.6094795 0 762.48045 0.46646002
+ 15 513.14804 -2.715082 0 766.23725 0.46882767
+ 16 515.78127 -2.396175 0 770.50206 0.47126626
+ 17 515.70267 -2.2982584 0 770.48219 0.47126901
+ 18 515.70813 -2.1516073 0 770.63702 0.47130567
+ 19 515.74908 -2.0581482 0 770.79185 0.47131134
+ 20 515.70881 -1.8922354 0 770.89742 0.47127371
+Loop time of 0.313936 on 1 procs for 20 steps with 1000 atoms
-Performance: 8150.306 tau/day, 18.866 timesteps/s
-100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 27521.533 tau/day, 63.707 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02
-Kspace | 0.91611 | 0.91611 | 0.91611 | 0.0 | 86.42
-Neigh | 0.14232 | 0.14232 | 0.14232 | 0.0 | 13.43
-Comm | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01
-Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.03
-Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.05
-Other | | 0.0003803 | | | 0.04
+Pair | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02
+Kspace | 0.27613 | 0.27613 | 0.27613 | 0.0 | 87.96
+Neigh | 0.037193 | 0.037193 | 0.037193 | 0.0 | 11.85
+Comm | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.02
+Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.07
+Modify | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.05
+Other | | 0.0001338 | | | 0.04
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -104,4 +103,4 @@ Total # of neighbors = 247817
Ave neighs/atom = 247.817
Neighbor list builds = 19
Dangerous builds = 18
-Total wall time: 0:00:01
+Total wall time: 0:00:00
diff --git a/examples/USER/scafacos/log.27Nov18.scafacos.hsph.p2nfft.g++.4 b/examples/USER/scafacos/log.27Nov18.scafacos.hsph.p2nfft.g++.4
new file mode 100644
index 0000000000..a41a3d9685
--- /dev/null
+++ b/examples/USER/scafacos/log.27Nov18.scafacos.hsph.p2nfft.g++.4
@@ -0,0 +1,106 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+# Point dipoles in a 2d box
+
+units lj
+atom_style charge
+
+read_data data.hammersley_sphere
+ orthogonal box = (-51.5 -51.5 -51.5) to (51.5 51.5 51.5)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 1000 atoms
+change_box all boundary f f f
+
+velocity all create 1.5 49893
+
+neighbor 1.0 bin
+neigh_modify delay 0
+
+fix 1 all nve
+
+# LAMMPS computes pairwise and long-range Coulombics
+
+#pair_style coul/long 3.0
+#pair_coeff * *
+#kspace_style pppm 1.0e-3
+
+# Scafacos computes entire long-range Coulombics
+# use dummy pair style to perform atom sorting
+
+pair_style zero 1.0
+pair_coeff * *
+
+#fix 2 all scafacos p3m tolerance field 0.001
+
+kspace_style scafacos p2nfft 0.001
+kspace_modify scafacos tolerance potential
+
+timestep 0.005
+thermo 1
+
+run 20
+Setting up ScaFaCoS with solver p2nfft ...
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 2
+ ghost atom cutoff = 2
+ binsize = 1, bins = 103 103 103
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair zero, perpetual
+ attributes: half, newton on
+ pair build: half/bin/atomonly/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.882 | 5.463 | 7.161 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 1.5 -0.62417787 0 1.6235721 0.0015226607
+ 1 18.780041 -10.770002 0 17.371889 0.01623671
+ 2 65.289192 -11.084705 0 86.751149 0.058612772
+ 3 121.92987 -7.0625759 0 175.64933 0.11076005
+ 4 185.78164 -5.8777511 0 272.51603 0.16958509
+ 5 286.36221 -4.3820531 0 424.73172 0.26142466
+ 6 481.42203 -4.3095567 0 717.10136 0.43968184
+ 7 488.59165 -3.8685193 0 728.28608 0.44631269
+ 8 497.85288 -3.0417938 0 742.99075 0.45487102
+ 9 499.61619 -3.4190062 0 745.25585 0.45628145
+ 10 502.63691 -2.8360951 0 750.36531 0.45917031
+ 11 504.4847 -2.762809 0 753.20751 0.46093768
+ 12 506.54494 -2.846032 0 756.21156 0.46276975
+ 13 508.2722 -2.7309328 0 758.91496 0.46434604
+ 14 510.57052 -2.6094795 0 762.48045 0.46646002
+ 15 513.14804 -2.715082 0 766.23725 0.46882767
+ 16 515.78127 -2.396175 0 770.50206 0.47126626
+ 17 515.70267 -2.2982584 0 770.48219 0.47126901
+ 18 515.70813 -2.1516073 0 770.63702 0.47130567
+ 19 515.74908 -2.0581482 0 770.79185 0.47131134
+ 20 515.70881 -1.8922354 0 770.89742 0.47127371
+Loop time of 0.283172 on 4 procs for 20 steps with 1000 atoms
+
+Performance: 30511.451 tau/day, 70.628 timesteps/s
+94.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 5.8413e-05 | 6.2227e-05 | 6.8665e-05 | 0.0 | 0.02
+Kspace | 0.2548 | 0.26559 | 0.27139 | 1.2 | 93.79
+Neigh | 0.0083673 | 0.014062 | 0.024744 | 5.3 | 4.97
+Comm | 0.0013778 | 0.0014804 | 0.0015941 | 0.2 | 0.52
+Output | 0.00029898 | 0.00072974 | 0.0017858 | 0.0 | 0.26
+Modify | 3.6001e-05 | 6.3002e-05 | 0.00013065 | 0.0 | 0.02
+Other | | 0.001181 | | | 0.42
+
+Nlocal: 250 ave 518 max 78 min
+Histogram: 1 0 1 1 0 0 0 0 0 1
+Nghost: 659 ave 791 max 430 min
+Histogram: 1 0 0 0 0 0 0 1 1 1
+Neighs: 61954.2 ave 115962 max 19730 min
+Histogram: 1 0 1 0 0 1 0 0 0 1
+
+Total # of neighbors = 247817
+Ave neighs/atom = 247.817
+Neighbor list builds = 19
+Dangerous builds = 18
+Total wall time: 0:00:00
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.1 b/examples/USER/scafacos/log.27Nov18.scafacos.p2nfft.g++.1
similarity index 80%
rename from examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.1
rename to examples/USER/scafacos/log.27Nov18.scafacos.p2nfft.g++.1
index 1876a0e52b..2993de6329 100644
--- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.1
+++ b/examples/USER/scafacos/log.27Nov18.scafacos.p2nfft.g++.1
@@ -1,5 +1,4 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Point dipoles in a 2d box
@@ -16,7 +15,7 @@ replicate 8 8 8
orthogonal box = (0 0 0) to (8 8 8)
1 by 1 by 1 MPI processor grid
4096 atoms
- Time spent = 0.00049448 secs
+ Time spent = 0.000288725 secs
velocity all create 1.5 49893
@@ -72,21 +71,21 @@ Step Temp E_pair E_mol TotEng Press
80 1.5033149 -1.7524495 0 0.50197233 10.46585
90 1.5108219 -1.7637095 0 0.50197005 10.515883
100 1.529239 -1.7913105 0 0.501988 10.638649
-Loop time of 18.1113 on 1 procs for 100 steps with 4096 atoms
+Loop time of 7.17417 on 1 procs for 100 steps with 4096 atoms
-Performance: 2385.257 tau/day, 5.521 timesteps/s
-100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 6021.602 tau/day, 13.939 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0014985 | 0.0014985 | 0.0014985 | 0.0 | 0.01
-Kspace | 18.079 | 18.079 | 18.079 | 0.0 | 99.82
+Pair | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.01
+Kspace | 7.1639 | 7.1639 | 7.1639 | 0.0 | 99.86
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.014229 | 0.014229 | 0.014229 | 0.0 | 0.08
-Output | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.00
-Modify | 0.011227 | 0.011227 | 0.011227 | 0.0 | 0.06
-Other | | 0.004455 | | | 0.02
+Comm | 0.0048451 | 0.0048451 | 0.0048451 | 0.0 | 0.07
+Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.00
+Modify | 0.0029933 | 0.0029933 | 0.0029933 | 0.0 | 0.04
+Other | | 0.001761 | | | 0.02
Nlocal: 4096 ave 4096 max 4096 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -99,4 +98,4 @@ Total # of neighbors = 524288
Ave neighs/atom = 128
Neighbor list builds = 0
Dangerous builds = 0
-Total wall time: 0:00:21
+Total wall time: 0:00:07
diff --git a/examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.4 b/examples/USER/scafacos/log.27Nov18.scafacos.p2nfft.g++.4
similarity index 79%
rename from examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.4
rename to examples/USER/scafacos/log.27Nov18.scafacos.p2nfft.g++.4
index bf4494df8b..19db90d822 100644
--- a/examples/USER/scafacos/log.08Aug18.scafacos.g++.p2nfft.4
+++ b/examples/USER/scafacos/log.27Nov18.scafacos.p2nfft.g++.4
@@ -1,5 +1,4 @@
-LAMMPS (2 Aug 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Point dipoles in a 2d box
@@ -16,7 +15,7 @@ replicate 8 8 8
orthogonal box = (0 0 0) to (8 8 8)
1 by 2 by 2 MPI processor grid
4096 atoms
- Time spent = 0.000260592 secs
+ Time spent = 0.000186443 secs
velocity all create 1.5 49893
@@ -72,21 +71,21 @@ Step Temp E_pair E_mol TotEng Press
80 1.5033149 -1.7524495 0 0.50197233 10.46585
90 1.5108219 -1.7637095 0 0.50197005 10.515883
100 1.529239 -1.7913105 0 0.501988 10.638649
-Loop time of 5.09997 on 4 procs for 100 steps with 4096 atoms
+Loop time of 2.28914 on 4 procs for 100 steps with 4096 atoms
-Performance: 8470.643 tau/day, 19.608 timesteps/s
-99.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 18871.750 tau/day, 43.685 timesteps/s
+98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.00069928 | 0.00071001 | 0.00073647 | 0.0 | 0.01
-Kspace | 5.0795 | 5.0796 | 5.0797 | 0.0 | 99.60
+Pair | 0.00019193 | 0.00020188 | 0.00020981 | 0.0 | 0.01
+Kspace | 2.2771 | 2.2771 | 2.2772 | 0.0 | 99.48
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.014101 | 0.014216 | 0.014331 | 0.1 | 0.28
-Output | 0.00030541 | 0.00033581 | 0.00039625 | 0.0 | 0.01
-Modify | 0.0030217 | 0.0030621 | 0.0030868 | 0.0 | 0.06
-Other | | 0.002036 | | | 0.04
+Comm | 0.0075378 | 0.007587 | 0.0076075 | 0.0 | 0.33
+Output | 0.00019574 | 0.00051248 | 0.0014374 | 0.0 | 0.02
+Modify | 0.0014074 | 0.0014608 | 0.0014906 | 0.1 | 0.06
+Other | | 0.002247 | | | 0.10
Nlocal: 1024 ave 1024 max 1024 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -99,4 +98,4 @@ Total # of neighbors = 524288
Ave neighs/atom = 128
Neighbor list builds = 0
Dangerous builds = 0
-Total wall time: 0:00:05
+Total wall time: 0:00:02
diff --git a/examples/USER/scafacos/log.27Nov18.scafacos.p3m.g++.1 b/examples/USER/scafacos/log.27Nov18.scafacos.p3m.g++.1
new file mode 100644
index 0000000000..92e85e072e
--- /dev/null
+++ b/examples/USER/scafacos/log.27Nov18.scafacos.p3m.g++.1
@@ -0,0 +1,102 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+# Point dipoles in a 2d box
+
+units lj
+atom_style charge
+
+read_data data.NaCl
+ orthogonal box = (0 0 0) to (1 1 1)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 8 atoms
+
+replicate 8 8 8
+ orthogonal box = (0 0 0) to (8 8 8)
+ 1 by 1 by 1 MPI processor grid
+ 4096 atoms
+ Time spent = 0.000295162 secs
+
+velocity all create 1.5 49893
+
+neighbor 1.0 bin
+neigh_modify delay 0
+
+fix 1 all nve
+
+# LAMMPS computes pairwise and long-range Coulombics
+
+#pair_style coul/long 3.0
+#pair_coeff * *
+#kspace_style pppm 1.0e-3
+
+# Scafacos computes entire long-range Coulombics
+# use dummy pair style to perform atom sorting
+
+pair_style zero 1.0
+pair_coeff * *
+
+#fix 2 all scafacos p3m tolerance field 0.001
+
+kspace_style scafacos p3m 0.001
+kspace_modify scafacos tolerance field
+
+timestep 0.005
+thermo 10
+
+run 100
+Setting up ScaFaCoS with solver p3m ...
+WARNING: Virial computation for P3M not available (src/USER-SCAFACOS/scafacos.cpp:104)
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 2
+ ghost atom cutoff = 2
+ binsize = 1, bins = 8 8 8
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair zero, perpetual
+ attributes: half, newton on
+ pair build: half/bin/atomonly/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.813 | 5.813 | 5.813 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 1.5 -1.7475754 0 0.5018753 11.99707
+ 10 1.5000018 -1.7475781 0 0.50187528 11.997085
+ 20 1.4999833 -1.7475525 0 0.50187314 11.996937
+ 30 1.4999008 -1.7474408 0 0.50186112 11.996277
+ 40 1.4997303 -1.7471984 0 0.5018478 11.994913
+ 50 1.4995294 -1.7469059 0 0.50183901 11.993306
+ 60 1.4995402 -1.7469269 0 0.50183416 11.993392
+ 70 1.50036 -1.7481582 0 0.50183238 11.99995
+ 80 1.5032409 -1.7524778 0 0.50183303 12.022991
+ 90 1.5107445 -1.7637255 0 0.50183801 12.083005
+ 100 1.5291568 -1.7913136 0 0.50186158 12.230268
+Loop time of 2.98343 on 1 procs for 100 steps with 4096 atoms
+
+Performance: 14479.957 tau/day, 33.518 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.01
+Kspace | 2.9729 | 2.9729 | 2.9729 | 0.0 | 99.65
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.005022 | 0.005022 | 0.005022 | 0.0 | 0.17
+Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01
+Modify | 0.003046 | 0.003046 | 0.003046 | 0.0 | 0.10
+Other | | 0.00182 | | | 0.06
+
+Nlocal: 4096 ave 4096 max 4096 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 9728 ave 9728 max 9728 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 524288 ave 524288 max 524288 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 524288
+Ave neighs/atom = 128
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:03
diff --git a/examples/USER/scafacos/log.27Nov18.scafacos.p3m.g++.4 b/examples/USER/scafacos/log.27Nov18.scafacos.p3m.g++.4
new file mode 100644
index 0000000000..18199eca16
--- /dev/null
+++ b/examples/USER/scafacos/log.27Nov18.scafacos.p3m.g++.4
@@ -0,0 +1,102 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+# Point dipoles in a 2d box
+
+units lj
+atom_style charge
+
+read_data data.NaCl
+ orthogonal box = (0 0 0) to (1 1 1)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 8 atoms
+
+replicate 8 8 8
+ orthogonal box = (0 0 0) to (8 8 8)
+ 1 by 2 by 2 MPI processor grid
+ 4096 atoms
+ Time spent = 0.000118017 secs
+
+velocity all create 1.5 49893
+
+neighbor 1.0 bin
+neigh_modify delay 0
+
+fix 1 all nve
+
+# LAMMPS computes pairwise and long-range Coulombics
+
+#pair_style coul/long 3.0
+#pair_coeff * *
+#kspace_style pppm 1.0e-3
+
+# Scafacos computes entire long-range Coulombics
+# use dummy pair style to perform atom sorting
+
+pair_style zero 1.0
+pair_coeff * *
+
+#fix 2 all scafacos p3m tolerance field 0.001
+
+kspace_style scafacos p3m 0.001
+kspace_modify scafacos tolerance field
+
+timestep 0.005
+thermo 10
+
+run 100
+Setting up ScaFaCoS with solver p3m ...
+WARNING: Virial computation for P3M not available (src/USER-SCAFACOS/scafacos.cpp:104)
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 2
+ ghost atom cutoff = 2
+ binsize = 1, bins = 8 8 8
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair zero, perpetual
+ attributes: half, newton on
+ pair build: half/bin/atomonly/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.008 | 4.008 | 4.008 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 1.5 -1.7475797 0 0.50187096 11.99707
+ 10 1.5000019 -1.7475825 0 0.50187094 11.997085
+ 20 1.4999837 -1.7475551 0 0.50187104 11.99694
+ 30 1.4999024 -1.7474348 0 0.50186949 11.996289
+ 40 1.4997328 -1.747187 0 0.50186299 11.994934
+ 50 1.499532 -1.7468958 0 0.50185295 11.993327
+ 60 1.4995421 -1.74692 0 0.50184401 11.993408
+ 70 1.5003611 -1.7481536 0 0.5018387 11.999959
+ 80 1.5032412 -1.7524745 0 0.50183679 12.022994
+ 90 1.510744 -1.763723 0 0.50183979 12.083002
+ 100 1.5291558 -1.7913123 0 0.5018614 12.23026
+Loop time of 1.10005 on 4 procs for 100 steps with 4096 atoms
+
+Performance: 39271.030 tau/day, 90.905 timesteps/s
+96.4% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.0002172 | 0.00022924 | 0.0002377 | 0.0 | 0.02
+Kspace | 1.0848 | 1.0849 | 1.085 | 0.0 | 98.62
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.010176 | 0.01062 | 0.01088 | 0.3 | 0.97
+Output | 0.00019169 | 0.0003345 | 0.00075459 | 0.0 | 0.03
+Modify | 0.001878 | 0.0018976 | 0.0019398 | 0.1 | 0.17
+Other | | 0.002097 | | | 0.19
+
+Nlocal: 1024 ave 1024 max 1024 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost: 5120 ave 5120 max 5120 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs: 131072 ave 131072 max 131072 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 524288
+Ave neighs/atom = 128
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:01
diff --git a/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.1 b/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.1
deleted file mode 100644
index e6d3b30cdb..0000000000
--- a/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.1
+++ /dev/null
@@ -1,284 +0,0 @@
-LAMMPS (22 Sep 2017)
-# biaxial NPT deformation of WCA fluid
-
-units lj
-atom_style atomic
-
-
-pair_style lj/cut 1.122562
-read_data data.wca
- orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
- 1 by 1 by 1 MPI processor grid
- reading atoms ...
- 500 atoms
- reading velocities ...
- 500 velocities
-pair_coeff 1 1 1.0 1.0
-pair_modify shift yes
-
-neighbor 0.5 bin
-neigh_modify delay 0
-
-change_box all triclinic
- triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0)
-
-# these commads show the different methods that may be used to impose
-# a constant stress through isotropic or anisotropic coupling
-fix 1 all npt/uef temp 0.722 0.722 0.5 iso 10 10 5 erate 0.5 0.5 ext z
-#fix 1 all npt/uef temp 0.722 0.722 0.5 z 10 10 5 erate 0.5 0.5 ext xyz
-
-fix 2 all momentum 100 linear 1 1 1
-
-#dump 1 all atom 25 dump.lammpstrj
-
-#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs
-
-thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3]
-
-thermo 50
-run 10000
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 1.62256
- ghost atom cutoff = 1.62256
- binsize = 0.811281, bins = 11 11 11
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair lj/cut, perpetual
- attributes: half, newton on
- pair build: half/bin/newton/tri
- stencil: half/bin/3d/newton/tri
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 2.742 | 2.742 | 2.742 Mbytes
-Step c_1_press[1] c_1_press[2] c_1_press[3]
- 0 6.3937851 7.0436438 6.4461087
- 50 7.9020345 7.303289 14.733929
- 100 8.3214325 8.385843 13.166247
- 150 5.7168419 5.6083988 9.7224198
- 200 3.8875348 4.0840705 7.9912973
- 250 4.2933724 4.2410519 7.7200953
- 300 4.5452314 4.2434949 8.6709832
- 350 5.446489 5.6166962 11.300536
- 400 6.0682558 5.7787878 12.106852
- 450 5.3884296 5.5066688 9.9100012
- 500 4.8046418 4.7115986 9.9769201
- 550 4.9043933 4.6240966 9.319336
- 600 4.6843238 4.9571246 9.5325487
- 650 5.1952989 5.195648 9.6187047
- 700 5.4163364 5.2938289 10.136655
- 750 5.6723178 5.0670261 11.415221
- 800 5.9379901 5.6402916 10.815209
- 850 5.0695389 5.3021432 10.742859
- 900 4.6498962 4.7111912 9.8453523
- 950 4.4811641 5.170132 9.421765
- 1000 4.7501483 4.2420772 9.3510803
- 1050 4.5973379 5.2046799 9.8632975
- 1100 4.7879562 4.9051316 9.8658626
- 1150 5.0528771 5.5048545 10.110913
- 1200 4.9926563 5.2482081 9.9610863
- 1250 4.8476232 4.8498859 9.5752989
- 1300 5.2932038 5.0594534 10.869545
- 1350 5.4720421 5.0830442 10.69386
- 1400 4.8175566 4.9863651 10.041898
- 1450 4.6307145 4.5615459 9.231299
- 1500 5.0296259 4.5433558 8.7180513
- 1550 4.8708444 5.1601014 10.256791
- 1600 5.5098593 5.316773 10.224386
- 1650 5.5055907 5.0516814 10.272037
- 1700 4.6965552 5.2436628 9.8272905
- 1750 5.0212307 4.740601 8.9738802
- 1800 4.7756351 5.199734 9.9929449
- 1850 4.7107092 5.177203 10.580427
- 1900 5.0935608 4.5286844 9.3036832
- 1950 4.8035855 4.894359 9.4423987
- 2000 4.5643937 4.7480477 9.4384251
- 2050 4.9314701 4.990414 10.151815
- 2100 5.9828824 5.8188026 12.262691
- 2150 5.5337303 5.4598468 10.136112
- 2200 4.892172 4.8699674 9.1629905
- 2250 4.5680591 4.5740533 9.5633545
- 2300 5.0023535 4.3948659 8.9645774
- 2350 5.2533056 4.9803884 10.255653
- 2400 5.3330196 5.3888322 10.021617
- 2450 5.2095527 4.8765336 10.135381
- 2500 5.221153 5.2974568 10.2493
- 2550 5.385331 5.0801192 10.490479
- 2600 5.3274988 5.0253548 10.147587
- 2650 4.718677 5.2710337 9.7549521
- 2700 4.5811521 4.6083971 8.1923164
- 2750 4.4743752 4.3319737 8.8690805
- 2800 5.0215013 5.2262961 9.8627954
- 2850 6.1005107 5.5994942 11.170661
- 2900 5.9673524 5.362124 10.401699
- 2950 5.5400849 5.7523993 10.292536
- 3000 4.9202636 5.1210431 10.125839
- 3050 4.5286487 5.3586164 9.8634322
- 3100 4.5719961 5.1615414 9.8027972
- 3150 5.4091919 4.8581943 9.96938
- 3200 5.522125 5.3564838 9.7638407
- 3250 4.9019062 5.2514758 9.2993079
- 3300 5.2375918 5.1439012 9.4313575
- 3350 4.750235 4.8692016 10.54193
- 3400 5.5793211 5.4184157 11.021389
- 3450 4.9022614 5.3166498 9.4629659
- 3500 4.6348617 4.4650979 9.0665548
- 3550 4.7922405 4.8961269 10.255446
- 3600 4.8914457 5.1158894 9.4736084
- 3650 5.062771 4.6725475 10.263484
- 3700 5.4842823 5.7793971 10.342915
- 3750 5.3136012 5.063065 10.398307
- 3800 4.9372149 4.9270414 9.5304748
- 3850 5.2144752 5.1716455 9.7575725
- 3900 5.0892665 5.1697057 9.918052
- 3950 5.1124507 5.354702 9.791366
- 4000 5.1255084 5.1143653 10.913101
- 4050 5.1891698 4.9913681 9.6871728
- 4100 4.7663368 4.2435014 8.3815668
- 4150 4.8060033 4.3415868 9.6553386
- 4200 4.8548303 4.8006768 9.5995801
- 4250 5.0976366 5.2683175 10.386444
- 4300 5.8921937 5.5134696 10.788143
- 4350 5.8323871 5.5255869 11.199128
- 4400 5.2464655 5.0005905 10.311055
- 4450 4.9264849 5.2499854 10.26702
- 4500 4.4431895 4.536981 8.7489096
- 4550 4.5180914 4.2080277 8.6525529
- 4600 5.1782188 5.1224059 10.683341
- 4650 5.4156233 4.8714464 10.473939
- 4700 5.3107669 5.224614 10.569391
- 4750 4.9538022 5.2509475 10.288918
- 4800 4.6976945 4.8107142 9.8299772
- 4850 5.1227936 5.0737571 10.440452
- 4900 4.7580514 4.6375995 9.1971008
- 4950 5.0647601 4.6470735 9.583131
- 5000 5.196231 5.7531491 10.409807
- 5050 5.6691323 5.7163652 12.335701
- 5100 5.3603738 5.4887106 10.961712
- 5150 4.455028 4.6494465 9.8096968
- 5200 4.7596912 4.4804896 9.3762885
- 5250 5.3144927 5.0113772 9.553101
- 5300 5.3445266 4.8262035 9.1220802
- 5350 5.1540657 5.5982676 10.765178
- 5400 5.1773418 5.2684381 10.452351
- 5450 4.8946859 5.3283747 9.8015564
- 5500 5.2009608 4.7183522 9.4558009
- 5550 5.4158589 5.5005458 10.539505
- 5600 4.7196831 5.4181991 9.6439249
- 5650 4.8333571 4.8601728 8.9350189
- 5700 5.4395698 4.9730096 10.669681
- 5750 5.2947443 5.6973259 10.020539
- 5800 5.4391993 5.5255143 10.264969
- 5850 4.9921388 5.2643827 10.217028
- 5900 5.0048643 4.7952641 8.9718929
- 5950 5.1843818 4.5987295 9.6858944
- 6000 5.0343993 4.946933 9.7436708
- 6050 4.6202714 5.3502658 10.752915
- 6100 5.6914422 5.3621964 10.281827
- 6150 5.1928763 5.9652686 10.923881
- 6200 5.0030409 5.2013891 10.056308
- 6250 4.9699876 5.2363753 9.9964211
- 6300 4.9129606 4.4558458 9.0419952
- 6350 4.6623958 4.4078264 8.528649
- 6400 4.9811441 5.1183207 10.261751
- 6450 5.3644017 5.5153937 10.401295
- 6500 5.6674981 5.7427566 11.928777
- 6550 5.1622364 5.3212928 10.067198
- 6600 4.5954278 5.1645397 10.16724
- 6650 4.9192712 5.0413326 9.95656
- 6700 4.6179845 4.5656214 9.3798952
- 6750 4.7287495 4.5071148 8.7890116
- 6800 4.8600442 4.8083512 10.245595
- 6850 5.0515531 5.1609272 10.553855
- 6900 5.1159742 5.1359869 10.594699
- 6950 4.8908884 5.0592418 9.5698704
- 7000 4.7654136 4.7530776 8.9439321
- 7050 4.779293 4.7534957 9.7244349
- 7100 5.2265831 5.6869073 10.32717
- 7150 5.4019177 5.15174 10.457567
- 7200 4.9817102 5.0596098 10.337574
- 7250 5.1836654 5.6065238 10.723108
- 7300 4.2916569 4.457143 8.5419099
- 7350 4.3906104 4.5439294 9.0805415
- 7400 4.998572 5.3386063 10.491418
- 7450 5.1109022 5.0506801 10.636116
- 7500 5.0248381 5.019932 10.217023
- 7550 5.0109265 5.1438717 9.9032426
- 7600 4.6628614 4.6204146 8.9459669
- 7650 4.8930717 5.0650009 10.049331
- 7700 4.9373454 5.6265835 10.210644
- 7750 5.5001067 5.3133253 10.667995
- 7800 5.0816102 5.0125753 10.591986
- 7850 4.9638046 5.1969015 9.9728333
- 7900 4.8438207 4.9217213 8.9978809
- 7950 4.7318805 4.6248537 8.6806596
- 8000 5.2808543 5.2892613 10.932535
- 8050 5.9609722 5.87087 10.47602
- 8100 5.2190231 5.6693244 11.244536
- 8150 5.3481127 5.2849903 10.222845
- 8200 4.7833053 4.7404657 9.2034474
- 8250 4.5461994 4.510467 10.294452
- 8300 4.6025175 4.8332817 8.7967546
- 8350 5.0389897 5.6642908 10.243402
- 8400 4.8414338 4.8925143 9.3653631
- 8450 5.5087429 4.7830361 10.831666
- 8500 5.2678146 5.1697789 9.9105782
- 8550 5.1211843 4.9097801 9.4165956
- 8600 5.8239149 5.0821022 10.803261
- 8650 5.3620154 5.5831747 11.16202
- 8700 5.1625813 4.8791404 10.537681
- 8750 4.5622461 5.0157549 10.013227
- 8800 4.4051517 5.0224553 9.6364273
- 8850 4.1711629 4.635617 8.5470244
- 8900 4.7049907 5.2458435 10.100728
- 8950 4.8568883 5.2360772 9.2306469
- 9000 5.0091899 5.2203574 10.718541
- 9050 5.1037824 4.9022451 10.24271
- 9100 5.0789015 4.9331454 9.173614
- 9150 5.3865455 5.3427553 11.40199
- 9200 5.5089482 5.9423232 10.976063
- 9250 5.1353552 5.0650262 10.040607
- 9300 4.6761948 4.9155175 9.6413722
- 9350 4.4780834 4.3934708 8.7049819
- 9400 4.2561799 4.7906324 9.046134
- 9450 5.6162819 5.2881846 9.9040868
- 9500 5.7554547 5.6111262 10.23849
- 9550 5.4230462 5.5656045 10.908006
- 9600 5.5045685 4.9818892 9.8929535
- 9650 5.0541481 5.0183351 9.5226021
- 9700 4.9712829 5.2395398 9.9996693
- 9750 5.0960017 5.4419775 10.914719
- 9800 5.0790688 5.6378474 10.00789
- 9850 4.9661747 5.114502 9.4585052
- 9900 5.0133498 4.7456254 9.4572653
- 9950 5.3318846 4.6643122 10.096292
- 10000 5.2227687 4.8924305 9.5894615
-Loop time of 4.78247 on 1 procs for 10000 steps with 500 atoms
-
-Performance: 903298.340 tau/day, 2090.968 timesteps/s
-99.2% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.73894 | 0.73894 | 0.73894 | 0.0 | 15.45
-Neigh | 2.9092 | 2.9092 | 2.9092 | 0.0 | 60.83
-Comm | 0.32306 | 0.32306 | 0.32306 | 0.0 | 6.76
-Output | 0.003392 | 0.003392 | 0.003392 | 0.0 | 0.07
-Modify | 0.6959 | 0.6959 | 0.6959 | 0.0 | 14.55
-Other | | 0.112 | | | 2.34
-
-Nlocal: 500 ave 500 max 500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 905 ave 905 max 905 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 3340 ave 3340 max 3340 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 3340
-Ave neighs/atom = 6.68
-Neighbor list builds = 4580
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:04
diff --git a/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.4 b/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.4
deleted file mode 100644
index 9be4413a96..0000000000
--- a/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.4
+++ /dev/null
@@ -1,284 +0,0 @@
-LAMMPS (22 Sep 2017)
-# biaxial NPT deformation of WCA fluid
-
-units lj
-atom_style atomic
-
-
-pair_style lj/cut 1.122562
-read_data data.wca
- orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
- 1 by 2 by 2 MPI processor grid
- reading atoms ...
- 500 atoms
- reading velocities ...
- 500 velocities
-pair_coeff 1 1 1.0 1.0
-pair_modify shift yes
-
-neighbor 0.5 bin
-neigh_modify delay 0
-
-change_box all triclinic
- triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0)
-
-# these commads show the different methods that may be used to impose
-# a constant stress through isotropic or anisotropic coupling
-fix 1 all npt/uef temp 0.722 0.722 0.5 iso 10 10 5 erate 0.5 0.5 ext z
-#fix 1 all npt/uef temp 0.722 0.722 0.5 z 10 10 5 erate 0.5 0.5 ext xyz
-
-fix 2 all momentum 100 linear 1 1 1
-
-#dump 1 all atom 25 dump.lammpstrj
-
-#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs
-
-thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3]
-
-thermo 50
-run 10000
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 1.62256
- ghost atom cutoff = 1.62256
- binsize = 0.811281, bins = 11 11 11
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair lj/cut, perpetual
- attributes: half, newton on
- pair build: half/bin/newton/tri
- stencil: half/bin/3d/newton/tri
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 2.71 | 2.71 | 2.71 Mbytes
-Step c_1_press[1] c_1_press[2] c_1_press[3]
- 0 6.3937851 7.0436438 6.4461087
- 50 7.9020345 7.303289 14.733929
- 100 8.3214325 8.385843 13.166247
- 150 5.7168419 5.6083988 9.7224198
- 200 3.8875348 4.0840705 7.9912973
- 250 4.2933724 4.2410519 7.7200953
- 300 4.5452314 4.2434949 8.6709832
- 350 5.446489 5.6166962 11.300536
- 400 6.0682558 5.7787878 12.106852
- 450 5.3884296 5.5066688 9.9100012
- 500 4.8046418 4.7115986 9.9769201
- 550 4.9043933 4.6240966 9.319336
- 600 4.6843238 4.9571246 9.5325487
- 650 5.1952989 5.195648 9.6187047
- 700 5.4163364 5.2938289 10.136655
- 750 5.6723178 5.0670261 11.415221
- 800 5.9379901 5.6402916 10.815209
- 850 5.0695389 5.3021432 10.742859
- 900 4.6498961 4.7111912 9.8453524
- 950 4.4811637 5.1701321 9.4217645
- 1000 4.750149 4.2420768 9.3510788
- 1050 4.5973376 5.2046787 9.8633025
- 1100 4.7879517 4.9051339 9.8658578
- 1150 5.0528775 5.5048671 10.110905
- 1200 4.9926841 5.2482049 9.9610519
- 1250 4.8475836 4.8499116 9.5753651
- 1300 5.2930219 5.0593566 10.869335
- 1350 5.4722342 5.0830411 10.693439
- 1400 4.8165803 4.9851498 10.04213
- 1450 4.6276458 4.5642988 9.2306141
- 1500 5.0196773 4.5470773 8.7204145
- 1550 4.878246 5.1583406 10.263895
- 1600 5.4921049 5.3126759 10.274755
- 1650 5.4363266 5.1708866 9.9880665
- 1700 4.9186005 5.2841155 9.5911223
- 1750 4.9105668 4.7112031 8.9221295
- 1800 4.9833291 4.886821 9.6573393
- 1850 5.0729703 4.8331712 10.094971
- 1900 5.7220173 5.9330299 10.580261
- 1950 5.3176022 5.7140521 11.11604
- 2000 5.3247727 5.5172893 10.622834
- 2050 5.2055235 4.8768078 9.9819356
- 2100 4.4604981 4.1427844 7.8106592
- 2150 4.4406592 4.8264893 9.6662695
- 2200 5.2350836 5.1039145 10.36006
- 2250 5.3777857 5.3274609 11.357157
- 2300 5.4888334 5.9555482 10.76346
- 2350 4.6122564 4.7356468 9.0833059
- 2400 4.6670237 4.4895588 9.0619648
- 2450 4.2201177 4.2558397 9.4898835
- 2500 5.452448 5.4336384 10.50224
- 2550 5.012581 5.316158 10.324517
- 2600 5.0880279 5.1264772 10.085103
- 2650 4.8885834 5.2368982 9.6002032
- 2700 5.1549266 5.3419678 11.335447
- 2750 5.497105 5.3643445 9.9990393
- 2800 4.8826744 4.9875712 10.125435
- 2850 4.8617121 5.1282348 9.5629401
- 2900 4.7883446 4.6187804 9.0562496
- 2950 4.7656266 5.1293592 10.693811
- 3000 5.2676745 5.110172 9.3512146
- 3050 4.5749222 4.8413907 10.311305
- 3100 5.0794819 5.265009 9.1598496
- 3150 5.2078869 5.1879882 10.412548
- 3200 5.0187616 4.6226213 9.7266174
- 3250 5.1541897 4.5157063 9.8355764
- 3300 5.0721396 5.3545282 10.174356
- 3350 5.3984495 5.3222207 10.008886
- 3400 5.1263226 5.1189192 10.361534
- 3450 5.1251845 4.8312752 9.6546597
- 3500 5.1133696 5.2646289 10.320765
- 3550 4.9884235 5.3861707 9.1944042
- 3600 5.196909 5.203186 10.085965
- 3650 5.4717592 5.2205442 10.251283
- 3700 5.4429771 5.3027898 11.385714
- 3750 5.5688484 5.5980199 10.558193
- 3800 4.5239453 4.7021545 8.952588
- 3850 4.6438079 4.6409958 9.3890154
- 3900 5.1108473 4.8787691 10.665694
- 3950 5.6398426 5.4386578 10.668189
- 4000 5.063697 4.9663173 10.513266
- 4050 4.8770847 4.4603573 9.8101845
- 4100 4.3950768 4.3579384 8.3402845
- 4150 4.3355402 5.0429352 10.323111
- 4200 4.7688478 5.051487 9.0632339
- 4250 4.9879366 5.3367146 10.409554
- 4300 5.4578199 5.4889206 10.418789
- 4350 5.6598068 5.4538572 10.842349
- 4400 5.3705312 5.3796871 10.430547
- 4450 4.663804 5.058851 9.2705923
- 4500 4.3439039 4.3523422 8.1747925
- 4550 4.5414802 4.3750772 9.2702452
- 4600 4.9216199 5.2897069 10.747727
- 4650 5.5154852 5.9628437 10.5168
- 4700 5.45199 5.382787 10.654544
- 4750 4.7525419 5.4701385 9.3189378
- 4800 5.3696365 4.6134207 9.4455676
- 4850 5.2444123 5.035993 9.4148435
- 4900 5.6006507 4.8536828 10.283579
- 4950 5.155711 4.978634 10.58973
- 5000 5.0854607 4.9853307 9.2414296
- 5050 5.1098462 4.7349164 9.8739001
- 5100 5.1989395 5.0217416 9.8780949
- 5150 5.612116 5.2165007 10.338464
- 5200 5.0571356 5.3109846 10.685262
- 5250 5.4832657 5.0371665 8.9420853
- 5300 4.5312549 4.9629392 8.2478064
- 5350 5.1617038 5.0533699 10.452218
- 5400 5.7873394 5.6776926 11.926526
- 5450 5.7002516 5.243239 10.940265
- 5500 4.7896799 4.898544 10.163856
- 5550 4.9155627 4.9567495 9.4445476
- 5600 4.2447343 4.5045912 8.7732992
- 5650 5.070197 4.7343938 9.9908239
- 5700 4.9609446 5.0901934 10.812786
- 5750 5.4001631 5.5552888 10.085896
- 5800 5.4209837 4.7153245 9.6865245
- 5850 4.9801041 5.180338 9.8930439
- 5900 5.3423595 5.2341361 10.294159
- 5950 5.683047 5.6830131 10.24313
- 6000 5.0618789 5.4533644 10.713412
- 6050 5.4034888 4.6341621 10.031976
- 6100 5.1934299 4.7525347 9.1287151
- 6150 5.0092398 4.806931 10.024305
- 6200 5.3046516 5.3083532 9.6396223
- 6250 5.2824046 4.7957557 10.305279
- 6300 5.3007029 5.0071874 11.175322
- 6350 5.1128883 4.990408 9.3439118
- 6400 5.0543602 4.9971378 9.8259954
- 6450 4.8843692 4.9116343 10.08132
- 6500 4.5966453 4.8042861 9.160272
- 6550 4.8510961 4.7096646 9.8009968
- 6600 5.658307 5.2330511 10.739519
- 6650 5.2374409 5.3241249 10.291779
- 6700 4.9006975 5.0036186 9.9872029
- 6750 5.2209104 5.1826025 9.5671875
- 6800 4.5238727 4.3070529 8.6072303
- 6850 4.2617247 4.7551571 9.7302077
- 6900 5.6499354 4.8714257 10.723511
- 6950 5.6881769 5.1800721 10.18134
- 7000 5.588834 5.0104896 10.304105
- 7050 4.9404045 4.8589121 9.7096741
- 7100 5.2208179 4.9339808 9.7737491
- 7150 5.4507842 5.046485 10.734783
- 7200 4.9737171 5.5760486 9.1627431
- 7250 4.5967409 4.750471 9.315832
- 7300 5.5147308 5.3202861 10.542679
- 7350 5.7730418 5.5363574 10.384376
- 7400 4.9879586 5.2837443 9.4485798
- 7450 5.1862431 4.8357842 10.017598
- 7500 5.4528245 5.1864957 10.941774
- 7550 5.4202434 5.1089468 10.128264
- 7600 4.8063537 4.8723653 9.0364984
- 7650 4.3144701 4.6148377 9.4939315
- 7700 4.9033831 5.5327473 9.9054613
- 7750 5.0693093 5.0768222 10.473081
- 7800 5.0591805 5.6009473 10.006225
- 7850 5.15269 5.468248 10.404619
- 7900 5.1971759 5.0615117 9.9614488
- 7950 4.9771238 4.886213 9.4730722
- 8000 4.7731123 5.1111433 9.9550597
- 8050 5.1655183 5.4432364 9.6649669
- 8100 5.4597006 5.4026039 11.631184
- 8150 5.3229643 5.4394219 9.9830611
- 8200 4.5420712 4.9359646 9.0121988
- 8250 4.5455108 4.3883996 10.304568
- 8300 5.219721 5.1571958 10.305462
- 8350 4.7291561 4.7391636 9.0768372
- 8400 5.3262934 5.8221591 11.065466
- 8450 4.7583026 5.2282086 10.291955
- 8500 4.9174536 4.5701979 10.140444
- 8550 4.459922 4.8293188 9.4438719
- 8600 4.7962584 4.5811071 9.5158666
- 8650 4.6097275 4.431952 9.4350505
- 8700 5.166554 5.2000584 11.162202
- 8750 5.2353596 5.1668944 10.829751
- 8800 5.3150111 4.9983333 9.8402224
- 8850 4.9571197 4.9196589 9.4880549
- 8900 4.902223 4.7539187 10.002425
- 8950 4.9531983 5.0517321 9.7838444
- 9000 5.4003802 4.9900303 10.550808
- 9050 4.9254643 5.0678701 10.24321
- 9100 4.9902263 4.9056928 9.0326566
- 9150 5.1003677 5.1555374 10.049056
- 9200 5.2358131 5.5834504 10.354698
- 9250 5.5781649 5.1188429 10.361369
- 9300 5.2100192 5.0737267 10.074694
- 9350 5.1462976 4.8010759 9.0279769
- 9400 5.0177693 5.4890092 10.03612
- 9450 5.2507957 5.541141 10.639854
- 9500 5.836784 4.9498236 10.288015
- 9550 5.4698183 5.8761209 10.979924
- 9600 5.0534023 5.0043428 10.436057
- 9650 4.3619773 4.5413125 9.047513
- 9700 4.3777508 4.7902251 8.9501908
- 9750 4.6851974 4.3152085 8.825764
- 9800 5.7312665 4.850913 10.247637
- 9850 6.2290614 5.5480801 10.934907
- 9900 6.0316892 6.1098926 11.562223
- 9950 5.6370814 5.3933342 11.148805
- 10000 4.6429923 5.0853156 9.4267693
-Loop time of 3.06414 on 4 procs for 10000 steps with 500 atoms
-
-Performance: 1409858.531 tau/day, 3263.561 timesteps/s
-99.4% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.27954 | 0.30916 | 0.3866 | 8.1 | 10.09
-Neigh | 1.0657 | 1.129 | 1.2853 | 8.5 | 36.85
-Comm | 0.56334 | 0.80526 | 0.89816 | 15.6 | 26.28
-Output | 0.0032749 | 0.0041527 | 0.006541 | 2.1 | 0.14
-Modify | 0.6522 | 0.67016 | 0.69843 | 2.1 | 21.87
-Other | | 0.1464 | | | 4.78
-
-Nlocal: 125 ave 130 max 122 min
-Histogram: 2 0 0 0 0 1 0 0 0 1
-Nghost: 459.75 ave 470 max 448 min
-Histogram: 1 0 0 0 0 1 1 0 0 1
-Neighs: 837 ave 867 max 811 min
-Histogram: 2 0 0 0 0 0 0 0 1 1
-
-Total # of neighbors = 3348
-Ave neighs/atom = 6.696
-Neighbor list builds = 4589
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:03
diff --git a/examples/USER/uef/npt_biaxial/log.27Nov18.npt_biaxial.g++.1 b/examples/USER/uef/npt_biaxial/log.27Nov18.npt_biaxial.g++.1
new file mode 100644
index 0000000000..640a28f9b5
--- /dev/null
+++ b/examples/USER/uef/npt_biaxial/log.27Nov18.npt_biaxial.g++.1
@@ -0,0 +1,285 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+# biaxial NPT deformation of WCA fluid
+
+units lj
+atom_style atomic
+
+
+pair_style lj/cut 1.122562
+read_data data.wca
+ orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 500 atoms
+ reading velocities ...
+ 500 velocities
+pair_coeff 1 1 1.0 1.0
+pair_modify shift yes
+
+neighbor 0.5 bin
+neigh_modify delay 0
+
+change_box all triclinic
+ triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0)
+
+# these commads show the different methods that may be used to impose
+# a constant stress through isotropic or anisotropic coupling
+fix 1 all npt/uef temp 0.722 0.722 0.5 iso 10 10 5 erate 0.5 0.5 ext z
+#fix 1 all npt/uef temp 0.722 0.722 0.5 z 10 10 5 erate 0.5 0.5 ext xyz
+
+fix 2 all momentum 100 linear 1 1 1
+
+#dump 1 all atom 25 dump.lammpstrj
+
+#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs
+
+thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3]
+
+thermo 50
+run 10000
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 1.62256
+ ghost atom cutoff = 1.62256
+ binsize = 0.811281, bins = 11 11 11
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/cut, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton/tri
+ stencil: half/bin/3d/newton/tri
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 2.742 | 2.742 | 2.742 Mbytes
+Step c_1_press[1] c_1_press[2] c_1_press[3]
+ 0 6.3937851 7.0436438 6.4461087
+ 50 7.9021894 7.3034499 14.734246
+ 100 8.3198606 8.3842654 13.16397
+ 150 5.7076656 5.5982431 9.7076087
+ 200 3.8796305 4.0770762 7.9770769
+ 250 4.2919032 4.238322 7.7197548
+ 300 4.5471904 4.2439152 8.6784073
+ 350 5.4499339 5.6138035 11.342244
+ 400 6.0971324 5.7822211 12.109875
+ 450 5.3647873 5.5491216 10.23872
+ 500 4.7330582 4.9093422 9.5012486
+ 550 4.7299281 4.8129828 8.9138674
+ 600 5.0292698 5.1135021 10.070768
+ 650 5.1900397 5.5845625 11.350623
+ 700 5.1727128 5.2582562 10.567787
+ 750 4.9027287 5.191078 10.36931
+ 800 4.388688 4.9604327 10.059407
+ 850 4.5645376 5.0369956 9.0534539
+ 900 4.5706965 4.6288161 9.4845585
+ 950 4.7846561 4.9221506 9.3307162
+ 1000 5.2833925 5.0190193 9.8590467
+ 1050 5.1489396 5.2489756 10.687019
+ 1100 5.7646259 5.602148 11.94447
+ 1150 4.9866799 5.6939822 10.344135
+ 1200 4.5833981 4.5773728 9.4777252
+ 1250 4.7783135 4.9004848 9.2356004
+ 1300 4.2398409 4.615078 8.7232141
+ 1350 5.0506617 5.1063295 8.9250218
+ 1400 5.7596032 5.6925832 11.16017
+ 1450 5.7463278 5.8799898 11.91113
+ 1500 5.4673173 5.8848951 11.6597
+ 1550 5.0514131 5.1189654 10.546707
+ 1600 4.9176147 4.1974593 8.7559871
+ 1650 4.7931674 4.0362562 9.2200844
+ 1700 4.7777009 4.60455 9.3914386
+ 1750 4.9917958 4.7710286 10.165995
+ 1800 5.2878704 5.5858079 11.379962
+ 1850 5.4762341 5.3559539 10.721841
+ 1900 4.6136909 4.5841745 9.7970945
+ 1950 4.6842216 4.6974096 9.4870028
+ 2000 5.184473 4.9322483 9.8842281
+ 2050 4.5704007 4.8389652 9.6076323
+ 2100 4.731755 5.1286396 9.6765813
+ 2150 4.9627984 5.2100464 10.411354
+ 2200 5.5505018 5.2407864 10.814884
+ 2250 5.1845435 5.3669868 10.41897
+ 2300 4.7670519 5.0308883 9.2387629
+ 2350 4.9576226 4.8044307 10.012093
+ 2400 4.8229281 5.4438547 10.382479
+ 2450 5.248646 5.0912182 9.6595448
+ 2500 4.5705024 5.2219593 9.7339159
+ 2550 4.8641037 4.8403069 10.837472
+ 2600 4.992522 4.9890222 10.285939
+ 2650 5.0975741 4.8716384 9.1436874
+ 2700 5.0915762 4.8597862 10.084163
+ 2750 5.2367693 5.3621151 9.0409101
+ 2800 5.622419 5.0745161 10.864692
+ 2850 5.4124822 5.1270063 10.529586
+ 2900 4.9512714 4.9771705 10.399134
+ 2950 4.9086056 5.0481759 10.175282
+ 3000 4.7222615 4.9375912 9.9580179
+ 3050 4.5538609 4.3906993 8.8014332
+ 3100 4.5597935 4.8460914 9.0447372
+ 3150 4.5797444 4.9881963 8.9865982
+ 3200 5.344343 5.9378413 10.300797
+ 3250 5.7394225 5.729666 10.393771
+ 3300 5.7241388 5.6422002 11.420378
+ 3350 5.7371735 5.5517544 10.421863
+ 3400 4.7912531 5.1087978 10.044837
+ 3450 4.7552647 5.1176239 9.4485297
+ 3500 4.6004309 4.3453595 8.9125932
+ 3550 4.9184353 5.1436174 9.7470471
+ 3600 5.1448379 5.4587206 10.165912
+ 3650 5.6421488 4.7860491 10.10303
+ 3700 5.3222064 4.9006491 9.5460889
+ 3750 5.092313 5.2169901 9.9356306
+ 3800 4.9801751 5.5561465 10.128499
+ 3850 5.3094304 5.3782291 10.264236
+ 3900 5.3126758 5.188821 11.351077
+ 3950 4.8915881 5.1644345 10.288019
+ 4000 4.5416371 4.6946129 9.3622014
+ 4050 4.5022234 4.4690638 10.012634
+ 4100 4.4299746 4.7336989 9.3569727
+ 4150 4.7581629 4.8536378 9.0409304
+ 4200 4.9710073 5.1630615 10.407298
+ 4250 5.6374144 5.4881368 10.247062
+ 4300 5.1408355 5.2940493 10.43495
+ 4350 5.3459236 6.1022236 11.70019
+ 4400 4.969296 5.3035229 9.0524362
+ 4450 4.6229598 4.8806514 8.8791459
+ 4500 4.9518994 4.9395758 9.7992747
+ 4550 4.7885188 5.4827408 10.569473
+ 4600 5.1209124 5.1413191 9.96529
+ 4650 4.642043 4.6618949 10.76236
+ 4700 5.1144846 5.499524 9.8381957
+ 4750 4.8799532 5.3405099 10.623812
+ 4800 4.6075583 4.9659041 9.7525443
+ 4850 4.5846434 4.5795043 8.9731754
+ 4900 4.9225237 4.7748458 9.9316644
+ 4950 4.9244884 5.2020183 10.120389
+ 5000 5.6517752 5.2456778 10.778682
+ 5050 5.690954 5.93441 11.019793
+ 5100 5.414263 4.9849471 10.286106
+ 5150 4.6403857 4.6021283 8.6873358
+ 5200 4.4356878 4.8433705 9.0391816
+ 5250 4.9737985 4.587079 9.9192911
+ 5300 5.8002123 5.311289 10.44249
+ 5350 5.307608 5.2150013 10.758409
+ 5400 5.5956239 5.7062478 10.239561
+ 5450 4.9762354 4.8541637 9.5752211
+ 5500 4.4187604 4.8494725 9.4936376
+ 5550 4.8266999 4.8436252 9.8148366
+ 5600 5.0972098 5.3722443 9.5084475
+ 5650 5.6753757 5.5321731 11.580265
+ 5700 5.4238765 5.7052353 10.573799
+ 5750 4.971213 4.7631056 10.309824
+ 5800 4.5834127 4.6186465 8.6771163
+ 5850 4.5848316 4.6314011 9.304245
+ 5900 4.9686648 4.9363314 9.20327
+ 5950 5.5225484 5.4699081 9.8202357
+ 6000 5.1154967 5.4159103 11.365369
+ 6050 6.2280757 5.9528656 10.896266
+ 6100 4.9952626 4.8579703 9.9255705
+ 6150 4.9072665 4.9180355 9.3070012
+ 6200 4.9980254 4.6451563 9.6882833
+ 6250 4.9274701 4.843916 9.248074
+ 6300 4.7151735 4.8269527 10.215966
+ 6350 5.3385638 4.9034159 10.242033
+ 6400 5.1869704 5.1267673 9.3800463
+ 6450 5.1033726 4.7937297 9.8448947
+ 6500 5.5449526 5.2691074 10.689638
+ 6550 5.2074561 5.060495 9.6009695
+ 6600 5.0396844 5.1516197 9.8904407
+ 6650 5.1593731 5.4506319 10.462558
+ 6700 4.5221329 4.5495865 8.9180743
+ 6750 4.5110386 4.5741907 9.3171993
+ 6800 4.7533826 4.876553 9.7084497
+ 6850 5.0605867 4.973688 9.662081
+ 6900 5.2087631 5.1959274 10.13267
+ 6950 5.6362175 5.6963964 11.29584
+ 7000 5.576673 5.9467144 11.050861
+ 7050 5.0264206 5.2946524 9.6572419
+ 7100 4.3402188 4.5108706 10.089382
+ 7150 4.3936062 4.7647229 10.059301
+ 7200 4.4855959 4.8454956 8.7993639
+ 7250 4.6376839 4.510911 9.34682
+ 7300 5.1789012 5.5962982 9.8488588
+ 7350 5.1642017 5.7861968 11.256613
+ 7400 5.579834 5.4968053 10.458099
+ 7450 5.149371 5.1220487 10.334194
+ 7500 4.8048448 5.3089412 9.5345436
+ 7550 4.2194278 4.6923534 8.8959444
+ 7600 4.6725406 5.0908615 10.476709
+ 7650 5.4411341 6.0356547 9.8581093
+ 7700 5.4495963 4.9208089 10.165184
+ 7750 5.0399074 5.1009352 9.9838045
+ 7800 5.5620123 5.44628 11.417925
+ 7850 4.9256715 4.8516742 9.6209317
+ 7900 4.5979669 4.4223413 9.3118322
+ 7950 4.7917041 4.1972832 9.5471092
+ 8000 5.1301858 4.9674852 10.424156
+ 8050 5.748976 5.406546 10.373017
+ 8100 5.3810447 5.4890332 10.586819
+ 8150 4.9586471 5.4037102 9.9944559
+ 8200 4.8044905 4.9263889 9.8245965
+ 8250 5.1890626 4.8840094 9.7558687
+ 8300 5.1432598 4.9320019 9.5772204
+ 8350 5.4751159 5.4465332 10.829543
+ 8400 5.2404265 5.8728396 10.05644
+ 8450 4.4832074 4.4327489 8.9569293
+ 8500 4.7544224 4.8037462 9.8855364
+ 8550 5.4523169 5.2905182 9.1832957
+ 8600 5.263837 5.5303415 10.025825
+ 8650 5.9855618 5.8626459 10.979494
+ 8700 5.5999724 6.0400058 10.170144
+ 8750 4.9578968 5.5337422 10.757767
+ 8800 4.9516411 5.0981136 10.107278
+ 8850 5.3097468 4.8852969 9.7556365
+ 8900 4.9022802 4.5332799 9.9128314
+ 8950 4.5798287 4.9654454 9.3983545
+ 9000 4.6863328 4.6733925 9.2061315
+ 9050 5.3305895 5.1208488 10.303653
+ 9100 5.2508029 4.9931355 10.111519
+ 9150 5.8456247 5.4272407 11.050285
+ 9200 5.5908453 4.9848894 10.085967
+ 9250 5.1045049 5.2151002 9.4749781
+ 9300 5.0960954 5.135387 10.252554
+ 9350 5.2143619 5.011559 10.041876
+ 9400 5.0022922 4.999297 9.9435905
+ 9450 4.5307558 4.8357118 9.2329515
+ 9500 5.2777602 4.9195148 9.6776364
+ 9550 5.4997839 5.5573251 10.338272
+ 9600 5.4457202 5.0366677 10.150373
+ 9650 4.8065991 4.8888395 9.4042123
+ 9700 4.6046806 4.9965077 10.156526
+ 9750 5.3833033 5.329118 10.51264
+ 9800 5.1963178 4.9792777 10.438061
+ 9850 5.3142717 5.2298222 10.296422
+ 9900 4.918227 5.1840342 9.0013389
+ 9950 4.5248956 4.7735581 8.9338178
+ 10000 5.3267032 4.9182263 10.19245
+Loop time of 3.73058 on 1 procs for 10000 steps with 500 atoms
+
+Performance: 1157997.888 tau/day, 2680.551 timesteps/s
+99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.52144 | 0.52144 | 0.52144 | 0.0 | 13.98
+Neigh | 2.2369 | 2.2369 | 2.2369 | 0.0 | 59.96
+Comm | 0.24337 | 0.24337 | 0.24337 | 0.0 | 6.52
+Output | 0.0015652 | 0.0015652 | 0.0015652 | 0.0 | 0.04
+Modify | 0.64512 | 0.64512 | 0.64512 | 0.0 | 17.29
+Other | | 0.0822 | | | 2.20
+
+Nlocal: 500 ave 500 max 500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 912 ave 912 max 912 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 3370 ave 3370 max 3370 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 3370
+Ave neighs/atom = 6.74
+Neighbor list builds = 4581
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:03
diff --git a/examples/USER/uef/npt_biaxial/log.27Nov18.npt_biaxial.g++.4 b/examples/USER/uef/npt_biaxial/log.27Nov18.npt_biaxial.g++.4
new file mode 100644
index 0000000000..65919b8955
--- /dev/null
+++ b/examples/USER/uef/npt_biaxial/log.27Nov18.npt_biaxial.g++.4
@@ -0,0 +1,285 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+# biaxial NPT deformation of WCA fluid
+
+units lj
+atom_style atomic
+
+
+pair_style lj/cut 1.122562
+read_data data.wca
+ orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 500 atoms
+ reading velocities ...
+ 500 velocities
+pair_coeff 1 1 1.0 1.0
+pair_modify shift yes
+
+neighbor 0.5 bin
+neigh_modify delay 0
+
+change_box all triclinic
+ triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0)
+
+# these commads show the different methods that may be used to impose
+# a constant stress through isotropic or anisotropic coupling
+fix 1 all npt/uef temp 0.722 0.722 0.5 iso 10 10 5 erate 0.5 0.5 ext z
+#fix 1 all npt/uef temp 0.722 0.722 0.5 z 10 10 5 erate 0.5 0.5 ext xyz
+
+fix 2 all momentum 100 linear 1 1 1
+
+#dump 1 all atom 25 dump.lammpstrj
+
+#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs
+
+thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3]
+
+thermo 50
+run 10000
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 1.62256
+ ghost atom cutoff = 1.62256
+ binsize = 0.811281, bins = 11 11 11
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/cut, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton/tri
+ stencil: half/bin/3d/newton/tri
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 2.71 | 2.71 | 2.71 Mbytes
+Step c_1_press[1] c_1_press[2] c_1_press[3]
+ 0 6.3937851 7.0436438 6.4461087
+ 50 7.9021894 7.3034499 14.734246
+ 100 8.3198606 8.3842654 13.16397
+ 150 5.7076656 5.5982431 9.7076087
+ 200 3.8796305 4.0770762 7.9770769
+ 250 4.2919032 4.238322 7.7197548
+ 300 4.5471904 4.2439152 8.6784073
+ 350 5.4499339 5.6138035 11.342244
+ 400 6.0971324 5.7822211 12.109875
+ 450 5.3647873 5.5491216 10.23872
+ 500 4.7330582 4.9093422 9.5012486
+ 550 4.7299281 4.8129828 8.9138674
+ 600 5.0292698 5.1135021 10.070768
+ 650 5.1900397 5.5845625 11.350623
+ 700 5.1727128 5.2582562 10.567787
+ 750 4.9027287 5.191078 10.36931
+ 800 4.388688 4.9604327 10.059407
+ 850 4.5645375 5.0369956 9.053454
+ 900 4.5706968 4.6288162 9.4845589
+ 950 4.7846558 4.9221509 9.3307157
+ 1000 5.2833916 5.0190189 9.8590443
+ 1050 5.1489424 5.2489801 10.687018
+ 1100 5.7646249 5.6021408 11.944487
+ 1150 4.9866349 5.6939763 10.344098
+ 1200 4.5834696 4.5773711 9.4777656
+ 1250 4.7782628 4.9003931 9.2354794
+ 1300 4.2398086 4.6156458 8.7235594
+ 1350 5.0516664 5.106151 8.925344
+ 1400 5.7599281 5.693153 11.161569
+ 1450 5.74929 5.8792255 11.905985
+ 1500 5.4770201 5.8663899 11.634664
+ 1550 5.0842872 5.0979505 10.526591
+ 1600 4.8431505 4.2339226 8.7429902
+ 1650 4.733907 4.1990477 9.0573593
+ 1700 5.2670297 4.8937733 9.5161206
+ 1750 5.0933882 5.0840957 10.003455
+ 1800 5.0762036 5.3282866 10.370587
+ 1850 5.5253602 5.8193463 11.162205
+ 1900 4.9830867 5.1984155 9.9505494
+ 1950 5.0833879 5.0020521 9.4919371
+ 2000 5.1066344 5.1579719 9.8668875
+ 2050 5.3988406 5.5046098 10.419135
+ 2100 5.2433191 5.1605828 10.335759
+ 2150 4.9353676 4.3373911 9.6748317
+ 2200 4.5278686 4.7876115 10.186293
+ 2250 5.3058781 5.1020131 10.807037
+ 2300 5.3049465 5.4198068 9.4589098
+ 2350 4.9691623 4.6449463 9.6883654
+ 2400 5.0591959 4.6871509 10.501085
+ 2450 5.6485626 5.7934938 10.40336
+ 2500 4.8529542 4.8645589 9.7522638
+ 2550 4.6185478 4.6833643 9.9536174
+ 2600 5.3007332 5.5198106 9.9052474
+ 2650 5.0990987 5.1565356 10.46545
+ 2700 4.7312547 4.9440008 9.8533728
+ 2750 5.1788563 5.2765759 10.151495
+ 2800 4.9110276 4.7663836 9.1840513
+ 2850 5.2237628 5.1726783 11.249313
+ 2900 5.2809505 5.5441058 10.201093
+ 2950 5.3076988 5.6051526 10.514995
+ 3000 5.1184905 5.5419286 10.601518
+ 3050 4.6911631 5.3808828 10.457661
+ 3100 4.8607911 4.9603546 9.4301575
+ 3150 4.5154241 4.2391572 8.793511
+ 3200 4.9225855 4.8553117 10.097738
+ 3250 5.2806657 5.0883118 10.019105
+ 3300 5.6211399 5.4189754 10.031345
+ 3350 5.3272587 5.3012125 10.511112
+ 3400 5.1537795 5.2751757 10.586364
+ 3450 4.9755489 4.7379757 9.5319067
+ 3500 4.639772 4.2724622 8.6134078
+ 3550 4.429646 4.4744424 9.6934076
+ 3600 4.7884194 5.0029165 10.298349
+ 3650 5.187187 5.3525308 10.776252
+ 3700 5.4484919 5.252409 10.249911
+ 3750 5.4023844 5.4702812 10.510152
+ 3800 5.5390275 5.5558904 11.637892
+ 3850 5.0607613 4.7094507 10.655553
+ 3900 4.7039017 4.6735214 9.2616315
+ 3950 4.4841881 4.177444 8.2781294
+ 4000 4.4476096 4.644048 9.2288327
+ 4050 5.3377013 5.4161214 10.327745
+ 4100 5.5088439 5.472021 10.160241
+ 4150 5.2563495 5.7227923 10.944344
+ 4200 5.7697457 5.9285173 11.01361
+ 4250 5.5588517 5.6191129 10.10097
+ 4300 4.7979693 5.160914 8.9640624
+ 4350 4.5787515 4.921702 9.3202685
+ 4400 4.7553573 4.6660054 9.1421637
+ 4450 5.1209721 5.6522 10.972614
+ 4500 5.4707365 5.73796 11.766141
+ 4550 5.3811545 5.1951701 10.080047
+ 4600 4.6186413 4.6707428 10.171706
+ 4650 4.5253667 4.2958906 8.357902
+ 4700 4.7727574 5.0615193 9.9593597
+ 4750 5.1177598 4.818905 10.331896
+ 4800 5.7793785 5.4309352 10.528804
+ 4850 5.2737538 5.3926071 10.911118
+ 4900 4.9248662 5.1161409 9.9553052
+ 4950 4.5438154 4.5542986 9.7231827
+ 5000 4.5792931 5.037416 9.4471877
+ 5050 5.4657934 4.6463368 10.525459
+ 5100 5.1929248 5.3150781 10.600995
+ 5150 5.2424553 5.6037815 11.400125
+ 5200 5.3554776 5.1462851 10.312698
+ 5250 4.5621722 4.6536715 8.9629186
+ 5300 4.3302701 4.0032142 8.2178001
+ 5350 4.4089902 4.4070826 9.98944
+ 5400 5.4923486 5.243049 9.8450519
+ 5450 5.9651716 5.7058525 10.868126
+ 5500 5.7119235 5.8769703 11.394999
+ 5550 5.2139995 5.1454474 11.033523
+ 5600 4.7379338 4.942432 9.4940872
+ 5650 4.5231066 4.4487457 8.7695323
+ 5700 4.708033 4.6389279 9.6186407
+ 5750 4.9251705 5.2008226 9.7552276
+ 5800 5.1820518 5.1298277 9.9062279
+ 5850 5.1682714 5.5417945 10.510452
+ 5900 5.3240541 5.447607 10.196406
+ 5950 5.0230117 5.2275764 10.023658
+ 6000 4.7808616 4.9572765 9.3874738
+ 6050 5.3665339 5.0259733 10.08598
+ 6100 4.3792707 4.498684 9.2981408
+ 6150 5.5644405 5.0701965 9.6641099
+ 6200 5.5089344 5.2024156 10.681185
+ 6250 5.2016449 5.1923702 10.58283
+ 6300 5.0820055 4.9044561 9.2080884
+ 6350 5.2807998 5.3178136 10.960667
+ 6400 5.2356859 5.3937694 10.444279
+ 6450 4.9141004 5.0424402 9.8583318
+ 6500 4.730159 4.3778519 8.3347658
+ 6550 4.4680692 4.1557934 8.2081388
+ 6600 5.1035106 5.5797859 10.011564
+ 6650 6.0395438 5.9206816 11.127476
+ 6700 5.8615491 6.3110504 11.394217
+ 6750 5.6633011 5.4526334 11.052886
+ 6800 5.0080995 5.057409 10.062444
+ 6850 4.7698449 4.6981695 9.4610313
+ 6900 4.7354667 4.37141 9.9744222
+ 6950 4.7911975 5.0203879 9.7662892
+ 7000 5.2428984 5.5119167 10.442666
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+ 7100 5.01603 5.0199261 10.21075
+ 7150 5.1231276 4.9029064 9.6731597
+ 7200 5.0505154 4.7700974 9.368416
+ 7250 4.5832902 4.862384 9.3573655
+ 7300 4.9754198 4.8922117 10.281497
+ 7350 5.3775547 5.0882575 9.6564673
+ 7400 4.7805076 5.1817965 10.671837
+ 7450 4.9477584 4.8112232 10.521294
+ 7500 5.0159196 4.5830513 10.315726
+ 7550 4.5457712 4.3742672 8.2750411
+ 7600 4.5562458 4.7579489 9.4828599
+ 7650 5.0911757 5.4088122 10.241168
+ 7700 5.8998331 5.158098 10.533196
+ 7750 5.2573341 5.6316362 11.582955
+ 7800 5.5208399 5.5724767 10.552019
+ 7850 4.2579682 4.4297565 9.0720476
+ 7900 4.4805314 4.2668697 8.5308736
+ 7950 5.0361726 4.7345663 9.053936
+ 8000 4.9653741 5.0377825 9.7367426
+ 8050 5.6899681 5.2423091 10.791377
+ 8100 5.7463021 5.7578506 10.412899
+ 8150 5.2759991 5.4104042 10.070985
+ 8200 5.458295 5.8367826 11.164512
+ 8250 5.0428079 5.1837655 9.9204724
+ 8300 4.6809536 4.5537928 9.4697904
+ 8350 4.8813528 4.8364418 10.099128
+ 8400 4.7682666 5.2049648 9.5798138
+ 8450 5.0663986 4.5988946 9.4560847
+ 8500 4.9165971 4.860584 9.5549796
+ 8550 5.3481259 5.3835901 10.844579
+ 8600 5.5975372 5.5878997 10.943816
+ 8650 4.3283508 4.7046268 8.8049918
+ 8700 5.089621 4.7172523 9.9647935
+ 8750 5.1012591 4.5471991 9.9327107
+ 8800 5.268596 5.2408733 10.867265
+ 8850 5.4760815 4.9428094 10.748623
+ 8900 4.6100656 5.146025 10.553286
+ 8950 4.4411237 5.0226732 9.6226103
+ 9000 4.3935196 4.591527 8.462486
+ 9050 4.5657639 4.7316578 10.336313
+ 9100 4.8547926 4.7683761 10.473456
+ 9150 5.2718858 5.1274542 9.4487204
+ 9200 5.6536596 5.0085121 10.538513
+ 9250 4.8978022 5.5399287 11.227994
+ 9300 5.1949276 5.2477679 9.4501652
+ 9350 4.614631 4.5123768 8.9589058
+ 9400 4.9004056 5.2279931 9.6976631
+ 9450 5.2069446 5.0233778 9.9944637
+ 9500 5.9550777 5.5494597 11.15982
+ 9550 5.0613169 5.0592065 9.7027551
+ 9600 5.1136537 4.826222 10.615866
+ 9650 4.7063369 5.1309647 9.3445464
+ 9700 5.03856 4.8819472 9.6814972
+ 9750 4.5600617 4.8391307 10.209608
+ 9800 4.9439503 4.9625294 10.613186
+ 9850 5.4817844 5.1051439 10.055569
+ 9900 5.0079108 4.8100264 9.0562123
+ 9950 4.8676477 4.6891998 9.3252737
+ 10000 4.9643649 5.9339432 10.816137
+Loop time of 1.53648 on 4 procs for 10000 steps with 500 atoms
+
+Performance: 2811615.788 tau/day, 6508.370 timesteps/s
+94.9% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.13145 | 0.13475 | 0.13936 | 0.9 | 8.77
+Neigh | 0.56509 | 0.57539 | 0.58617 | 1.2 | 37.45
+Comm | 0.34317 | 0.35857 | 0.37377 | 2.4 | 23.34
+Output | 0.0018919 | 0.0046901 | 0.012948 | 7.0 | 0.31
+Modify | 0.38306 | 0.39165 | 0.39657 | 0.8 | 25.49
+Other | | 0.07143 | | | 4.65
+
+Nlocal: 125 ave 128 max 122 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Nghost: 457.5 ave 468 max 453 min
+Histogram: 2 0 1 0 0 0 0 0 0 1
+Neighs: 850.75 ave 868 max 824 min
+Histogram: 1 0 0 0 0 1 0 0 0 2
+
+Total # of neighbors = 3403
+Ave neighs/atom = 6.806
+Neighbor list builds = 4589
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:01
diff --git a/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.1 b/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.1
deleted file mode 100644
index 2c13448192..0000000000
--- a/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.1
+++ /dev/null
@@ -1,281 +0,0 @@
-LAMMPS (22 Sep 2017)
-# uniaxial NVT deformation of WCA fluid
-
-units lj
-atom_style atomic
-
-
-pair_style lj/cut 1.122562
-read_data data.wca
- orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
- 1 by 1 by 1 MPI processor grid
- reading atoms ...
- 500 atoms
- reading velocities ...
- 500 velocities
-pair_coeff 1 1 1.0 1.0
-pair_modify shift yes
-
-neighbor 0.5 bin
-neigh_modify delay 0
-
-change_box all triclinic
- triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0)
-
-fix 1 all nvt/uef temp 0.722 0.722 0.5 erate -0.5 -0.5
-
-fix 2 all momentum 100 linear 1 1 1
-
-#dump 1 all atom 25 dump.lammpstrj
-
-#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs
-
-thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3]
-
-thermo 50
-run 10000
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 1.62256
- ghost atom cutoff = 1.62256
- binsize = 0.811281, bins = 11 11 11
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair lj/cut, perpetual
- attributes: half, newton on
- pair build: half/bin/newton/tri
- stencil: half/bin/3d/newton/tri
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 2.742 | 2.742 | 2.742 Mbytes
-Step c_1_press[1] c_1_press[2] c_1_press[3]
- 0 6.3937851 7.0436438 6.4461087
- 50 10.369902 10.999889 6.5437384
- 100 12.411384 13.145871 7.8892802
- 150 12.88182 12.114068 7.5155182
- 200 10.375571 10.979773 6.5624056
- 250 10.158901 10.251273 5.4525068
- 300 10.011314 9.8371382 5.4031393
- 350 9.4890008 9.7992108 5.054963
- 400 9.1715116 9.2647886 4.9600208
- 450 9.8495961 9.3353483 4.986786
- 500 9.5903809 8.576173 4.8252116
- 550 8.8057509 9.7152078 4.9089022
- 600 8.9743682 10.031277 4.8924072
- 650 10.233852 9.3059527 5.1977058
- 700 9.2361906 9.6439971 5.0923763
- 750 10.449751 9.5911465 5.2548714
- 800 9.8366857 9.9873885 4.9456956
- 850 10.266351 9.9620134 5.0602713
- 900 9.6325813 9.3910946 5.1466624
- 950 9.1911919 9.1519006 4.8275345
- 1000 9.2871712 9.8508501 5.2674099
- 1050 9.7052035 10.291793 5.160359
- 1100 9.9425552 10.361827 5.5520484
- 1150 10.377563 10.26588 5.5997436
- 1200 9.6368269 10.354413 5.4137873
- 1250 9.2071055 9.1706334 4.9800411
- 1300 9.7140516 8.7257777 4.8536943
- 1350 10.145983 9.8247797 4.8921813
- 1400 9.1998975 9.6935675 5.2269871
- 1450 9.4838136 8.9035726 4.6867121
- 1500 9.066389 9.811658 4.8875316
- 1550 10.007083 9.8946118 5.204609
- 1600 9.722137 9.9291588 5.326712
- 1650 9.7424614 9.6995966 5.3577819
- 1700 9.7185135 9.5922931 5.385856
- 1750 9.6368481 8.1414594 5.0046079
- 1800 9.8065782 9.6798036 4.92473
- 1850 9.0463737 10.024205 5.6495695
- 1900 9.0774484 10.527582 5.0363426
- 1950 9.1691461 10.049703 4.8517514
- 2000 9.7619602 10.049532 5.2088038
- 2050 9.9203348 9.8056395 5.7699852
- 2100 9.1455665 9.5864018 5.1410542
- 2150 8.8501135 9.7917307 5.141824
- 2200 9.1433685 9.8168548 5.1742441
- 2250 9.3248968 10.454532 5.5456356
- 2300 10.210505 9.361499 5.0935226
- 2350 9.5041186 9.598986 5.2451005
- 2400 8.968896 9.2811921 4.7799868
- 2450 9.8201159 10.133892 4.9981817
- 2500 9.4421084 9.7875766 5.4124809
- 2550 9.6410643 9.9148309 5.0603288
- 2600 9.3810676 9.5346849 5.3233836
- 2650 9.2340337 8.7233538 5.0361302
- 2700 9.405597 9.7848488 4.7537042
- 2750 9.9447412 9.2366502 4.9736459
- 2800 10.189443 9.452684 5.624362
- 2850 9.6680124 9.0941543 5.0101469
- 2900 8.4350889 9.1595018 4.7706866
- 2950 9.0056117 9.3498593 4.7655963
- 3000 9.4795416 9.7400747 5.4705868
- 3050 9.6605264 9.4558374 5.1240166
- 3100 9.681451 9.7966554 5.3174458
- 3150 9.7887528 9.7371194 4.9349103
- 3200 9.9720054 9.5592538 5.2306417
- 3250 10.185023 9.9436037 5.4127312
- 3300 9.9670676 9.6069307 5.026261
- 3350 9.0090411 9.5975249 4.8881019
- 3400 9.6535707 9.748683 4.9933873
- 3450 9.7774977 9.7570511 4.8512619
- 3500 9.7250053 10.36386 5.4057249
- 3550 9.567788 9.773413 5.3936671
- 3600 9.2094148 9.0211247 5.2328675
- 3650 9.3512098 9.73407 4.576624
- 3700 9.159074 9.2611591 5.2996448
- 3750 9.4772798 8.9792211 5.1007079
- 3800 9.3898357 9.1150609 5.2126508
- 3850 9.2466312 9.1460651 4.867472
- 3900 9.9316993 9.3061137 5.1219265
- 3950 9.2550913 9.780254 5.371885
- 4000 10.005356 9.7328972 5.2535791
- 4050 9.5228242 9.5134113 5.4181393
- 4100 9.576808 10.082425 5.1272491
- 4150 10.20265 9.6667058 5.529118
- 4200 9.9443671 10.09427 5.6163734
- 4250 9.4956875 9.9462818 5.0820085
- 4300 10.350144 10.003702 5.1621505
- 4350 10.119486 9.8691507 5.4913457
- 4400 9.4991604 10.516185 5.2512264
- 4450 9.0812854 9.2835603 5.1695714
- 4500 9.7538478 8.5298834 4.5954607
- 4550 9.8920394 9.3581299 5.202587
- 4600 9.2694921 9.3338291 5.201958
- 4650 10.925818 9.5062049 4.8694531
- 4700 11.020014 10.130224 5.582409
- 4750 9.5005142 9.3571561 5.456739
- 4800 9.6670147 9.6628702 5.0451252
- 4850 9.134147 9.1308788 4.7950594
- 4900 9.7466206 8.6171443 4.8716275
- 4950 9.0397505 9.1996036 5.2010502
- 5000 9.6898652 9.8914655 5.3959279
- 5050 10.06771 9.7523891 5.3690408
- 5100 10.000963 9.6279379 5.4077384
- 5150 9.8686159 10.179702 5.0686824
- 5200 9.8866247 9.725152 5.4350049
- 5250 9.2068346 10.214424 5.3187713
- 5300 9.713992 9.8069045 5.496359
- 5350 9.423852 9.364085 5.2144606
- 5400 9.4350241 9.5584633 5.0339001
- 5450 10.555124 10.784922 5.1938072
- 5500 9.4147344 10.33187 5.4360602
- 5550 9.8514653 9.6575827 5.4959779
- 5600 9.3138107 9.6592624 4.941387
- 5650 9.1224809 8.7112257 5.0435936
- 5700 8.8289158 10.749686 4.8916132
- 5750 9.7200279 10.030606 5.2033161
- 5800 9.8439873 9.6289015 5.5131934
- 5850 9.6257294 9.4128988 4.9196038
- 5900 9.7490214 9.5776313 5.0301815
- 5950 9.1430855 10.108944 5.1406243
- 6000 9.3358644 9.5633737 4.9787073
- 6050 9.4432774 8.9464304 5.1466052
- 6100 8.8878373 9.5048946 4.9190238
- 6150 9.6451898 9.2419823 5.0159841
- 6200 9.5042173 8.9414307 5.2634247
- 6250 9.0896505 9.7230651 5.3340322
- 6300 8.8100599 8.8781352 5.4117914
- 6350 9.3104601 9.0233294 5.3136432
- 6400 9.368101 9.6387362 4.7833216
- 6450 10.334343 9.8384149 5.3606204
- 6500 9.8824036 10.022627 6.0857086
- 6550 9.7034443 10.026765 5.17604
- 6600 9.3757845 9.899268 5.2301359
- 6650 10.540821 10.4343 5.5287065
- 6700 9.6317649 9.8923579 5.6045768
- 6750 9.5982772 10.07897 5.1221451
- 6800 10.239883 10.189967 5.3167447
- 6850 10.017271 9.7680902 5.229621
- 6900 9.6200416 10.129301 5.1998759
- 6950 9.0361417 8.923798 5.1652612
- 7000 9.3153521 9.063054 4.6860773
- 7050 8.6434091 9.0363436 4.7811975
- 7100 9.4955395 9.3830541 5.022538
- 7150 9.3392402 9.1847119 5.1544622
- 7200 9.4676321 9.8370036 4.8854442
- 7250 9.5115882 10.350324 4.9780525
- 7300 9.6025583 9.6247917 5.473794
- 7350 9.8919524 10.049446 4.9816931
- 7400 9.6814319 9.9410894 5.265078
- 7450 9.4130955 10.191436 5.2531256
- 7500 9.8114668 8.8461635 5.0562894
- 7550 10.321567 9.4730124 5.2043655
- 7600 9.5059024 9.8330367 5.0749721
- 7650 10.067084 10.606423 5.5598818
- 7700 10.896159 10.084281 5.5159718
- 7750 9.754306 10.162301 5.2475876
- 7800 9.7278145 9.801009 5.0685504
- 7850 9.8639905 10.323104 5.2458864
- 7900 9.7246799 9.1377357 5.1841319
- 7950 10.381792 9.6977533 5.0977386
- 8000 9.7265224 9.2999829 4.7925571
- 8050 9.5203288 9.3144956 4.7539211
- 8100 9.6900973 9.6614063 5.304712
- 8150 9.713677 9.9154149 4.8178575
- 8200 9.4733597 9.8948632 5.036112
- 8250 9.7783036 9.9554334 5.3355682
- 8300 9.4034783 9.9156801 5.5539279
- 8350 9.2984025 9.2013949 5.0753991
- 8400 9.9299078 9.6166801 5.115776
- 8450 9.526737 9.3312125 4.7800587
- 8500 9.581956 10.065906 4.9756092
- 8550 9.2767953 9.326006 5.3024978
- 8600 9.799968 8.4660845 5.0199109
- 8650 9.8985354 10.127852 4.9098064
- 8700 8.7952691 10.521133 5.6840528
- 8750 9.8299997 9.5588553 5.3085734
- 8800 9.0811776 9.5704532 5.1684993
- 8850 9.8303571 9.7618932 5.1251259
- 8900 9.9238794 9.9654863 5.2999683
- 8950 10.851304 9.9682289 5.4133763
- 9000 9.5523794 9.1890766 5.1469144
- 9050 9.7461948 8.9611236 4.9490826
- 9100 10.138917 9.6757567 5.0473544
- 9150 9.4869835 9.4786575 5.0142464
- 9200 10.263518 10.079135 5.1493398
- 9250 9.8691684 9.0908275 5.3221203
- 9300 9.8586707 9.4177643 5.1525265
- 9350 9.3375816 9.9167208 5.4846207
- 9400 9.5603903 9.4813199 4.6237495
- 9450 10.30892 9.5217736 5.6163214
- 9500 9.327949 9.9831649 4.8923915
- 9550 9.8421656 9.3202702 5.3352046
- 9600 8.8543704 9.4556702 4.6430041
- 9650 10.103399 9.2161072 4.8658062
- 9700 9.507811 9.9647378 5.227369
- 9750 9.4988096 8.9942893 5.2491418
- 9800 9.8007958 9.234452 5.1740203
- 9850 9.6029685 10.076042 5.023107
- 9900 9.4035691 10.13782 5.2775777
- 9950 9.6517135 10.355994 5.3035779
- 10000 9.9157616 9.7741952 5.5269431
-Loop time of 3.47119 on 1 procs for 10000 steps with 500 atoms
-
-Performance: 1244529.812 tau/day, 2880.856 timesteps/s
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.53077 | 0.53077 | 0.53077 | 0.0 | 15.29
-Neigh | 2.219 | 2.219 | 2.219 | 0.0 | 63.93
-Comm | 0.21866 | 0.21866 | 0.21866 | 0.0 | 6.30
-Output | 0.0027909 | 0.0027909 | 0.0027909 | 0.0 | 0.08
-Modify | 0.41956 | 0.41956 | 0.41956 | 0.0 | 12.09
-Other | | 0.08042 | | | 2.32
-
-Nlocal: 500 ave 500 max 500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 908 ave 908 max 908 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 3489 ave 3489 max 3489 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 3489
-Ave neighs/atom = 6.978
-Neighbor list builds = 4567
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:03
diff --git a/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.4 b/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.4
deleted file mode 100644
index 276eb2f443..0000000000
--- a/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.4
+++ /dev/null
@@ -1,281 +0,0 @@
-LAMMPS (22 Sep 2017)
-# uniaxial NVT deformation of WCA fluid
-
-units lj
-atom_style atomic
-
-
-pair_style lj/cut 1.122562
-read_data data.wca
- orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
- 1 by 2 by 2 MPI processor grid
- reading atoms ...
- 500 atoms
- reading velocities ...
- 500 velocities
-pair_coeff 1 1 1.0 1.0
-pair_modify shift yes
-
-neighbor 0.5 bin
-neigh_modify delay 0
-
-change_box all triclinic
- triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0)
-
-fix 1 all nvt/uef temp 0.722 0.722 0.5 erate -0.5 -0.5
-
-fix 2 all momentum 100 linear 1 1 1
-
-#dump 1 all atom 25 dump.lammpstrj
-
-#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs
-
-thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3]
-
-thermo 50
-run 10000
-Neighbor list info ...
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 1.62256
- ghost atom cutoff = 1.62256
- binsize = 0.811281, bins = 11 11 11
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair lj/cut, perpetual
- attributes: half, newton on
- pair build: half/bin/newton/tri
- stencil: half/bin/3d/newton/tri
- bin: standard
-Per MPI rank memory allocation (min/avg/max) = 2.71 | 2.71 | 2.71 Mbytes
-Step c_1_press[1] c_1_press[2] c_1_press[3]
- 0 6.3937851 7.0436438 6.4461087
- 50 10.369902 10.999889 6.5437384
- 100 12.411384 13.145871 7.8892802
- 150 12.88182 12.114068 7.5155182
- 200 10.375571 10.979773 6.5624056
- 250 10.158901 10.251273 5.4525068
- 300 10.011314 9.8371382 5.4031393
- 350 9.4890008 9.7992108 5.054963
- 400 9.1715116 9.2647886 4.9600208
- 450 9.8495961 9.3353483 4.986786
- 500 9.5903809 8.576173 4.8252116
- 550 8.8057509 9.7152078 4.9089022
- 600 8.9743682 10.031277 4.8924072
- 650 10.233852 9.3059527 5.1977058
- 700 9.2361906 9.6439971 5.0923762
- 750 10.449751 9.5911465 5.2548714
- 800 9.8366858 9.9873885 4.9456956
- 850 10.266351 9.9620134 5.0602713
- 900 9.6325811 9.3910947 5.1466627
- 950 9.1911906 9.1518996 4.8275336
- 1000 9.2871726 9.8508561 5.2674079
- 1050 9.7052019 10.291782 5.1603609
- 1100 9.9425827 10.361848 5.5520588
- 1150 10.37757 10.265891 5.5997246
- 1200 9.6367069 10.354451 5.4138749
- 1250 9.2075006 9.1705136 4.9806417
- 1300 9.7126123 8.7247301 4.8528533
- 1350 10.146034 9.8319205 4.8958266
- 1400 9.19638 9.7052094 5.2332913
- 1450 9.4667073 8.9014702 4.7073387
- 1500 9.0949401 9.8381729 4.8904182
- 1550 10.068959 9.8096692 5.1613658
- 1600 10.131443 9.7086921 5.0913546
- 1650 9.9557572 9.9183989 5.2635245
- 1700 9.3820418 8.6135867 4.9395498
- 1750 8.9486365 9.3433293 5.2674469
- 1800 10.352322 10.354432 5.3335153
- 1850 8.9629784 9.6172224 5.0824828
- 1900 8.5429652 9.749815 5.1577895
- 1950 8.9828002 8.9631646 5.0948426
- 2000 9.4171989 9.7122117 5.1386251
- 2050 9.767299 9.6146113 4.8965319
- 2100 10.049399 10.02243 5.3856622
- 2150 9.2639644 10.09669 5.3020322
- 2200 9.1916162 10.841127 5.0271109
- 2250 9.9859708 8.519568 5.24568
- 2300 9.9462279 9.5850706 5.0632906
- 2350 9.8043011 9.7605126 5.3148323
- 2400 9.089818 9.6474522 5.0012486
- 2450 9.655874 9.3255636 4.8291262
- 2500 9.0259445 9.3074827 5.1593031
- 2550 9.1610478 9.7356492 5.0741161
- 2600 9.3153881 9.3936949 5.4830363
- 2650 9.6212696 9.598252 4.7172875
- 2700 9.318906 9.665656 5.1917527
- 2750 9.6613838 9.7106796 5.1843146
- 2800 10.231844 9.9407641 4.6940455
- 2850 10.008093 9.2781076 5.2624957
- 2900 10.464168 9.808666 5.1457978
- 2950 9.7080601 9.6972304 5.406456
- 3000 9.6851209 10.050737 5.1198394
- 3050 8.9093581 9.213428 5.233108
- 3100 8.8098921 9.6607476 4.9625331
- 3150 8.6608386 9.7503441 5.0737533
- 3200 9.7004403 9.6748778 5.0734462
- 3250 10.077054 10.318711 5.3233841
- 3300 10.63887 9.4901739 5.516542
- 3350 10.232909 9.3407073 5.4989967
- 3400 9.8854134 9.9542625 5.1982468
- 3450 9.9388203 9.3394716 4.8135833
- 3500 9.2514026 9.5857527 5.4605449
- 3550 8.3940282 9.0549836 4.6951548
- 3600 8.7696659 9.6262816 4.6302087
- 3650 9.0695173 8.8520895 5.0814723
- 3700 9.4700744 9.2777557 4.6825004
- 3750 9.0221844 9.3407486 5.3984156
- 3800 9.1478369 9.1420043 5.3024474
- 3850 9.2652818 9.700053 5.3355364
- 3900 10.248456 9.2480211 5.2375956
- 3950 9.8259922 9.6130415 5.5978761
- 4000 9.404877 9.7931698 5.3767927
- 4050 10.131713 9.7047295 5.2964594
- 4100 9.8128638 9.4253237 5.5308166
- 4150 10.25183 9.1333595 5.1957555
- 4200 10.449736 9.295762 4.7863033
- 4250 9.7304858 9.4482515 5.356439
- 4300 9.2773777 9.4110855 4.9879246
- 4350 8.9325082 9.3429549 5.0410132
- 4400 9.2603855 9.7905381 4.7436126
- 4450 8.7600443 9.9160722 5.196316
- 4500 9.0824514 10.036035 4.873051
- 4550 9.3884333 9.6644343 5.1154951
- 4600 9.8181676 9.6385118 5.3639835
- 4650 9.1574799 9.5386974 4.7487094
- 4700 10.275911 9.5383553 5.1084297
- 4750 9.2476854 9.3353591 5.4773008
- 4800 9.3422407 9.1931821 4.9210291
- 4850 9.9033126 9.6443642 5.1334553
- 4900 9.8469467 9.6836455 5.5101146
- 4950 10.211229 9.760253 5.0151668
- 5000 9.3256273 10.109873 5.4129479
- 5050 9.9704879 9.8504809 5.2191163
- 5100 9.4820718 9.711504 4.9633504
- 5150 9.2952171 9.6955742 5.3214246
- 5200 9.8400791 9.4763906 4.9149518
- 5250 10.080112 9.5634741 5.1701348
- 5300 9.4221014 9.8149742 5.3605931
- 5350 8.8228402 10.121343 5.3192212
- 5400 9.7318719 10.508763 5.0044083
- 5450 8.7429847 9.6583774 5.033313
- 5500 9.9243256 10.239521 5.2956506
- 5550 9.6088558 9.8555986 5.359257
- 5600 10.904352 10.72033 5.7874034
- 5650 9.4774477 9.7246962 5.596949
- 5700 9.8527139 9.2188245 4.6518586
- 5750 9.7932375 9.2763721 4.6663307
- 5800 9.5630073 9.1704583 5.4784197
- 5850 10.159996 9.5206168 5.0012706
- 5900 9.1667978 9.6891715 5.1959301
- 5950 9.2194131 9.2170699 5.1653264
- 6000 9.5917124 9.2038051 5.1004966
- 6050 9.4141124 9.9166471 5.0535712
- 6100 10.231166 9.7746591 5.2399634
- 6150 9.6054192 9.34446 5.0711646
- 6200 9.9279645 8.9546561 5.4698039
- 6250 9.1581437 8.95439 4.9336111
- 6300 8.9257232 9.0665473 5.188718
- 6350 9.7685695 9.0822789 4.8454457
- 6400 9.5140226 9.5073414 5.3420644
- 6450 9.5379198 9.3316002 5.1940338
- 6500 10.216584 9.8982859 5.2790157
- 6550 10.221286 10.913585 5.4521496
- 6600 10.925166 10.088055 5.2079758
- 6650 10.012501 9.3870455 5.1740433
- 6700 10.176139 9.4869588 5.3783369
- 6750 9.2819415 8.1431975 4.8256476
- 6800 9.790723 9.7932943 5.3602927
- 6850 9.1327199 9.8354267 5.1356642
- 6900 9.240909 9.3854618 5.1767268
- 6950 10.652806 9.4355671 5.1314851
- 7000 9.1676917 10.055501 5.2824651
- 7050 9.6486488 9.1063089 4.9596976
- 7100 9.3733678 9.5875095 5.0882285
- 7150 9.282243 9.354934 4.6752644
- 7200 8.7370777 10.1445 5.0217245
- 7250 9.563419 9.929442 5.1720916
- 7300 9.9128346 9.2426863 5.3595023
- 7350 9.9319949 9.9479477 5.4844629
- 7400 9.4671739 9.2380048 5.3274217
- 7450 9.7531193 9.4075641 4.9426738
- 7500 10.331422 9.4704554 5.3036636
- 7550 8.7724434 9.663179 4.9492563
- 7600 10.222748 9.1674852 4.8135992
- 7650 9.5288583 8.5866929 5.0342955
- 7700 8.8832847 8.8035037 4.6184473
- 7750 9.4847076 9.7969656 5.0035855
- 7800 9.2782486 9.1283641 5.3151299
- 7850 8.962989 8.7729872 5.0374817
- 7900 9.6336556 9.4975426 4.9832641
- 7950 10.125279 10.044247 5.2740873
- 8000 9.9705097 9.6925988 5.2344188
- 8050 9.7836318 9.5794261 4.9174534
- 8100 10.79561 10.04809 5.1604639
- 8150 9.7261726 10.372878 5.3083843
- 8200 10.338569 10.08189 5.6555172
- 8250 9.7833315 9.9834209 5.3790753
- 8300 9.5857944 9.6052323 5.0689289
- 8350 9.6706688 9.6189242 4.7725678
- 8400 10.570423 9.5786093 5.1894242
- 8450 9.6514599 10.168359 5.0733592
- 8500 10.273682 9.9179284 5.4014563
- 8550 9.3120287 10.146837 4.9895115
- 8600 9.511943 9.644112 5.462624
- 8650 10.380674 9.1117114 5.156727
- 8700 10.068596 8.7687113 5.1440814
- 8750 9.2484971 9.2477678 4.9318794
- 8800 9.7298469 8.9480303 5.1151321
- 8850 9.7299502 10.415138 4.7902908
- 8900 10.966912 10.732962 5.4793574
- 8950 10.328384 9.9501313 5.6238396
- 9000 9.7385041 9.8319224 5.1926497
- 9050 9.7971055 9.5740203 5.1111302
- 9100 9.7789727 9.9281901 5.1786549
- 9150 9.9306964 9.3360599 4.9524547
- 9200 9.8798841 10.240752 5.1691344
- 9250 10.185445 9.4934917 4.9188964
- 9300 8.9184663 8.9349408 4.8079511
- 9350 9.6552187 9.9846949 4.9619969
- 9400 10.304306 9.2298208 5.2822855
- 9450 9.8379613 10.041703 5.4186514
- 9500 10.221443 9.5342818 4.8929802
- 9550 9.9723047 10.072856 5.4169676
- 9600 9.3923879 9.2984387 5.4452785
- 9650 8.9072589 9.7482374 4.7835208
- 9700 9.8370121 10.205922 5.0385145
- 9750 9.4274542 9.4653248 5.6340681
- 9800 9.7668106 9.3265705 5.3154126
- 9850 10.422549 10.362922 5.361592
- 9900 9.6264407 9.9790162 5.6381052
- 9950 10.35018 9.8853593 5.2639184
- 10000 9.6190853 9.7903758 5.1583115
-Loop time of 1.32471 on 4 procs for 10000 steps with 500 atoms
-
-Performance: 3261084.476 tau/day, 7548.807 timesteps/s
-98.4% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.1301 | 0.13489 | 0.13886 | 0.9 | 10.18
-Neigh | 0.5654 | 0.575 | 0.5883 | 1.3 | 43.41
-Comm | 0.35135 | 0.37147 | 0.38856 | 2.4 | 28.04
-Output | 0.0028336 | 0.0032777 | 0.004292 | 1.0 | 0.25
-Modify | 0.16328 | 0.16711 | 0.17231 | 0.8 | 12.61
-Other | | 0.07297 | | | 5.51
-
-Nlocal: 125 ave 128 max 122 min
-Histogram: 1 1 0 0 0 0 0 0 1 1
-Nghost: 477 ave 489 max 469 min
-Histogram: 2 0 0 0 0 1 0 0 0 1
-Neighs: 861 ave 877 max 848 min
-Histogram: 1 0 1 0 0 1 0 0 0 1
-
-Total # of neighbors = 3444
-Ave neighs/atom = 6.888
-Neighbor list builds = 4560
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:01
diff --git a/examples/USER/uef/nvt_uniaxial/log.27Nov18.nvt_uniaxial.g++.1 b/examples/USER/uef/nvt_uniaxial/log.27Nov18.nvt_uniaxial.g++.1
new file mode 100644
index 0000000000..0d97a3793a
--- /dev/null
+++ b/examples/USER/uef/nvt_uniaxial/log.27Nov18.nvt_uniaxial.g++.1
@@ -0,0 +1,282 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+# uniaxial NVT deformation of WCA fluid
+
+units lj
+atom_style atomic
+
+
+pair_style lj/cut 1.122562
+read_data data.wca
+ orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 500 atoms
+ reading velocities ...
+ 500 velocities
+pair_coeff 1 1 1.0 1.0
+pair_modify shift yes
+
+neighbor 0.5 bin
+neigh_modify delay 0
+
+change_box all triclinic
+ triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0)
+
+fix 1 all nvt/uef temp 0.722 0.722 0.5 erate -0.5 -0.5
+
+fix 2 all momentum 100 linear 1 1 1
+
+#dump 1 all atom 25 dump.lammpstrj
+
+#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs
+
+thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3]
+
+thermo 50
+run 10000
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 1.62256
+ ghost atom cutoff = 1.62256
+ binsize = 0.811281, bins = 11 11 11
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/cut, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton/tri
+ stencil: half/bin/3d/newton/tri
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 2.742 | 2.742 | 2.742 Mbytes
+Step c_1_press[1] c_1_press[2] c_1_press[3]
+ 0 6.3937851 7.0436438 6.4461087
+ 50 10.369902 10.999889 6.5437384
+ 100 12.411384 13.145871 7.8892802
+ 150 12.88182 12.114068 7.5155182
+ 200 10.375571 10.979773 6.5624056
+ 250 10.158901 10.251273 5.4525068
+ 300 10.011314 9.8371382 5.4031393
+ 350 9.4890008 9.7992108 5.054963
+ 400 9.1715116 9.2647886 4.9600208
+ 450 9.8495961 9.3353483 4.986786
+ 500 9.5903809 8.576173 4.8252116
+ 550 8.8057509 9.7152078 4.9089022
+ 600 8.9743682 10.031277 4.8924072
+ 650 10.233852 9.3059527 5.1977058
+ 700 9.2361906 9.6439971 5.0923763
+ 750 10.449751 9.5911465 5.2548714
+ 800 9.8366857 9.9873885 4.9456956
+ 850 10.266351 9.9620134 5.0602713
+ 900 9.6325813 9.3910946 5.1466624
+ 950 9.1911919 9.1519006 4.8275345
+ 1000 9.2871712 9.8508501 5.2674099
+ 1050 9.7052036 10.291793 5.1603591
+ 1100 9.9425548 10.361827 5.5520486
+ 1150 10.377563 10.265879 5.5997431
+ 1200 9.6368288 10.354415 5.413788
+ 1250 9.2071084 9.1706343 4.9800415
+ 1300 9.7140475 8.725759 4.8536998
+ 1350 10.145943 9.8247688 4.8921964
+ 1400 9.1998769 9.6934121 5.2269945
+ 1450 9.4838819 8.9036871 4.6868425
+ 1500 9.0660596 9.8119073 4.8875027
+ 1550 10.008516 9.8942392 5.2035321
+ 1600 9.7143761 9.9244983 5.3261192
+ 1650 9.7387193 9.6991715 5.3519995
+ 1700 9.7244046 9.6152132 5.3981523
+ 1750 9.5710027 8.0741432 4.9456613
+ 1800 9.9774654 9.6678929 4.9160721
+ 1850 9.8364707 9.6445265 5.314823
+ 1900 9.1249414 9.9271775 5.1286354
+ 1950 9.6652829 9.0384584 5.2340419
+ 2000 9.5265979 10.26158 5.2813427
+ 2050 9.9173922 9.5527322 4.8940699
+ 2100 9.9415753 9.8016834 5.4442305
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+ 2500 9.2703657 9.7375808 4.9579591
+ 2550 9.1967438 10.010085 4.9842759
+ 2600 9.5606002 10.387986 5.7530846
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+ 3050 9.4620827 9.8701001 5.0220394
+ 3100 9.1559748 9.5498091 5.1765241
+ 3150 10.100442 9.8148718 5.2819275
+ 3200 9.6668354 9.470653 5.3759397
+ 3250 9.3371207 9.3274667 4.9318779
+ 3300 9.091848 9.5112327 5.2200157
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+ 9450 10.096601 9.7576279 5.1541738
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+ 9900 9.3504492 9.4905057 4.8533019
+ 9950 10.121028 9.4893638 5.0876648
+ 10000 9.6330262 9.8877889 5.255801
+Loop time of 3.55576 on 1 procs for 10000 steps with 500 atoms
+
+Performance: 1214931.314 tau/day, 2812.341 timesteps/s
+98.4% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.48327 | 0.48327 | 0.48327 | 0.0 | 13.59
+Neigh | 2.239 | 2.239 | 2.239 | 0.0 | 62.97
+Comm | 0.24938 | 0.24938 | 0.24938 | 0.0 | 7.01
+Output | 0.0024805 | 0.0024805 | 0.0024805 | 0.0 | 0.07
+Modify | 0.49693 | 0.49693 | 0.49693 | 0.0 | 13.98
+Other | | 0.08466 | | | 2.38
+
+Nlocal: 500 ave 500 max 500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 894 ave 894 max 894 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 3473 ave 3473 max 3473 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 3473
+Ave neighs/atom = 6.946
+Neighbor list builds = 4571
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:03
diff --git a/examples/USER/uef/nvt_uniaxial/log.27Nov18.nvt_uniaxial.g++.4 b/examples/USER/uef/nvt_uniaxial/log.27Nov18.nvt_uniaxial.g++.4
new file mode 100644
index 0000000000..475aa9a02d
--- /dev/null
+++ b/examples/USER/uef/nvt_uniaxial/log.27Nov18.nvt_uniaxial.g++.4
@@ -0,0 +1,282 @@
+LAMMPS (27 Nov 2018)
+ using 1 OpenMP thread(s) per MPI task
+# uniaxial NVT deformation of WCA fluid
+
+units lj
+atom_style atomic
+
+
+pair_style lj/cut 1.122562
+read_data data.wca
+ orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 500 atoms
+ reading velocities ...
+ 500 velocities
+pair_coeff 1 1 1.0 1.0
+pair_modify shift yes
+
+neighbor 0.5 bin
+neigh_modify delay 0
+
+change_box all triclinic
+ triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0)
+
+fix 1 all nvt/uef temp 0.722 0.722 0.5 erate -0.5 -0.5
+
+fix 2 all momentum 100 linear 1 1 1
+
+#dump 1 all atom 25 dump.lammpstrj
+
+#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs
+
+thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3]
+
+thermo 50
+run 10000
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 1.62256
+ ghost atom cutoff = 1.62256
+ binsize = 0.811281, bins = 11 11 11
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/cut, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton/tri
+ stencil: half/bin/3d/newton/tri
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 2.71 | 2.71 | 2.71 Mbytes
+Step c_1_press[1] c_1_press[2] c_1_press[3]
+ 0 6.3937851 7.0436438 6.4461087
+ 50 10.369902 10.999889 6.5437384
+ 100 12.411384 13.145871 7.8892802
+ 150 12.88182 12.114068 7.5155182
+ 200 10.375571 10.979773 6.5624056
+ 250 10.158901 10.251273 5.4525068
+ 300 10.011314 9.8371382 5.4031393
+ 350 9.4890008 9.7992108 5.054963
+ 400 9.1715116 9.2647886 4.9600208
+ 450 9.8495961 9.3353483 4.986786
+ 500 9.5903809 8.576173 4.8252116
+ 550 8.8057509 9.7152078 4.9089022
+ 600 8.9743682 10.031277 4.8924072
+ 650 10.233852 9.3059527 5.1977058
+ 700 9.2361906 9.6439971 5.0923762
+ 750 10.449751 9.5911465 5.2548714
+ 800 9.8366858 9.9873884 4.9456956
+ 850 10.266351 9.9620134 5.0602713
+ 900 9.6325811 9.3910947 5.1466627
+ 950 9.1911905 9.1518997 4.8275336
+ 1000 9.2871725 9.8508562 5.2674079
+ 1050 9.7052017 10.291782 5.1603605
+ 1100 9.9425819 10.36185 5.552059
+ 1150 10.377567 10.265893 5.5997253
+ 1200 9.6367074 10.354441 5.4138714
+ 1250 9.2075345 9.1705121 4.9806597
+ 1300 9.7125304 8.7247864 4.8527961
+ 1350 10.146279 9.8320637 4.8957733
+ 1400 9.1958551 9.7053733 5.2334299
+ 1450 9.4652827 8.9011309 4.7064679
+ 1500 9.097059 9.8376542 4.8890705
+ 1550 10.073762 9.8105951 5.1618299
+ 1600 10.132035 9.7140421 5.0910485
+ 1650 9.9272143 9.8919667 5.1764704
+ 1700 9.387078 8.5379185 4.9433787
+ 1750 9.2411549 9.6783579 5.1290917
+ 1800 10.111692 9.9975429 4.96325
+ 1850 9.4723913 9.3032011 5.0282162
+ 1900 9.1909638 9.8626554 4.9377276
+ 1950 9.5697796 9.7975713 4.8435878
+ 2000 9.8478931 9.0884861 5.2329856
+ 2050 9.4412451 9.3925057 5.0522524
+ 2100 9.9067445 9.8587735 4.979452
+ 2150 10.200525 9.3061345 5.2583418
+ 2200 9.7020113 9.5542846 5.5306109
+ 2250 9.6915356 10.520416 5.3194622
+ 2300 9.2391264 9.464931 5.0772628
+ 2350 10.054609 9.7850417 5.653202
+ 2400 9.3803459 9.4323134 4.7562131
+ 2450 9.1007052 9.6904074 5.2520835
+ 2500 9.2586085 9.1371198 5.1371392
+ 2550 9.091608 9.3685259 5.1482359
+ 2600 8.9237293 9.0406832 5.2104216
+ 2650 9.7360268 9.2519429 5.0398315
+ 2700 9.9929147 9.036125 4.9901821
+ 2750 9.2907663 9.3352821 4.9289845
+ 2800 9.5368804 10.008157 4.8400379
+ 2850 9.278721 9.5887435 5.3877385
+ 2900 9.6424072 9.329667 4.6934542
+ 2950 9.1689315 9.9502359 5.2742219
+ 3000 9.6407238 9.6896783 5.4236624
+ 3050 9.4180757 9.6335563 4.9475952
+ 3100 9.3014748 9.8883475 5.3334153
+ 3150 9.2596884 9.3730863 4.7044615
+ 3200 9.4852847 10.063705 5.1115729
+ 3250 9.5837854 9.8570045 5.2152566
+ 3300 10.4346 9.5070868 5.3051491
+ 3350 9.2432868 9.1515564 5.1465518
+ 3400 9.9697276 9.4093982 4.82531
+ 3450 10.209003 10.231731 5.0156036
+ 3500 10.308668 10.368321 5.8799821
+ 3550 9.4034117 9.7554506 5.2690776
+ 3600 9.3545829 8.9994226 5.0278441
+ 3650 8.7888087 9.1237694 5.0935882
+ 3700 9.0666265 9.1732984 4.877327
+ 3750 9.4200226 8.6735321 4.8452306
+ 3800 9.465348 9.4091671 5.0179
+ 3850 8.9727774 9.0192234 4.8767313
+ 3900 9.436289 10.157156 5.269109
+ 3950 8.5421593 9.4062573 5.2140073
+ 4000 9.3051483 8.8716005 4.7590488
+ 4050 9.0535105 9.1280971 5.1646893
+ 4100 9.5480831 10.259875 5.1875536
+ 4150 9.9237867 10.269757 5.6394637
+ 4200 9.7126407 9.5984958 5.2415146
+ 4250 10.12528 9.5182979 5.5850325
+ 4300 8.9818181 9.144527 5.0107697
+ 4350 9.3098797 9.8024806 4.8397827
+ 4400 9.2427164 9.699184 5.1366641
+ 4450 9.9356359 10.651145 5.1151886
+ 4500 9.7524551 9.9912434 5.2412686
+ 4550 10.078703 9.5328151 5.2060043
+ 4600 9.3983698 9.6152 4.9376041
+ 4650 9.9963375 9.5887427 4.9306202
+ 4700 10.012303 9.7114835 5.0668394
+ 4750 9.6449888 9.496676 5.299027
+ 4800 9.7912528 9.6515788 5.1308053
+ 4850 10.063515 9.4960168 5.2149877
+ 4900 9.5951954 9.2870056 4.928229
+ 4950 10.20955 10.184708 5.2096074
+ 5000 10.732623 9.8250159 5.3978002
+ 5050 10.439323 9.6161959 4.9561115
+ 5100 10.26424 9.4611487 5.6919308
+ 5150 9.4638719 9.8167726 5.1475905
+ 5200 9.8482876 9.4899672 5.1930896
+ 5250 9.7150245 9.6183215 4.920446
+ 5300 8.722617 9.3382522 4.7819079
+ 5350 9.0836368 9.4113687 5.1447731
+ 5400 9.6207733 9.5737842 5.0414277
+ 5450 9.3552951 9.3288804 5.2373326
+ 5500 9.2143176 9.024929 4.6883468
+ 5550 10.372758 9.1381198 4.8012855
+ 5600 9.5520148 9.7896053 5.1547238
+ 5650 9.6980784 10.951142 5.0241161
+ 5700 10.611679 9.6523346 5.5326608
+ 5750 9.1742649 9.6494073 5.5851624
+ 5800 9.953586 9.9617747 4.7007718
+ 5850 10.702009 11.067871 5.1330231
+ 5900 9.8673283 9.7543507 5.2206639
+ 5950 10.16692 10.060199 5.0400651
+ 6000 9.9341281 9.6212713 5.1712869
+ 6050 9.9281773 9.4342521 5.4660461
+ 6100 9.567855 9.7513309 4.7343918
+ 6150 8.795041 9.9236745 5.0766601
+ 6200 8.692139 9.1845134 5.1633685
+ 6250 9.0701253 9.7521268 4.8172065
+ 6300 9.4583102 9.3188937 5.1569152
+ 6350 8.6428721 9.2062944 4.9110217
+ 6400 9.3818856 9.4262935 4.9271667
+ 6450 9.4895013 9.5741062 5.0173634
+ 6500 9.9822263 9.1903289 5.4171946
+ 6550 10.010639 9.4613863 5.6106556
+ 6600 8.847069 9.180382 5.0007521
+ 6650 8.8684678 9.3900848 4.6876604
+ 6700 9.7575413 10.054084 4.6587676
+ 6750 10.115414 9.4226624 5.4854908
+ 6800 9.8529501 9.4369048 5.2366418
+ 6850 10.25008 10.202239 4.929119
+ 6900 10.405896 10.46272 5.2636294
+ 6950 9.3342275 9.9980868 5.4788629
+ 7000 9.9933544 9.3374018 4.8181134
+ 7050 10.115734 10.072388 5.6490688
+ 7100 10.240083 9.4087789 4.6102705
+ 7150 9.2524065 9.7472716 5.0925137
+ 7200 9.264148 9.9229773 5.0557618
+ 7250 10.05753 9.2914209 4.6450615
+ 7300 10.147183 9.8973958 5.1521105
+ 7350 10.557244 9.5876788 5.2394875
+ 7400 9.0062903 9.1139724 4.9104291
+ 7450 10.026016 9.1880235 5.0812661
+ 7500 9.770617 9.7098832 5.0578123
+ 7550 8.865352 9.5783696 5.127484
+ 7600 10.606037 9.9212374 5.1338765
+ 7650 9.2293794 9.74635 5.3595397
+ 7700 10.136014 10.510875 4.8300321
+ 7750 9.9974018 9.5151713 5.0779843
+ 7800 10.168972 9.5247801 5.1045215
+ 7850 10.487704 9.9748481 4.9660756
+ 7900 9.7134418 9.6505576 5.3677417
+ 7950 9.5874439 9.6696709 4.7790879
+ 8000 8.9025499 9.3980684 4.9181099
+ 8050 8.9385458 9.4324137 4.8704298
+ 8100 9.429405 9.6231169 4.8712228
+ 8150 9.471228 9.1507346 4.9513613
+ 8200 9.0945803 9.2568274 4.9583007
+ 8250 9.0486717 10.276196 5.0469026
+ 8300 9.5270225 9.3578605 5.0959132
+ 8350 10.019204 10.255987 5.3215538
+ 8400 9.3804378 9.572985 5.3114559
+ 8450 9.7622725 10.933028 5.0042871
+ 8500 9.980802 10.387463 5.624029
+ 8550 10.177065 10.736812 5.6835861
+ 8600 9.4853991 9.4572634 5.2662391
+ 8650 10.021383 9.6398577 5.0548533
+ 8700 10.417762 10.551382 5.1401022
+ 8750 9.2932185 9.6410107 5.1252967
+ 8800 10.411184 10.005891 5.5464139
+ 8850 9.1394978 9.0334923 5.2709589
+ 8900 9.2577227 9.1885981 4.7441276
+ 8950 9.5694417 9.420939 5.1766071
+ 9000 9.3252516 9.6541534 4.76132
+ 9050 10.129917 10.38226 5.5151239
+ 9100 9.9469348 8.7671772 5.1494135
+ 9150 9.6919911 8.6522594 5.0200023
+ 9200 9.4052126 9.3008012 5.0004827
+ 9250 9.599934 9.5285434 4.6368794
+ 9300 9.9175442 9.8256117 4.9899989
+ 9350 9.5819019 9.7558559 5.2795764
+ 9400 10.133518 10.376403 5.2600124
+ 9450 9.6970983 9.672896 5.3803885
+ 9500 9.6338577 9.8443768 5.5143033
+ 9550 9.0843344 10.00471 5.3399662
+ 9600 9.5235958 9.7746182 5.0639295
+ 9650 9.6467057 9.3897673 5.0335239
+ 9700 10.070033 8.9260067 4.9535787
+ 9750 9.9158669 10.292546 4.9937494
+ 9800 9.5814408 9.8764893 5.2999138
+ 9850 9.4928079 9.2662598 5.5435789
+ 9900 8.8291515 8.9602162 5.08972
+ 9950 9.5382191 9.9064194 5.0468896
+ 10000 10.212615 9.4812174 5.0704059
+Loop time of 1.34397 on 4 procs for 10000 steps with 500 atoms
+
+Performance: 3214349.906 tau/day, 7440.625 timesteps/s
+95.0% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.11223 | 0.11662 | 0.12747 | 1.8 | 8.68
+Neigh | 0.57426 | 0.59024 | 0.62229 | 2.5 | 43.92
+Comm | 0.30675 | 0.35437 | 0.37755 | 4.8 | 26.37
+Output | 0.0025589 | 0.0054465 | 0.014064 | 6.7 | 0.41
+Modify | 0.17845 | 0.18351 | 0.19314 | 1.3 | 13.65
+Other | | 0.09378 | | | 6.98
+
+Nlocal: 125 ave 132 max 120 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+Nghost: 462.75 ave 467 max 457 min
+Histogram: 1 0 0 0 0 1 0 0 1 1
+Neighs: 863.25 ave 919 max 834 min
+Histogram: 2 0 1 0 0 0 0 0 0 1
+
+Total # of neighbors = 3453
+Ave neighs/atom = 6.906
+Neighbor list builds = 4557
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:01
diff --git a/lib/mscg/.gitignore b/lib/mscg/.gitignore
index 7d45bcb60a..6c9a531977 100644
--- a/lib/mscg/.gitignore
+++ b/lib/mscg/.gitignore
@@ -1,4 +1,4 @@
# files to ignore
/liblink
/includelink
-/MSCG-release-master
+/MSCG-release-*
diff --git a/src/.gitignore b/src/.gitignore
index acba20b79d..13aeee4d6e 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -225,6 +225,10 @@
/atom_vec_template.h
/body_nparticle.cpp
/body_nparticle.h
+/body_rounded_polygon.cpp
+/body_rounded_polygon.h
+/body_rounded_polyhedron.cpp
+/body_rounded_polyhedron.h
/bond_class2.cpp
/bond_class2.h
/bond_fene.cpp
@@ -309,8 +313,12 @@
/compute_pressure_cylinder.h
/compute_pressure_grem.cpp
/compute_pressure_grem.h
+/compute_ptm_atom.cpp
+/compute_ptm_atom.h
/compute_rigid_local.cpp
/compute_rigid_local.h
+/compute_smd_triangle_vertices.cpp
+/compute_smd_triangle_vertices.h
/compute_spec_atom.cpp
/compute_spec_atom.h
/compute_stress_mop.cpp
@@ -421,6 +429,8 @@
/fix_bond_react.h
/fix_bond_swap.cpp
/fix_bond_swap.h
+/fix_client_md.cpp
+/fix_client_md.h
/fix_cmap.cpp
/fix_cmap.h
/fix_deposit.cpp
@@ -445,6 +455,8 @@
/fix_ehex.h
/fix_event.cpp
/fix_event.h
+/fix_event_hyper.cpp
+/fix_event_hyper.h
/fix_event_prd.cpp
/fix_event_prd.h
/fix_event_tad.cpp
@@ -463,6 +475,12 @@
/fix_gpu.h
/fix_grem.cpp
/fix_grem.h
+/fix_hyper.cpp
+/fix_hyper.h
+/fix_hyper_global.cpp
+/fix_hyper_global.h
+/fix_hyper_local.cpp
+/fix_hyper_local.h
/fix_imd.cpp
/fix_imd.h
/fix_ipi.cpp
@@ -626,6 +644,10 @@
/fix_ttm.h
/fix_tune_kspace.cpp
/fix_tune_kspace.h
+/fix_wall_body_polygon.cpp
+/fix_wall_body_polygon.h
+/fix_wall_body_polyhedron.cpp
+/fix_wall_body_polyhedron.h
/fix_wall_colloid.cpp
/fix_wall_colloid.h
/fix_wall_ees.cpp
@@ -647,6 +669,8 @@
/group_ndx.h
/ndx_group.cpp
/ndx_group.h
+/hyper.cpp
+/hyper.h
/improper_class2.cpp
/improper_class2.h
/improper_cossq.cpp
@@ -671,6 +695,8 @@
/lj_sdk_common.h
/math_complex.h
/math_vector.h
+/message.cpp
+/message.h
/mgpt_*.cpp
/mgpt_*.h
/msm.cpp
@@ -688,8 +714,14 @@
/pair_airebo.h
/pair_airebo_morse.cpp
/pair_airebo_morse.h
-/pair_body.cpp
-/pair_body.h
+/pair_atm.cpp
+/pair_atm.h
+/pair_body_nparticle.cpp
+/pair_body_nparticle.h
+/pair_body_rounded_polygon.cpp
+/pair_body_rounded_polygon.h
+/pair_body_rounded_polyhedron.cpp
+/pair_body_rounded_polyhedron.h
/pair_bop.cpp
/pair_bop.h
/pair_born_coul_long.cpp
@@ -1028,6 +1060,14 @@
/remap_wrap.h
/restart_mpiio.cpp
/restart_mpiio.h
+/scafacos.cpp
+/scafacos.h
+/server.cpp
+/server.h
+/server_mc.cpp
+/server_mc.h
+/server_md.cpp
+/server_md.h
/smd_kernels.h
/smd_material_models.cpp
/smd_material_models.h
diff --git a/src/BODY/body_rounded_polygon.cpp b/src/BODY/body_rounded_polygon.cpp
index 00a09c912d..d352c789d7 100644
--- a/src/BODY/body_rounded_polygon.cpp
+++ b/src/BODY/body_rounded_polygon.cpp
@@ -170,7 +170,7 @@ void BodyRoundedPolygon::data_body(int ibonus, int ninteger, int ndouble,
// nentries = number of double entries to be read from Body section:
// 6 for inertia + 3*nsub for vertex coords + 1 for rounded radius
- int nentries = 6 + 3*nsub + 1;
+ int nentries = 6 + 3*nsub + 1;
if (ndouble != nentries)
error->one(FLERR,"Incorrect # of floating-point values in "
"Bodies section of data file");
@@ -279,7 +279,7 @@ void BodyRoundedPolygon::data_body(int ibonus, int ninteger, int ndouble,
bonus->dvalue[k] = 0;
*(&bonus->dvalue[k]+1) = 1;
k += 2;
- }
+ }
erad = sqrt(erad2);
bonus->dvalue[k] = erad;
@@ -341,7 +341,7 @@ double BodyRoundedPolygon::radius_body(int /*ninteger*/, int ndouble,
double maxrad = 0.0;
double delta[3];
- int offset = 6;
+ int offset = 6;
for (int i = 0; i < nsub; i++) {
delta[0] = dfile[offset];
delta[1] = dfile[offset+1];
@@ -350,9 +350,9 @@ double BodyRoundedPolygon::radius_body(int /*ninteger*/, int ndouble,
onerad = MathExtra::len3(delta);
maxrad = MAX(maxrad,onerad);
}
-
+
// add in radius of rounded corners
-
+
return maxrad + 0.5*dfile[offset];
}
@@ -401,7 +401,7 @@ int BodyRoundedPolygon::image(int ibonus, double flag1, double /*flag2*/,
AtomVecBody::Bonus *bonus = &avec->bonus[ibonus];
int n = bonus->ivalue[0];
-
+
if (n == 1) {
for (int i = 0; i < n; i++) {
imflag[i] = SPHERE;
@@ -418,7 +418,7 @@ int BodyRoundedPolygon::image(int ibonus, double flag1, double /*flag2*/,
}
} else {
-
+
// first end pt of each line
for (int i = 0; i < n; i++) {
@@ -436,7 +436,7 @@ int BodyRoundedPolygon::image(int ibonus, double flag1, double /*flag2*/,
}
// second end pt of each line
-
+
for (int i = 0; i < n; i++) {
j = i+1;
if (j == n) j = 0;
diff --git a/src/BODY/body_rounded_polyhedron.cpp b/src/BODY/body_rounded_polyhedron.cpp
index 0e2ebbed83..99a380a932 100644
--- a/src/BODY/body_rounded_polyhedron.cpp
+++ b/src/BODY/body_rounded_polyhedron.cpp
@@ -132,7 +132,7 @@ double BodyRoundedPolyhedron::enclosing_radius(struct AtomVecBody::Bonus *bonus)
int nvertices = bonus->ivalue[0];
if (nvertices == 1 || nvertices == 2)
return *(bonus->dvalue+3*nsub(bonus)+2);
- return *(bonus->dvalue+3*nsub(bonus) + 2*nedges(bonus) +
+ return *(bonus->dvalue+3*nsub(bonus) + 2*nedges(bonus) +
MAX_FACE_SIZE*nfaces(bonus));
}
@@ -143,7 +143,7 @@ double BodyRoundedPolyhedron::rounded_radius(struct AtomVecBody::Bonus *bonus)
int nvertices = bonus->ivalue[0];
if (nvertices == 1 || nvertices == 2)
return *(bonus->dvalue+3*nsub(bonus)+2+1);
- return *(bonus->dvalue+3*nsub(bonus) + 2*nedges(bonus) +
+ return *(bonus->dvalue+3*nsub(bonus) + 2*nedges(bonus) +
MAX_FACE_SIZE*nfaces(bonus)+1);
}
@@ -207,7 +207,7 @@ void BodyRoundedPolyhedron::data_body(int ibonus, int ninteger, int ndouble,
// nsub == 1 || nsub == 2 || nsub == 3:
// 6 for inertia + 3*nsub for vertex coords + 1 for rounded radius
// nsub > 3:
- // 6 for inertia + 3*nsub for vertex coords + 2*nsub for edges +
+ // 6 for inertia + 3*nsub for vertex coords + 2*nsub for edges +
// 3*nfaces + 1 for rounded radius
int nedges,nentries;
@@ -327,7 +327,7 @@ void BodyRoundedPolyhedron::data_body(int ibonus, int ninteger, int ndouble,
bonus->dvalue[k] = 0;
*(&bonus->dvalue[k]+1) = 1;
k += 2;
- }
+ }
erad = sqrt(erad2);
bonus->dvalue[k] = erad;
@@ -407,7 +407,7 @@ double BodyRoundedPolyhedron::radius_body(int /*ninteger*/, int ndouble,
double maxrad = 0.0;
double delta[3];
- int offset = 6;
+ int offset = 6;
for (int i = 0; i < nsub; i++) {
delta[0] = dfile[offset];
delta[1] = dfile[offset+1];
@@ -420,7 +420,7 @@ double BodyRoundedPolyhedron::radius_body(int /*ninteger*/, int ndouble,
if (nsub > 2) offset += (2*nedges+MAX_FACE_SIZE*nfac);
// add in radius of rounded corners
-
+
return maxrad + 0.5*dfile[offset];
}
diff --git a/src/BODY/fix_wall_body_polygon.cpp b/src/BODY/fix_wall_body_polygon.cpp
index 3f8c08b6bd..0c9bd3e741 100644
--- a/src/BODY/fix_wall_body_polygon.cpp
+++ b/src/BODY/fix_wall_body_polygon.cpp
@@ -263,7 +263,7 @@ void FixWallBodyPolygon::post_force(int /*vflag*/)
}
ndiscrete = nedge = 0;
- for (i = 0; i < nlocal; i++)
+ for (i = 0; i < nlocal; i++)
dnum[i] = ednum[i] = 0;
for (i = 0; i < nlocal; i++) {
@@ -675,7 +675,7 @@ void FixWallBodyPolygon::contact_forces(Contact& contact, double j_a,
AtomVecBody::Bonus *bonus;
ibody = contact.ibody;
-
+
// compute the velocity of the vertex in the space-fixed frame
ibonus = atom->body[ibody];
diff --git a/src/BODY/fix_wall_body_polyhedron.cpp b/src/BODY/fix_wall_body_polyhedron.cpp
index 9504e256b4..295608a444 100644
--- a/src/BODY/fix_wall_body_polyhedron.cpp
+++ b/src/BODY/fix_wall_body_polyhedron.cpp
@@ -102,7 +102,7 @@ FixWallBodyPolyhedron::FixWallBodyPolyhedron(LAMMPS *lmp, int narg, char **arg)
if (strcmp(arg[iarg+2],"NULL") == 0) hi = BIG;
else hi = force->numeric(FLERR,arg[iarg+2]);
iarg += 3;
- }
+ }
// check for trailing keyword/values
@@ -274,7 +274,7 @@ void FixWallBodyPolyhedron::post_force(int /*vflag*/)
}
ndiscrete = nedge = nface = 0;
- for (i = 0; i < nlocal; i++)
+ for (i = 0; i < nlocal; i++)
dnum[i] = ednum[i] = facnum[i] = 0;
for (i = 0; i < nlocal; i++) {
@@ -320,7 +320,7 @@ void FixWallBodyPolyhedron::post_force(int /*vflag*/)
wall_pos = whi;
side = ZHI;
}
- }
+ }
rsq = dx*dx + dy*dy + dz*dz;
if (rsq > radius[i]*radius[i]) continue;
@@ -502,7 +502,7 @@ int FixWallBodyPolyhedron::sphere_against_wall(int i, double wall_pos,
hi[0] = x[i][0];
hi[1] = x[i][1];
hi[2] = wall_pos;
- }
+ }
distance(hi, x[i], d);
@@ -536,7 +536,7 @@ int FixWallBodyPolyhedron::sphere_against_wall(int i, double wall_pos,
Output:
contact_list = list of contacts between i and the wall
num_contacts = number of contacts between i's vertices and the wall
- Return:
+ Return:
number of contacts of the edge to the wall (0, 1 or 2)
---------------------------------------------------------------------- */
@@ -578,7 +578,7 @@ int FixWallBodyPolyhedron::edge_against_wall(int i, double wall_pos,
------------------------------------------------------------------------- */
int FixWallBodyPolyhedron::compute_distance_to_wall(int ibody, int edge_index,
- double *xmi, double rounded_radius_i, double wall_pos,
+ double *xmi, double rounded_radius_i, double wall_pos,
int /*side*/, double* vwall, int &contact)
{
int mode,ifirst,iefirst,npi1,npi2;
@@ -623,7 +623,7 @@ int FixWallBodyPolyhedron::compute_distance_to_wall(int ibody, int edge_index,
hi[0] = xpi1[0];
hi[1] = xpi1[1];
hi[2] = wall_pos;
- }
+ }
distance(hi, xpi1, d1);
@@ -658,7 +658,7 @@ int FixWallBodyPolyhedron::compute_distance_to_wall(int ibody, int edge_index,
hi[0] = xpi2[0];
hi[1] = xpi2[1];
hi[2] = wall_pos;
- }
+ }
distance(hi, xpi2, d2);
@@ -790,7 +790,7 @@ void FixWallBodyPolyhedron::contact_forces(Contact& contact, double j_a,
AtomVecBody::Bonus *bonus;
ibody = contact.ibody;
-
+
// compute the velocity of the vertex in the space-fixed frame
ibonus = atom->body[ibody];
diff --git a/src/BODY/fix_wall_body_polyhedron.h b/src/BODY/fix_wall_body_polyhedron.h
index ff7b7ca7cf..7479f79e23 100644
--- a/src/BODY/fix_wall_body_polyhedron.h
+++ b/src/BODY/fix_wall_body_polyhedron.h
@@ -90,7 +90,7 @@ class FixWallBodyPolyhedron : public Fix {
double rounded_radius_i, double wall_pos, int side,
double* vwall, int &contact);
double contact_separation(const Contact& c1, const Contact& c2);
- void contact_forces(int ibody, double j_a, double *xi, double *xj,
+ void contact_forces(int ibody, double j_a, double *xi, double *xj,
double delx, double dely, double delz,
double fx, double fy, double fz, double** x, double** v,
double** angmom, double** f, double** torque, double* vwall);
diff --git a/src/BODY/pair_body_rounded_polygon.cpp b/src/BODY/pair_body_rounded_polygon.cpp
index 9040817772..b6dcab29ae 100644
--- a/src/BODY/pair_body_rounded_polygon.cpp
+++ b/src/BODY/pair_body_rounded_polygon.cpp
@@ -275,9 +275,9 @@ void PairBodyRoundedPolygon::compute(int eflag, int vflag)
// scale the force at both contacts
- contact_forces(contact_list[m], j_a, x, v, angmom, f, torque,
+ contact_forces(contact_list[m], j_a, x, v, angmom, f, torque,
evdwl, facc);
- contact_forces(contact_list[n], j_a, x, v, angmom, f, torque,
+ contact_forces(contact_list[n], j_a, x, v, angmom, f, torque,
evdwl, facc);
done = 1;
@@ -288,15 +288,15 @@ void PairBodyRoundedPolygon::compute(int eflag, int vflag)
"xv = %f %f %f; xe = %f %f %f\n",
m, contact_list[m].vertex, contact_list[m].ibody,
contact_list[m].edge, contact_list[m].jbody,
- contact_list[m].xv[0], contact_list[m].xv[1],
- contact_list[m].xv[2], contact_list[m].xe[0],
+ contact_list[m].xv[0], contact_list[m].xv[1],
+ contact_list[m].xv[2], contact_list[m].xe[0],
contact_list[m].xe[1], contact_list[m].xe[2]);
printf(" %d: vertex %d of body %d and edge %d of body %d; "
"xv = %f %f %f; xe = %f %f %f\n",
n, contact_list[n].vertex, contact_list[n].ibody,
contact_list[n].edge, contact_list[n].jbody,
- contact_list[n].xv[0], contact_list[n].xv[1],
- contact_list[n].xv[2], contact_list[n].xe[0],
+ contact_list[n].xv[0], contact_list[n].xv[1],
+ contact_list[n].xv[2], contact_list[n].xe[0],
contact_list[n].xe[1], contact_list[n].xe[2]);
#endif
@@ -420,7 +420,7 @@ void PairBodyRoundedPolygon::coeff(int narg, char **arg)
void PairBodyRoundedPolygon::init_style()
{
avec = (AtomVecBody *) atom->style_match("body");
- if (!avec)
+ if (!avec)
error->all(FLERR,"Pair body/rounded/polygon requires atom style body");
if (strcmp(avec->bptr->style,"rounded/polygon") != 0)
error->all(FLERR,"Pair body/rounded/polygon requires "
@@ -501,7 +501,7 @@ void PairBodyRoundedPolygon::init_style()
if (dnum[i] == 0) body2space(i);
eradi = enclosing_radius[i];
if (eradi > merad[itype]) merad[itype] = eradi;
- } else
+ } else
merad[itype] = 0;
}
@@ -669,7 +669,7 @@ void PairBodyRoundedPolygon::sphere_against_sphere(int i, int j,
f[i][0] += fx;
f[i][1] += fy;
f[i][2] += fz;
-
+
if (newton_pair || j < nlocal) {
f[j][0] -= fx;
f[j][1] -= fy;
@@ -860,7 +860,7 @@ int PairBodyRoundedPolygon::vertex_against_edge(int i, int j,
#ifdef _CONVEX_POLYGON
// done with the edges from body j,
- // given that vertex ni interacts with only one vertex
+ // given that vertex ni interacts with only one vertex
// from one edge of body j
break;
#endif
@@ -1124,7 +1124,7 @@ int PairBodyRoundedPolygon::compute_distance_to_vertex(int ibody,
mode = EDGE;
if (d < contact_dist + EPSILON)
contact = 1;
-
+
} else { // t < 0 || t > 1: closer to either vertices of the edge
if (t < 0) {
diff --git a/src/BODY/pair_body_rounded_polyhedron.cpp b/src/BODY/pair_body_rounded_polyhedron.cpp
index eea2aa3724..1a4653ce53 100644
--- a/src/BODY/pair_body_rounded_polyhedron.cpp
+++ b/src/BODY/pair_body_rounded_polyhedron.cpp
@@ -283,7 +283,7 @@ void PairBodyRoundedPolyhedron::compute(int eflag, int vflag)
// check interaction between i's edges and j' faces
#ifdef _POLYHEDRON_DEBUG
printf("INTERACTION between edges of %d vs. faces of %d:\n", i, j);
- #endif
+ #endif
interact = edge_against_face(i, j, itype, jtype, x, contact_list,
num_contacts, evdwl, facc);
@@ -297,7 +297,7 @@ void PairBodyRoundedPolyhedron::compute(int eflag, int vflag)
// check interaction between i's edges and j' edges
#ifdef _POLYHEDRON_DEBUG
printf("INTERACTION between edges of %d vs. edges of %d:\n", i, j);
- #endif
+ #endif
interact = edge_against_edge(i, j, itype, jtype, x, contact_list,
num_contacts, evdwl, facc);
@@ -478,7 +478,7 @@ void PairBodyRoundedPolyhedron::init_style()
if (dnum[i] == 0) body2space(i);
eradi = enclosing_radius[i];
if (eradi > merad[itype]) merad[itype] = eradi;
- } else
+ } else
merad[itype] = 0;
}
@@ -630,7 +630,7 @@ void PairBodyRoundedPolyhedron::sphere_against_sphere(int ibody, int jbody,
vr3 = v[ibody][2] - v[jbody][2];
// normal component
-
+
rsqinv = 1.0/rsq;
vnnr = vr1*delx + vr2*dely + vr3*delz;
vn1 = delx*vnnr * rsqinv;
@@ -664,7 +664,7 @@ void PairBodyRoundedPolyhedron::sphere_against_sphere(int ibody, int jbody,
f[ibody][0] += fx;
f[ibody][1] += fy;
f[ibody][2] += fz;
-
+
if (newton_pair || jbody < nlocal) {
f[jbody][0] -= fx;
f[jbody][1] -= fy;
@@ -797,7 +797,7 @@ void PairBodyRoundedPolyhedron::sphere_against_edge(int ibody, int jbody,
fn[1] = -c_n * vn2;
fn[2] = -c_n * vn3;
- // tangential friction term at contact,
+ // tangential friction term at contact,
// excluding the tangential deformation term
ft[0] = -c_t * vt1;
@@ -873,7 +873,7 @@ void PairBodyRoundedPolyhedron::sphere_against_face(int ibody, int jbody,
xi3[2] = x[ibody][2] + discrete[ifirst+npi3][2];
// find the normal unit vector of the face
-
+
MathExtra::sub3(xi2, xi1, ui);
MathExtra::sub3(xi3, xi1, vi);
MathExtra::cross3(ui, vi, n);
@@ -1076,7 +1076,7 @@ int PairBodyRoundedPolyhedron::edge_against_face(int ibody, int jbody,
itype, jtype, cut_inner,
contact_list, num_contacts,
energy, facc);
- }
+ }
} // end for looping through the edges of body i
@@ -1171,7 +1171,7 @@ int PairBodyRoundedPolyhedron::interaction_edge_to_edge(int ibody,
printf(" edge npi1 = %d (%f %f %f); npi2 = %d (%f %f %f) vs."
" edge npj1 = %d (%f %f %f); npj2 = %d (%f %f %f): "
"t1 = %f; t2 = %f; r = %f; dot = %f\n",
- npi1, xi1[0], xi1[1], xi1[2], npi2, xi2[0], xi2[1], xi2[2],
+ npi1, xi1[0], xi1[1], xi1[2], npi2, xi2[0], xi2[1], xi2[2],
npj1, xpj1[0], xpj1[1], xpj1[2], npj2, xpj2[0], xpj2[1], xpj2[2],
t1, t2, r, dot);
#endif
@@ -1276,7 +1276,7 @@ int PairBodyRoundedPolyhedron::interaction_face_to_edge(int ibody,
xi3[2] = xmi[2] + discrete[ifirst+npi3][2];
// find the normal unit vector of the face, ensure it point outward of the body
-
+
MathExtra::sub3(xi2, xi1, ui);
MathExtra::sub3(xi3, xi1, vi);
MathExtra::cross3(ui, vi, n);
@@ -1305,7 +1305,7 @@ int PairBodyRoundedPolyhedron::interaction_face_to_edge(int ibody,
xpj2[1] = xmj[1] + discrete[jfirst+npj2][1];
xpj2[2] = xmj[2] + discrete[jfirst+npj2][2];
- // no interaction if two ends of the edge
+ // no interaction if two ends of the edge
// are on the same side with the COM wrt the face
if (opposite_sides(n, xi1, xmi, xpj1) == 0 &&
@@ -1340,9 +1340,9 @@ int PairBodyRoundedPolyhedron::interaction_face_to_edge(int ibody,
int jflag = 1;
#ifdef _POLYHEDRON_DEBUG
- if (interact == EF_SAME_SIDE_OF_FACE)
+ if (interact == EF_SAME_SIDE_OF_FACE)
printf(" - same side of face\n");
- else if (interact == EF_PARALLEL)
+ else if (interact == EF_PARALLEL)
printf(" - parallel\n");
printf(" face: xi1 (%f %f %f) xi2 (%f %f %f) xi3 (%f %f %f)\n",
xi1[0], xi1[1], xi1[2], xi2[0], xi2[1], xi2[2], xi3[0], xi3[1], xi3[2]);
@@ -1387,9 +1387,9 @@ int PairBodyRoundedPolyhedron::interaction_face_to_edge(int ibody,
} else {
num_outside++;
}
- }
+ }
- // xpj2 is in the interaction zone
+ // xpj2 is in the interaction zone
// and its projection on the face is inside the triangle
// compute vertex-face interaction and accumulate force/torque to both bodies
@@ -1401,7 +1401,7 @@ int PairBodyRoundedPolyhedron::interaction_face_to_edge(int ibody,
jflag, energy, facc);
#ifdef _POLYHEDRON_DEBUG
printf(" - compute pair force between vertex %d from edge %d of body %d "
- "with face %d of body %d: d2 = %f\n",
+ "with face %d of body %d: d2 = %f\n",
npj2, edge_index, jbody, face_index, ibody, d2);
#endif
@@ -1448,7 +1448,7 @@ int PairBodyRoundedPolyhedron::interaction_face_to_edge(int ibody,
// compute interaction between the edge with the three edges of the face
#ifdef _POLYHEDRON_DEBUG
- printf(" - intersect outside triangle\n");
+ printf(" - intersect outside triangle\n");
printf(" - compute pair force between edge %d of body %d "
"with face %d of body %d\n", edge_index, jbody, face_index, ibody);
printf(" face: xi1 (%f %f %f) xi2 (%f %f %f) xi3 (%f %f %f)\n",
@@ -1693,7 +1693,7 @@ void PairBodyRoundedPolyhedron::rescale_cohesive_forces(double** x,
xc[0] /= (double)num_unique_contacts;
xc[1] /= (double)num_unique_contacts;
xc[2] /= (double)num_unique_contacts;
-
+
contact_area = 0.0;
for (int m = 0; m < num_contacts; m++) {
if (contact_list[m].unique == 0) continue;
@@ -1847,12 +1847,12 @@ int PairBodyRoundedPolyhedron::edge_face_intersect(double* x1, double* x2,
if (t < 0 || t > 1) {
interact = EF_SAME_SIDE_OF_FACE;
} else {
- if (inside == 1)
+ if (inside == 1)
interact = EF_INTERSECT_INSIDE;
else
interact = EF_INTERSECT_OUTSIDE;
}
-
+
return interact;
}
@@ -1998,7 +1998,7 @@ void PairBodyRoundedPolyhedron::project_pt_plane(const double* q,
q_proj[2] = q[2] + n[2] * t;
// check if the projection point is inside the triangle
- // exclude the edges and vertices
+ // exclude the edges and vertices
// edge-sphere and sphere-sphere interactions are handled separately
inside = 0;
@@ -2022,7 +2022,7 @@ void PairBodyRoundedPolyhedron::project_pt_line(const double* q,
MathExtra::sub3(xi2, xi1, u);
MathExtra::norm3(u);
MathExtra::sub3(q, xi1, v);
-
+
s = MathExtra::dot3(u, v);
h[0] = xi1[0] + s * u[0];
h[1] = xi1[1] + s * u[1];
@@ -2039,13 +2039,13 @@ void PairBodyRoundedPolyhedron::project_pt_line(const double* q,
t = (h[2] - xi1[2])/(xi2[2] - xi1[2]);
}
-/* ----------------------------------------------------------------------
+/* ----------------------------------------------------------------------
compute the shortest distance between two edges (line segments)
x1, x2: two endpoints of the first edge
x3, x4: two endpoints of the second edge
- h1: the end point of the shortest segment perpendicular to both edges
+ h1: the end point of the shortest segment perpendicular to both edges
on the line (x1;x2)
- h2: the end point of the shortest segment perpendicular to both edges
+ h2: the end point of the shortest segment perpendicular to both edges
on the line (x3;x4)
t1: fraction of h1 in the segment (x1,x2)
t2: fraction of h2 in the segment (x3,x4)
@@ -2080,7 +2080,7 @@ void PairBodyRoundedPolyhedron::distance_bt_edges(const double* x1,
double s1,s2,x13[3],x23[3],x13h[3];
double t13,t23,t31,t41,x31[3],x41[3];
t13=t23=t31=t41=0.0;
-
+
MathExtra::sub3(x1,x3,x13); // x13 = x1 - x3
MathExtra::sub3(x2,x3,x23); // x23 = x2 - x3
@@ -2089,7 +2089,7 @@ void PairBodyRoundedPolyhedron::distance_bt_edges(const double* x1,
x13h[1] = x13[1] - s1*v[1];
x13h[2] = x13[2] - s1*v[2];
r = MathExtra::len3(x13h);
-
+
// x13 is the projection of x1 on x3-x4
x13[0] = x3[0] + s1*v[0];
@@ -2102,7 +2102,7 @@ void PairBodyRoundedPolyhedron::distance_bt_edges(const double* x1,
x23[0] = x3[0] + s2*v[0];
x23[1] = x3[1] + s2*v[1];
x23[2] = x3[2] + s2*v[2];
-
+
// find the fraction of the projection points on the edges
if (fabs(x4[0] - x3[0]) > 0)
@@ -2177,8 +2177,8 @@ void PairBodyRoundedPolyhedron::distance_bt_edges(const double* x1,
h1[0] = (x1[0]+x2[0])/2;
h1[1] = (x1[1]+x2[1])/2;
h1[2] = (x1[2]+x2[2])/2;
- h2[0] = (x13[0]+x23[0])/2;
- h2[1] = (x13[1]+x23[1])/2;
+ h2[0] = (x13[0]+x23[0])/2;
+ h2[1] = (x13[1]+x23[1])/2;
h2[2] = (x13[2]+x23[2])/2;
t1 = 0.5;
t2 = (t13+t23)/2;
@@ -2216,8 +2216,8 @@ void PairBodyRoundedPolyhedron::distance_bt_edges(const double* x1,
h1[0] = (x31[0]+x41[0])/2;
h1[1] = (x31[1]+x41[1])/2;
h1[2] = (x31[2]+x41[2])/2;
- h2[0] = (x3[0]+x4[0])/2;
- h2[1] = (x3[1]+x4[1])/2;
+ h2[0] = (x3[0]+x4[0])/2;
+ h2[1] = (x3[1]+x4[1])/2;
h2[2] = (x3[2]+x4[2])/2;
t1 = (t31+t41)/2;
t2 = 0.5;
@@ -2225,7 +2225,7 @@ void PairBodyRoundedPolyhedron::distance_bt_edges(const double* x1,
n2++;
}
}
- }
+ }
// if n1 == 0 and n2 == 0 at this point,
// which means no overlapping segments bt two parallel edges,
@@ -2233,10 +2233,10 @@ void PairBodyRoundedPolyhedron::distance_bt_edges(const double* x1,
return;
- }
+ }
// find the vector n perpendicular to both edges
-
+
MathExtra::cross3(u, v, n);
MathExtra::norm3(n);
@@ -2326,7 +2326,7 @@ double PairBodyRoundedPolyhedron::contact_separation(const Contact& c1,
find the number of unique contacts
------------------------------------------------------------------------- */
-void PairBodyRoundedPolyhedron::find_unique_contacts(Contact* contact_list,
+void PairBodyRoundedPolyhedron::find_unique_contacts(Contact* contact_list,
int& num_contacts)
{
int n = num_contacts;
diff --git a/src/BODY/pair_body_rounded_polyhedron.h b/src/BODY/pair_body_rounded_polyhedron.h
index 71c04ff966..369f394c50 100644
--- a/src/BODY/pair_body_rounded_polyhedron.h
+++ b/src/BODY/pair_body_rounded_polyhedron.h
@@ -155,13 +155,13 @@ class PairBodyRoundedPolyhedron : public Pair {
int& inside_a, int& inside_b);
// helper functions
int opposite_sides(double* n, double* x0, double* a, double* b);
- void project_pt_plane(const double* q, const double* p,
+ void project_pt_plane(const double* q, const double* p,
const double* n, double* q_proj, double &d);
- void project_pt_plane(const double* q, const double* x1, const double* x2,
+ void project_pt_plane(const double* q, const double* x1, const double* x2,
const double* x3, double* q_proj, double &d, int& inside);
void project_pt_line(const double* q, const double* xi1, const double* xi2,
double* h, double& d, double& t);
- void inside_polygon(int ibody, int face_index, double* xmi,
+ void inside_polygon(int ibody, int face_index, double* xmi,
const double* q1, const double* q2, int& inside1, int& inside2);
void distance_bt_edges(const double* x1, const double* x2,
diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
index 3dfbc5efdc..f05e8d09df 100644
--- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
@@ -792,7 +792,7 @@ int AtomVecSphereKokkos::pack_comm_self(
const int &n, const DAT::tdual_int_2d &list, const int &iswap,
const int nfirst, const int &pbc_flag, const int* const pbc) {
// Fallback to AtomVecKokkos if radvary == 0
- if (radvary == 0)
+ if (radvary == 0)
return AtomVecKokkos::pack_comm_self(n,list,iswap,nfirst,pbc_flag,pbc);
if(commKK->forward_comm_on_host) {
sync(Host,X_MASK|RADIUS_MASK|RMASS_MASK);
@@ -1462,7 +1462,7 @@ struct AtomVecSphereKokkos_PackBorder {
const int maxsend = (buf.extent(0)*buf.extent(1))/elements;
_buf = typename ArrayTypes::t_xfloat_2d_um(buf.data(),maxsend,elements);
}
-
+
KOKKOS_INLINE_FUNCTION
void operator() (const int& i) const {
const int j = _list(_iswap,i);
diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index f40156aabc..1d31c07180 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -210,7 +210,7 @@ void CommKokkos::forward_comm_device(int dummy)
space,X_MASK);
}
} else if (ghost_velocity) {
- if (size_forward_recv[iswap]) {
+ if (size_forward_recv[iswap]) {
MPI_Irecv(k_buf_recv.view().data(),
size_forward_recv[iswap],MPI_DOUBLE,
recvproc[iswap],0,world,&request);
diff --git a/src/KOKKOS/fix_freeze_kokkos.cpp b/src/KOKKOS/fix_freeze_kokkos.cpp
index b87ec86f8f..ccf7c7ff85 100644
--- a/src/KOKKOS/fix_freeze_kokkos.cpp
+++ b/src/KOKKOS/fix_freeze_kokkos.cpp
@@ -75,7 +75,7 @@ void FixFreezeKokkos::post_force(int vflag)
OriginalForce original;
Kokkos::parallel_reduce(nlocal, *this, original);
copymode = 0;
-
+
foriginal[0] = original.values[0];
foriginal[1] = original.values[1];
foriginal[2] = original.values[2];
diff --git a/src/KOKKOS/fix_freeze_kokkos.h b/src/KOKKOS/fix_freeze_kokkos.h
index 193e011995..3b5bc8e437 100644
--- a/src/KOKKOS/fix_freeze_kokkos.h
+++ b/src/KOKKOS/fix_freeze_kokkos.h
@@ -26,7 +26,7 @@ FixStyle(freeze/kk/host,FixFreezeKokkos)
#include "kokkos_type.h"
namespace LAMMPS_NS {
-
+
template
class FixFreezeKokkos : public FixFreeze {
public:
@@ -66,7 +66,7 @@ class FixFreezeKokkos : public FixFreeze {
KOKKOS_INLINE_FUNCTION
void operator()(const int i, OriginalForce &original) const;
-
+
private:
typename ArrayTypes::t_f_array f;
typename ArrayTypes::t_f_array torque;
diff --git a/src/KOKKOS/fix_gravity_kokkos.h b/src/KOKKOS/fix_gravity_kokkos.h
index cc487a0e2d..9aa9ef803f 100644
--- a/src/KOKKOS/fix_gravity_kokkos.h
+++ b/src/KOKKOS/fix_gravity_kokkos.h
@@ -50,7 +50,7 @@ class FixGravityKokkos : public FixGravity {
typename ArrayTypes::t_int_1d type;
typename ArrayTypes::t_int_1d mask;
};
-
+
} // namespace LAMMPS_NS
#endif // LMP_FIX_GRAVITY_KOKKOS_H
diff --git a/src/KOKKOS/fix_neigh_history_kokkos.cpp b/src/KOKKOS/fix_neigh_history_kokkos.cpp
index d481c20818..ea0bd138f4 100644
--- a/src/KOKKOS/fix_neigh_history_kokkos.cpp
+++ b/src/KOKKOS/fix_neigh_history_kokkos.cpp
@@ -77,7 +77,7 @@ template
void FixNeighHistoryKokkos::pre_exchange()
{
copymode = 1;
-
+
h_resize() = 1;
while (h_resize() > 0) {
FixNeighHistoryKokkosZeroPartnerCountFunctor zero(this);
@@ -156,7 +156,7 @@ template
void FixNeighHistoryKokkos::post_neighbor()
{
tag = atomKK->k_tag.view();
-
+
int inum = pair->list->inum;
NeighListKokkos* k_list = static_cast*>(pair->list);
d_numneigh = k_list->d_numneigh;
@@ -179,7 +179,7 @@ void FixNeighHistoryKokkos::post_neighbor()
}
copymode = 1;
-
+
FixNeighHistoryKokkosPostNeighborFunctor f(this);
Kokkos::parallel_for(inum,f);
@@ -251,7 +251,7 @@ void FixNeighHistoryKokkos::grow_arrays(int nmax)
k_npartner.template sync(); // force reallocation on host
k_partner.template sync();
k_valuepartner.template sync();
-
+
memoryKK->grow_kokkos(k_npartner,npartner,nmax,"neighbor_history:npartner");
memoryKK->grow_kokkos(k_partner,partner,nmax,maxpartner,"neighbor_history:partner");
memoryKK->grow_kokkos(k_valuepartner,valuepartner,nmax,dnum*maxpartner,"neighbor_history:valuepartner");
diff --git a/src/KOKKOS/fix_neigh_history_kokkos.h b/src/KOKKOS/fix_neigh_history_kokkos.h
index d5bb1c3971..ba594a567f 100644
--- a/src/KOKKOS/fix_neigh_history_kokkos.h
+++ b/src/KOKKOS/fix_neigh_history_kokkos.h
@@ -61,11 +61,11 @@ class FixNeighHistoryKokkos : public FixNeighHistory {
typename ArrayTypes::t_neighbors_2d d_neighbors;
typename ArrayTypes::t_int_1d_randomread d_ilist;
typename ArrayTypes::t_int_1d_randomread d_numneigh;
-
+
typename ArrayTypes::t_tagint_1d tag;
typename ArrayTypes::t_int_1d d_npartner;
typename ArrayTypes::t_tagint_2d d_partner;
- typename ArrayTypes::t_float_2d d_valuepartner;
+ typename ArrayTypes::t_float_2d d_valuepartner;
typename ArrayTypes::t_int_scalar d_resize;
typename ArrayTypes::t_int_scalar h_resize;
diff --git a/src/KOKKOS/fix_nve_sphere_kokkos.cpp b/src/KOKKOS/fix_nve_sphere_kokkos.cpp
index d636f56b20..9c408d0630 100644
--- a/src/KOKKOS/fix_nve_sphere_kokkos.cpp
+++ b/src/KOKKOS/fix_nve_sphere_kokkos.cpp
@@ -75,7 +75,7 @@ void FixNVESphereKokkos::initial_integrate(int vflag)
int nlocal = atom->nlocal;
if (igroup == atom->firstgroup) nlocal = atom->nfirst;
- FixNVESphereKokkosInitialIntegrateFunctor f(this);
+ FixNVESphereKokkosInitialIntegrateFunctor f(this);
Kokkos::parallel_for(nlocal,f);
}
@@ -95,7 +95,7 @@ void FixNVESphereKokkos::initial_integrate_item(const int i) const
x(i,0) += dtv * v(i,0);
x(i,1) += dtv * v(i,1);
x(i,2) += dtv * v(i,2);
-
+
const double dtirotate = dtfrotate / (radius(i)*radius(i)*rmass(i));
omega(i,0) += dtirotate * torque(i,0);
omega(i,1) += dtirotate * torque(i,1);
@@ -139,7 +139,7 @@ void FixNVESphereKokkos::final_integrate_item(const int i) const
v(i,0) += dtfm * f(i,0);
v(i,1) += dtfm * f(i,1);
v(i,2) += dtfm * f(i,2);
-
+
const double dtirotate = dtfrotate / (radius(i)*radius(i)*rmass(i));
omega(i,0) += dtirotate * torque(i,0);
omega(i,1) += dtirotate * torque(i,1);
diff --git a/src/KOKKOS/fix_nve_sphere_kokkos.h b/src/KOKKOS/fix_nve_sphere_kokkos.h
index 382e530319..87a1835eb7 100644
--- a/src/KOKKOS/fix_nve_sphere_kokkos.h
+++ b/src/KOKKOS/fix_nve_sphere_kokkos.h
@@ -26,7 +26,7 @@ FixStyle(nve/sphere/kk/host,FixNVESphereKokkos)
#include "kokkos_type.h"
namespace LAMMPS_NS {
-
+
template
class FixNVESphereKokkos : public FixNVESphere {
public:
@@ -36,7 +36,7 @@ class FixNVESphereKokkos : public FixNVESphere {
void init();
void initial_integrate(int);
void final_integrate();
-
+
KOKKOS_INLINE_FUNCTION
void initial_integrate_item(const int i) const;
KOKKOS_INLINE_FUNCTION
diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h
index e1e17a425a..cd429d5c1c 100644
--- a/src/KOKKOS/kokkos.h
+++ b/src/KOKKOS/kokkos.h
@@ -46,10 +46,10 @@ class KokkosLMP : protected Pointers {
int need_dup()
{
int value = 0;
-
+
if (neighflag == HALFTHREAD)
value = NeedDup::value;
-
+
return value;
}
diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
index cd8beed583..09e6c709a4 100644
--- a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
+++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
@@ -331,7 +331,7 @@ void PairGranHookeHistoryKokkos::operator()(TagPairGranHookeHistoryC
const LMP_FLOAT imass = rmass[i];
const LMP_FLOAT irad = radius[i];
const int jnum = d_numneigh_touch[i];
-
+
F_FLOAT fx_i = 0.0;
F_FLOAT fy_i = 0.0;
F_FLOAT fz_i = 0.0;
@@ -343,7 +343,7 @@ void PairGranHookeHistoryKokkos::operator()(TagPairGranHookeHistoryC
for (int jj = 0; jj < jnum; jj++) {
const int m = d_neighbors_touch(i, jj);
const int j = d_neighbors(i, m) & NEIGHMASK;
-
+
const X_FLOAT delx = xtmp - x(j,0);
const X_FLOAT dely = ytmp - x(j,1);
const X_FLOAT delz = ztmp - x(j,2);
@@ -363,16 +363,16 @@ void PairGranHookeHistoryKokkos::operator()(TagPairGranHookeHistoryC
V_FLOAT vr1 = v(i,0) - v(j,0);
V_FLOAT vr2 = v(i,1) - v(j,1);
V_FLOAT vr3 = v(i,2) - v(j,2);
-
+
// normal component
V_FLOAT vnnr = vr1*delx + vr2*dely + vr3*delz;
V_FLOAT vn1 = delx*vnnr * rsqinv;
V_FLOAT vn2 = dely*vnnr * rsqinv;
V_FLOAT vn3 = delz*vnnr * rsqinv;
-
+
// tangential component
-
+
V_FLOAT vt1 = vr1 - vn1;
V_FLOAT vt2 = vr2 - vn2;
V_FLOAT vt3 = vr3 - vn3;
@@ -467,7 +467,7 @@ void PairGranHookeHistoryKokkos::operator()(TagPairGranHookeHistoryC
torquex_i -= irad*tor1;
torquey_i -= irad*tor2;
torquez_i -= irad*tor3;
-
+
if (NEWTON_PAIR || j < nlocal) {
a_f(j,0) -= fx;
a_f(j,1) -= fy;
@@ -550,7 +550,7 @@ void PairGranHookeHistoryKokkos::ev_tally_xyz_atom(EV_FLOAT &ev, int
F_FLOAT fx, F_FLOAT fy, F_FLOAT fz,
X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const
{
- Kokkos::View::value> > v_vatom = k_vatom.view();
+ Kokkos::View::value> > v_vatom = k_vatom.view();
F_FLOAT v[6];
diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.h b/src/KOKKOS/pair_gran_hooke_history_kokkos.h
index 822b9203a4..8d1778e091 100644
--- a/src/KOKKOS/pair_gran_hooke_history_kokkos.h
+++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.h
@@ -30,7 +30,7 @@ namespace LAMMPS_NS {
template
class FixNeighHistoryKokkos;
-
+
template
struct TagPairGranHookeHistoryCompute {};
@@ -68,7 +68,7 @@ class PairGranHookeHistoryKokkos : public PairGranHookeHistory {
void ev_tally_xyz_atom(EV_FLOAT &ev, int i, int j,
F_FLOAT fx, F_FLOAT fy, F_FLOAT fz,
X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const;
-
+
protected:
typename AT::t_x_array_randomread x;
typename AT::t_x_array c_x;
@@ -96,7 +96,7 @@ class PairGranHookeHistoryKokkos : public PairGranHookeHistory {
typename AT::t_neighbors_2d d_neighbors_touch;
typename AT::t_int_1d d_numneigh_touch;
-
+
int newton_pair;
double special_lj[4];
diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp
index 46ecddfd83..fc4298bf6d 100644
--- a/src/KOKKOS/pair_reaxc_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxc_kokkos.cpp
@@ -854,7 +854,7 @@ void PairReaxCKokkos::compute(int eflag_in, int vflag_in)
//dup_Cdbo = Kokkos::Experimental::create_scatter_view(d_Cdbo);
//dup_Cdbopi = Kokkos::Experimental::create_scatter_view(d_Cdbopi);
//dup_Cdbopi2 = Kokkos::Experimental::create_scatter_view(d_Cdbopi2);
- } else {
+ } else {
ndup_CdDelta = Kokkos::Experimental::create_scatter_view(d_CdDelta);
//ndup_Cdbo = Kokkos::Experimental::create_scatter_view(d_Cdbo);
//ndup_Cdbopi = Kokkos::Experimental::create_scatter_view(d_Cdbopi);
diff --git a/src/KSPACE/ewald.cpp b/src/KSPACE/ewald.cpp
index a24e3e123d..283c672bad 100644
--- a/src/KSPACE/ewald.cpp
+++ b/src/KSPACE/ewald.cpp
@@ -72,7 +72,7 @@ void Ewald::settings(int narg, char **arg)
if (narg != 1) error->all(FLERR,"Illegal kspace_style ewald command");
accuracy_relative = fabs(force->numeric(FLERR,arg[0]));
-}
+}
/* ----------------------------------------------------------------------
free all memory
diff --git a/src/KSPACE/fix_tune_kspace.cpp b/src/KSPACE/fix_tune_kspace.cpp
index a3ac5e1e83..3e90988cba 100644
--- a/src/KSPACE/fix_tune_kspace.cpp
+++ b/src/KSPACE/fix_tune_kspace.cpp
@@ -89,6 +89,14 @@ void FixTuneKspace::init()
error->all(FLERR,"Cannot use fix tune/kspace without a kspace style");
if (!force->pair)
error->all(FLERR,"Cannot use fix tune/kspace without a pair style");
+ if (strncmp(force->pair_style,"hybrid",6) == 0)
+ error->all(FLERR,"Cannot use fix tune/kspace with a hybrid pair style");
+ if (force->kspace->dispersionflag)
+ error->all(FLERR,"Cannot use fix tune/kspace with long-range dispersion");
+ if (force->kspace->tip4pflag)
+ error->all(FLERR,"Cannot use fix tune/kspace with TIP4P water");
+ if (force->kspace->dipoleflag)
+ error->all(FLERR,"Cannot use fix tune/kspace with dipole long-range solver");
double old_acc = force->kspace->accuracy/force->kspace->two_charge_force;
char old_acc_str[12];
diff --git a/src/LATTE/fix_latte.cpp b/src/LATTE/fix_latte.cpp
index a89be57bed..d1a96d32c6 100644
--- a/src/LATTE/fix_latte.cpp
+++ b/src/LATTE/fix_latte.cpp
@@ -299,7 +299,7 @@ void FixLatte::post_force(int vflag)
if (coulomb) forces = &flatte[0][0];
else forces = &atom->f[0][0];
int maxiter = -1;
-
+
latte(flags,&natoms,coords,type,&ntypes,mass,boxlo,boxhi,&domain->xy,
&domain->xz,&domain->yz,forces,&maxiter,&latte_energy,
&atom->v[0][0],&update->dt,virial,&newsystem,&latteerror);
diff --git a/src/MAKE/MACHINES/Makefile.cori2 b/src/MAKE/MACHINES/Makefile.cori2
old mode 100755
new mode 100644
diff --git a/src/MANYBODY/pair_atm.cpp b/src/MANYBODY/pair_atm.cpp
index a6e52faeba..e3be72443e 100644
--- a/src/MANYBODY/pair_atm.cpp
+++ b/src/MANYBODY/pair_atm.cpp
@@ -272,7 +272,7 @@ double PairATM::init_one(int i, int j)
int ntypes = atom->ntypes;
for (int k = j; k <= ntypes; k++)
- nu[i][k][j] = nu[j][i][k] = nu[j][k][i] = nu[k][i][j] = nu[k][j][i] =
+ nu[i][k][j] = nu[j][i][k] = nu[j][k][i] = nu[k][i][j] = nu[k][j][i] =
nu[i][j][k];
return cut_global;
@@ -290,8 +290,8 @@ void PairATM::write_restart(FILE *fp)
for (i = 1; i <= atom->ntypes; i++) {
for (j = i; j <= atom->ntypes; j++) {
fwrite(&setflag[i][j],sizeof(int),1,fp);
- if (setflag[i][j])
- for (k = j; k <= atom->ntypes; k++)
+ if (setflag[i][j])
+ for (k = j; k <= atom->ntypes; k++)
fwrite(&nu[i][j][k],sizeof(double),1,fp);
}
}
@@ -361,12 +361,12 @@ void PairATM::interaction_ddd(double nu, double r6,
rrk = rjk[0]*rik[0] + rjk[1]*rik[1] + rjk[2]*rik[2];
rrr = 5.0*rri*rrj*rrk;
for (int i = 0; i < 3; i++) {
- fj[i] = rrj*(rrk - rri)*rik[i] -
- (rrk*rri - rjk2*rik2 + rrr/rij2) * rij[i] +
+ fj[i] = rrj*(rrk - rri)*rik[i] -
+ (rrk*rri - rjk2*rik2 + rrr/rij2) * rij[i] +
(rrk*rri - rik2*rij2 + rrr/rjk2) * rjk[i];
fj[i] *= 3.0*r5inv;
- fk[i] = rrk*(rri + rrj)*rij[i] +
- (rri*rrj + rik2*rij2 - rrr/rjk2) * rjk[i] +
+ fk[i] = rrk*(rri + rrj)*rij[i] +
+ (rri*rrj + rik2*rij2 - rrr/rjk2) * rjk[i] +
(rri*rrj + rij2*rjk2 - rrr/rik2) * rik[i];
fk[i] *= 3.0*r5inv;
}
diff --git a/src/MANYBODY/pair_atm.h b/src/MANYBODY/pair_atm.h
index 70883a81c7..8a9d38ec3b 100644
--- a/src/MANYBODY/pair_atm.h
+++ b/src/MANYBODY/pair_atm.h
@@ -43,7 +43,7 @@ class PairATM : public Pair {
double ***nu;
void allocate();
- void interaction_ddd(double, double, double, double, double, double *,
+ void interaction_ddd(double, double, double, double, double, double *,
double *, double *, double *, double *, int, double &);
};
diff --git a/src/MANYBODY/pair_gw.cpp b/src/MANYBODY/pair_gw.cpp
index f2d3b67eb0..7649090a99 100644
--- a/src/MANYBODY/pair_gw.cpp
+++ b/src/MANYBODY/pair_gw.cpp
@@ -521,7 +521,7 @@ void PairGW::setup_params()
for (m = 0; m < nparams; m++) {
if (i == params[m].ielement && j == params[m].jelement &&
k == params[m].kelement) {
- if (n >= 0)
+ if (n >= 0)
error->all(FLERR,"Potential file has duplicate entry");
n = m;
}
diff --git a/src/MESSAGE/fix_client_md.cpp b/src/MESSAGE/fix_client_md.cpp
index aca5cd41f9..9c1bfcc796 100644
--- a/src/MESSAGE/fix_client_md.cpp
+++ b/src/MESSAGE/fix_client_md.cpp
@@ -40,11 +40,11 @@ enum{FORCES=1,ENERGY,PRESSURE,ERROR};
FixClientMD::FixClientMD(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
- if (lmp->clientserver != 1)
+ if (lmp->clientserver != 1)
error->all(FLERR,"Fix client/md requires LAMMPS be running as a client");
if (!atom->map_style) error->all(FLERR,"Fix client/md requires atom map");
- if (sizeof(tagint) != 4)
+ if (sizeof(tagint) != 4)
error->all(FLERR,"Fix client/md requires 4-byte atom IDs");
if (strcmp(update->unit_style,"real") == 0) units = REAL;
@@ -306,7 +306,7 @@ void FixClientMD::receive_fev(int vflag)
}
eng = econvert * cs->unpack_double(ENERGY);
-
+
if (vflag) {
double *v = (double *) cs->unpack(PRESSURE);
diff --git a/src/MESSAGE/message.cpp b/src/MESSAGE/message.cpp
index 329ce1fbd9..e9bff7d38a 100644
--- a/src/MESSAGE/message.cpp
+++ b/src/MESSAGE/message.cpp
@@ -51,13 +51,13 @@ void Message::command(int narg, char **arg)
strcmp(arg[2],"mpi/two") == 0) {
if (narg != 4) error->all(FLERR,"Illegal message command");
lmp->cslib = new CSlib(clientserver-1,arg[2],arg[3],&world);
-
+
} else if (strcmp(arg[2],"mpi/one") == 0) {
if (narg != 3) error->all(FLERR,"Illegal message command");
- if (!lmp->cscomm)
+ if (!lmp->cscomm)
error->all(FLERR,"Message mpi/one mode, but -mpi cmdline arg not used");
lmp->cslib = new CSlib(clientserver-1,arg[2],&lmp->cscomm,&world);
-
+
} else error->all(FLERR,"Illegal message command");
// perform initial handshake between client and server
@@ -75,16 +75,16 @@ void Message::command(int narg, char **arg)
int *fieldID,*fieldtype,*fieldlen;
int msgID = cs->recv(nfield,fieldID,fieldtype,fieldlen);
if (msgID != 0) error->one(FLERR,"Bad initial client/server handshake");
-
+
} else {
int nfield;
int *fieldID,*fieldtype,*fieldlen;
int msgID = cs->recv(nfield,fieldID,fieldtype,fieldlen);
if (msgID != 0) error->one(FLERR,"Bad initial client/server handshake");
char *pstr = cs->unpack_string(1);
- if (strcmp(pstr,arg[1]) != 0)
+ if (strcmp(pstr,arg[1]) != 0)
error->one(FLERR,"Mismatch in client/server protocol");
-
+
cs->send(0,0);
}
}
diff --git a/src/MESSAGE/server_mc.cpp b/src/MESSAGE/server_mc.cpp
index 8a7344e86b..8e9a297912 100644
--- a/src/MESSAGE/server_mc.cpp
+++ b/src/MESSAGE/server_mc.cpp
@@ -128,7 +128,7 @@ void ServerMC::loop()
update->nsteps = nsteps;
update->firststep = update->ntimestep;
update->laststep = update->ntimestep + nsteps;
-
+
update->integrate->setup(1);
update->integrate->run(nsteps);
diff --git a/src/MESSAGE/server_md.cpp b/src/MESSAGE/server_md.cpp
index aa771b7d46..8debd3a987 100644
--- a/src/MESSAGE/server_md.cpp
+++ b/src/MESSAGE/server_md.cpp
@@ -100,7 +100,7 @@ void ServerMD::loop()
if (msgID < 0) break;
// SETUP receive at beginning of each run
- // required fields: DIM, PERIODICTY, ORIGIN, BOX,
+ // required fields: DIM, PERIODICTY, ORIGIN, BOX,
// NATOMS, NTYPES, TYPES, COORDS
// optional fields: others in enum above
@@ -152,7 +152,7 @@ void ServerMD::loop()
} else error->all(FLERR,"Server md setup field unknown");
}
- if (dim == 0 || !periodicity || !origin || !box ||
+ if (dim == 0 || !periodicity || !origin || !box ||
natoms < 0 || ntypes < 0 || !types || !coords)
error->all(FLERR,"Required server md setup field not received");
@@ -164,8 +164,8 @@ void ServerMD::loop()
// reset box, global and local
// reset proc decomposition
-
- if ((box[3] != 0.0 || box[6] != 0.0 || box[7] != 0.0) &&
+
+ if ((box[3] != 0.0 || box[6] != 0.0 || box[7] != 0.0) &&
domain->triclinic == 0)
error->all(FLERR,"Server md is not initialized for a triclinic box");
@@ -194,7 +194,7 @@ void ServerMD::loop()
int ntotal;
MPI_Allreduce(&atom->nlocal,&ntotal,1,MPI_INT,MPI_SUM,world);
- if (ntotal != natoms)
+ if (ntotal != natoms)
error->all(FLERR,"Server md atom count does not match client");
atom->map_init();
@@ -247,7 +247,7 @@ void ServerMD::loop()
// reset global/local box like FixDeform at end_of_step()
if (origin && box) {
- if ((box[3] != 0.0 || box[6] != 0.0 || box[7] != 0.0) &&
+ if ((box[3] != 0.0 || box[6] != 0.0 || box[7] != 0.0) &&
domain->triclinic == 0)
error->all(FLERR,"Server md is not initialized for a triclinic box");
box_change(origin,box);
@@ -348,7 +348,7 @@ void ServerMD::send_fev(int msgID)
CSlib *cs = (CSlib *) lmp->cslib;
cs->send(msgID,3);
-
+
double *forces = NULL;
if (atom->nlocal) {
if (units != REAL) forces = &atom->f[0][0];
@@ -370,7 +370,7 @@ void ServerMD::send_fev(int msgID)
MPI_Allreduce(&eng,&engall,1,MPI_DOUBLE,MPI_SUM,world);
engall *= econvert;
cs->pack_double(ENERGY,engall);
-
+
double v[6],vall[6];
for (int i = 0; i < 6; i++)
v[i] = force->pair->virial[i];
diff --git a/src/POEMS/fix_poems.cpp b/src/POEMS/fix_poems.cpp
index a01878bffd..41cfcede34 100644
--- a/src/POEMS/fix_poems.cpp
+++ b/src/POEMS/fix_poems.cpp
@@ -366,7 +366,7 @@ void FixPOEMS::init()
int pflag = 0;
for (i = 0; i < modify->nfix; i++) {
if (strcmp(modify->fix[i]->style,"poems") == 0) pflag = 1;
- if (pflag && (modify->fmask[i] & POST_FORCE) &&
+ if (pflag && (modify->fmask[i] & POST_FORCE) &&
!modify->fix[i]->rigid_flag) {
char str[128];
snprintf(str,128,"Fix %s alters forces after fix poems",modify->fix[i]->id);
diff --git a/src/REPLICA/fix_hyper_global.cpp b/src/REPLICA/fix_hyper_global.cpp
index d119083a3b..d235b06dc0 100644
--- a/src/REPLICA/fix_hyper_global.cpp
+++ b/src/REPLICA/fix_hyper_global.cpp
@@ -44,7 +44,7 @@ using namespace FixConst;
FixHyperGlobal::FixHyperGlobal(LAMMPS *lmp, int narg, char **arg) :
FixHyper(lmp, narg, arg), blist(NULL), xold(NULL), tagold(NULL)
{
- if (atom->map_style == 0)
+ if (atom->map_style == 0)
error->all(FLERR,"Fix hyper/global command requires atom map");
if (narg != 7) error->all(FLERR,"Illegal fix hyper/global command");
@@ -392,7 +392,7 @@ void FixHyperGlobal::grow_bond()
maxbond += DELTA;
if (maxbond < 0 || maxbond > MAXSMALLINT)
error->one(FLERR,"Fix hyper/local per-processor bond count is too big");
- blist = (OneBond *)
+ blist = (OneBond *)
memory->srealloc(blist,maxbond*sizeof(OneBond),"hyper/local:blist");
}
@@ -429,7 +429,7 @@ double FixHyperGlobal::compute_vector(int i)
// i = 7 = max bond length during this run
// i = 8 = cummulative hyper time since fix created
- // i = 9 = cummulative # of event timesteps since fix created
+ // i = 9 = cummulative # of event timesteps since fix created
// i = 10 = cummulative # of atoms in events since fix created
if (i == 0) return outvec[1];
@@ -478,7 +478,7 @@ double FixHyperGlobal::query(int i)
{
if (i == 1) return compute_vector(8); // cummulative hyper time
if (i == 2) return compute_vector(9); // nevent
- if (i == 3) return compute_vector(10); // nevent_atom
+ if (i == 3) return compute_vector(10); // nevent_atom
if (i == 4) return compute_vector(4); // ave bonds/atom
if (i == 5) return compute_vector(6); // maxdrift
if (i == 6) return compute_vector(7); // maxbondlen
diff --git a/src/REPLICA/fix_hyper_local.cpp b/src/REPLICA/fix_hyper_local.cpp
index d4fa08f261..25dd3d72af 100644
--- a/src/REPLICA/fix_hyper_local.cpp
+++ b/src/REPLICA/fix_hyper_local.cpp
@@ -54,7 +54,7 @@ FixHyperLocal::FixHyperLocal(LAMMPS *lmp, int narg, char **arg) :
// local index vs global ID in same variable
// maybe need to declare them all tagint, not int
- if (atom->map_style == 0)
+ if (atom->map_style == 0)
error->all(FLERR,"Fix hyper/local command requires atom map");
if (sizeof(tagint) != sizeof(int))
@@ -81,7 +81,7 @@ FixHyperLocal::FixHyperLocal(LAMMPS *lmp, int narg, char **arg) :
alpha_user = force->numeric(FLERR,arg[8]);
boosttarget = force->numeric(FLERR,arg[9]);
- if (cutbond < 0.0 || qfactor < 0.0 || vmax < 0.0 ||
+ if (cutbond < 0.0 || qfactor < 0.0 || vmax < 0.0 ||
tequil <= 0.0 || dcut <= 0.0 || alpha_user <= 0.0 || boosttarget < 1.0)
error->all(FLERR,"Illegal fix hyper/local command");
@@ -107,7 +107,7 @@ FixHyperLocal::FixHyperLocal(LAMMPS *lmp, int narg, char **arg) :
histo_count = force->inumeric(FLERR,arg[iarg+2]);
histo_delta = force->numeric(FLERR,arg[iarg+3]);
histo_print = force->inumeric(FLERR,arg[iarg+4]);
- if (histo_every <= 0 || histo_count % 2 ||
+ if (histo_every <= 0 || histo_count % 2 ||
histo_delta <= 0.0 || histo_print <= 0)
error->all(FLERR,"Illegal fix hyper/local command");
iarg += 5;
@@ -276,16 +276,16 @@ void FixHyperLocal::init()
// warn if no drift distance added to cutghost
if (firstflag) {
- double cutghost;
- if (force->pair)
+ double cutghost;
+ if (force->pair)
cutghost = MAX(force->pair->cutforce+neighbor->skin,comm->cutghostuser);
- else
+ else
cutghost = comm->cutghostuser;
-
- if (cutghost < dcut)
+
+ if (cutghost < dcut)
error->all(FLERR,"Fix hyper/local bond cutoff exceeds ghost atom range - "
"use comm_modify cutoff command");
- if (cutghost < dcut+cutbond/2.0 && me == 0)
+ if (cutghost < dcut+cutbond/2.0 && me == 0)
error->warning(FLERR,"Fix hyper/local ghost atom range "
"may not allow for atom drift between events");
}
@@ -371,8 +371,8 @@ void FixHyperLocal::pre_neighbor()
missing_coeff += bonds[i][m].boostcoeff;
if (lostbond != IGNORE) {
char str[128];
- sprintf(str,"Fix hyper/local bond info missing for bond "
- TAGINT_FORMAT "," TAGINT_FORMAT
+ sprintf(str,"Fix hyper/local bond info missing for bond "
+ TAGINT_FORMAT "," TAGINT_FORMAT
" with coeff %g at step " BIGINT_FORMAT,
atom->tag[i],bonds[i][m].jtag,bonds[i][m].boostcoeff,
update->ntimestep);
@@ -520,7 +520,7 @@ void FixHyperLocal::pre_reverse(int /* eflag */, int /* vflag */)
i = old2now[iold];
emax = maxstrain[i];
-
+
for (jj = 0; jj < jnum; jj++) {
jold = jlist[jj];
j = old2now[jold];
@@ -722,13 +722,13 @@ void FixHyperLocal::pre_reverse(int /* eflag */, int /* vflag */)
if (me == 0) {
if (screen) {
fprintf(screen,"Histogram of bias coeffs:\n");
- for (i = 0; i < histo_count+2; i++)
+ for (i = 0; i < histo_count+2; i++)
fprintf(screen," %g",1.0*allhisto[i]/total);
fprintf(screen,"\n");
}
if (logfile) {
fprintf(logfile,"Histogram of bias coeffs:\n");
- for (i = 0; i < histo_count+2; i++)
+ for (i = 0; i < histo_count+2; i++)
fprintf(logfile," %g",1.0*allhisto[i]/total);
fprintf(logfile,"\n");
}
@@ -790,7 +790,7 @@ void FixHyperLocal::pre_reverse(int /* eflag */, int /* vflag */)
if (checkcoeff && update->ntimestep % checkcoeff_every == 0) {
int jb,jbonds;
-
+
for (i = 0; i < nlocal; i++) {
nbond = numbond[i];
for (m = 0; m < nbond; m++) {
@@ -802,9 +802,9 @@ void FixHyperLocal::pre_reverse(int /* eflag */, int /* vflag */)
jbonds = numbond[j];
for (jb = 0; jb < jbonds; jb++)
if (bonds[j][jb].jtag == itag) break;
- if (jb == jbonds)
+ if (jb == jbonds)
error->one(FLERR,"Fix hyper/local could not find duplicate bond");
- if (bonds[i][m].boostcoeff != bonds[j][jb].boostcoeff)
+ if (bonds[i][m].boostcoeff != bonds[j][jb].boostcoeff)
checkcoeff_count++;
}
}
@@ -885,7 +885,7 @@ void FixHyperLocal::build_bond_list(int natom)
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
-
+
while (1) {
bonds = (OneBond **) memory->create(bonds,nmax,maxbondperatom,
"hyper/local:bonds");
@@ -941,7 +941,7 @@ void FixHyperLocal::build_bond_list(int natom)
nbond++;
continue;
}
-
+
bonds[i][nbond].r0 = sqrt(rsq);
bonds[i][nbond].jtag = tag[j];
bonds[i][nbond].j = j;
@@ -998,7 +998,7 @@ void FixHyperLocal::build_bond_list(int natom)
/* ---------------------------------------------------------------------- */
-int FixHyperLocal::pack_forward_comm(int n, int *list, double *buf,
+int FixHyperLocal::pack_forward_comm(int n, int *list, double *buf,
int /* pbc_flag */, int * /* pbc */)
{
int i,j,m;
@@ -1233,7 +1233,7 @@ double FixHyperLocal::compute_vector(int i)
// i = 9 = average bias potential for all bonds during this run
// i = 10 = max bias potential for any bond during this run
// i = 11 = min bias potential for any bond during this run
- // i = 12 = max dist from my box of any ghost atom with
+ // i = 12 = max dist from my box of any ghost atom with
// maxstain < qfactor during this run
// i = 13 = max dist from my box of any ghost atom with
// any maxstrain during this run
@@ -1245,7 +1245,7 @@ double FixHyperLocal::compute_vector(int i)
// i = 18 = count of non-matching bias coefficients found during this run
// i = 19 = cummulative hyper time
- // i = 20 = cummulative # of event timesteps since fix created
+ // i = 20 = cummulative # of event timesteps since fix created
// i = 21 = cummulative # of atoms in events since fix created
// i = 22 = cummulative # of new bonds formed since fix created
@@ -1394,7 +1394,7 @@ double FixHyperLocal::query(int i)
{
if (i == 1) return compute_vector(19); // cummulative hyper time
if (i == 2) return compute_vector(20); // nevent
- if (i == 3) return compute_vector(21); // nevent_atom
+ if (i == 3) return compute_vector(21); // nevent_atom
if (i == 4) return compute_vector(3); // ave bonds/atom
if (i == 5) return compute_vector(6); // maxdrift
if (i == 6) return compute_vector(7); // maxbondlen
diff --git a/src/REPLICA/fix_hyper_local.h b/src/REPLICA/fix_hyper_local.h
index 967101837e..147e3ef1ef 100644
--- a/src/REPLICA/fix_hyper_local.h
+++ b/src/REPLICA/fix_hyper_local.h
@@ -82,7 +82,7 @@ class FixHyperLocal : public FixHyper {
double allboost; // sum of boostcoeff on all bonds on this step
int nnewbond; // running tally of number of new bonds created
- int maxbondperatom; // max # of bonds any atom ever has
+ int maxbondperatom; // max # of bonds any atom ever has
int commflag; // flag for communication mode
int nevent; // # of events that trigger bond rebuild
int nevent_atom; // # of atoms that experienced an event
@@ -115,7 +115,7 @@ class FixHyperLocal : public FixHyper {
double **xold; // coords of owned+ghost atoms when bonds created
tagint *tagold; // global IDs of owned+ghost atoms when b created
-
+
int maxold; // allocated size of old2now
int maxbond; // allocated size of bonds
int old_nall; // nlocal+nghost when old2now was last setup
diff --git a/src/REPLICA/hyper.cpp b/src/REPLICA/hyper.cpp
index 89409d63fc..22940de221 100644
--- a/src/REPLICA/hyper.cpp
+++ b/src/REPLICA/hyper.cpp
@@ -40,7 +40,7 @@ enum{NOHYPER,GLOBAL,LOCAL};
/* ---------------------------------------------------------------------- */
-Hyper::Hyper(LAMMPS *lmp) :
+Hyper::Hyper(LAMMPS *lmp) :
Pointers(lmp), dumplist(NULL)
{}
@@ -73,7 +73,7 @@ void Hyper::command(int narg, char **arg)
// total # of timesteps must be multiple of t_event
- if (t_event <= 0)
+ if (t_event <= 0)
error->all(FLERR,"Invalid t_event in hyper command");
if (nsteps % t_event)
error->all(FLERR,"Hyper nsteps must be multiple of t_event");
@@ -209,7 +209,7 @@ void Hyper::command(int narg, char **arg)
dynamics(t_event,time_dynamics);
fix_event->store_state_quench();
quench(0);
-
+
ecount = compute_event->all_events();
if (ecount) {
@@ -226,7 +226,7 @@ void Hyper::command(int narg, char **arg)
fix_event->store_event();
if (hyperenable) fix_hyper->build_bond_list(ecount);
}
-
+
fix_event->restore_state_quench();
istep = update->ntimestep - update->beginstep;
}
@@ -519,7 +519,7 @@ void Hyper::options(int narg, char **arg)
if (iarg+2 > narg) error->all(FLERR,"Illegal hyper command");
dumpflag = 1;
int idump = output->find_dump(arg[iarg+1]);
- if (idump < 0)
+ if (idump < 0)
error->all(FLERR,"Dump ID in hyper command does not exist");
memory->grow(dumplist,ndump+1,"hyper:dumplist");
dumplist[ndump++] = idump;
diff --git a/src/RIGID/fix_ehex.h b/src/RIGID/fix_ehex.h
index b606330f11..e29ddac135 100644
--- a/src/RIGID/fix_ehex.h
+++ b/src/RIGID/fix_ehex.h
@@ -75,7 +75,7 @@ class FixEHEX : public Fix {
/* ERROR/WARNING messages:
-E: Illegal fix ehex command: wrong number of parameters
+E: Illegal fix ehex command: wrong number of parameters
UNDOCUMENTED
@@ -87,11 +87,11 @@ E: Region ID for fix ehex does not exist
Self-explanatory.
-E: Illegal fix ehex keyword
+E: Illegal fix ehex keyword
UNDOCUMENTED
-E: You can only use the keyword 'com' together with the keyword 'constrain'
+E: You can only use the keyword 'com' together with the keyword 'constrain'
UNDOCUMENTED
diff --git a/src/RIGID/fix_rattle.h b/src/RIGID/fix_rattle.h
index a0405bbdcc..48edaef379 100644
--- a/src/RIGID/fix_rattle.h
+++ b/src/RIGID/fix_rattle.h
@@ -79,7 +79,7 @@ class FixRattle : public FixShake {
/* ERROR/WARNING messages:
-W: Fix rattle should come after all other integration fixes
+W: Fix rattle should come after all other integration fixes
UNDOCUMENTED
@@ -88,15 +88,15 @@ E: Rattle determinant = 0.0
The determinant of the matrix being solved for a single cluster
specified by the fix rattle command is numerically invalid.
-E: Rattle failed
+E: Rattle failed
UNDOCUMENTED
-E: Coordinate constraints are not satisfied up to desired tolerance
+E: Coordinate constraints are not satisfied up to desired tolerance
UNDOCUMENTED
-E: Velocity constraints are not satisfied up to desired tolerance
+E: Velocity constraints are not satisfied up to desired tolerance
UNDOCUMENTED
diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index 39c49ca1c4..8fa43b89ce 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -174,7 +174,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
MPI_Allreduce(&vmin,&minval,1,MPI_INT,MPI_MIN,world);
molecule = new tagint[nlocal];
for (i = 0; i < nlocal; i++)
- if (mask[i] & groupbit)
+ if (mask[i] & groupbit)
molecule[i] = (tagint)((tagint)value[i] - minval + 1);
delete[] value;
} else error->all(FLERR,"Unsupported fix rigid custom property");
@@ -727,7 +727,7 @@ void FixRigid::init()
int rflag = 0;
for (i = 0; i < modify->nfix; i++) {
if (modify->fix[i]->rigid_flag) rflag = 1;
- if (rflag && (modify->fmask[i] & POST_FORCE) &&
+ if (rflag && (modify->fmask[i] & POST_FORCE) &&
!modify->fix[i]->rigid_flag) {
char str[128];
snprintf(str,128,"Fix %s alters forces after fix rigid",modify->fix[i]->id);
@@ -2639,7 +2639,7 @@ int FixRigid::modify_param(int narg, char **arg)
else error->all(FLERR,"Illegal fix_modify command");
// reset fix mask
- // must do here and not in init,
+ // must do here and not in init,
// since modify.cpp::init() uses fix masks before calling fix::init()
for (int i = 0; i < modify->nfix; i++)
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index 44e1870e0a..fb185d7702 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -566,7 +566,7 @@ void FixRigidSmall::init()
int rflag = 0;
for (i = 0; i < modify->nfix; i++) {
if (modify->fix[i]->rigid_flag) rflag = 1;
- if (rflag && (modify->fmask[i] & POST_FORCE) &&
+ if (rflag && (modify->fmask[i] & POST_FORCE) &&
!modify->fix[i]->rigid_flag) {
char str[128];
snprintf(str,128,"Fix %s alters forces after fix rigid",modify->fix[i]->id);
@@ -3430,7 +3430,7 @@ int FixRigidSmall::modify_param(int narg, char **arg)
else error->all(FLERR,"Illegal fix_modify command");
// reset fix mask
- // must do here and not in init,
+ // must do here and not in init,
// since modify.cpp::init() uses fix masks before calling fix::init()
for (int i = 0; i < modify->nfix; i++)
diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp
index 6f8114042e..18682fdb9f 100644
--- a/src/SPIN/pair_spin_dmi.cpp
+++ b/src/SPIN/pair_spin_dmi.cpp
@@ -414,7 +414,7 @@ void PairSpinDmi::compute_dmi(int i, int j, double eij[3], double fmi[3], double
compute the mechanical force due to the dmi interaction between atom i and atom j
------------------------------------------------------------------------- */
-void PairSpinDmi::compute_dmi_mech(int i, int j, double rsq, double /*eij*/[3],
+void PairSpinDmi::compute_dmi_mech(int i, int j, double rsq, double /*eij*/[3],
double fi[3], double spi[3], double spj[3])
{
int *type = atom->type;
diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp
index 72a4c0d7de..8cd9d33abd 100644
--- a/src/SPIN/pair_spin_exchange.cpp
+++ b/src/SPIN/pair_spin_exchange.cpp
@@ -134,7 +134,7 @@ void PairSpinExchange::coeff(int narg, char **arg)
count++;
}
}
-
+
if (count == 0) error->all(FLERR,"Incorrect args in pair_style command");
}
@@ -395,7 +395,7 @@ void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3],
compute the mechanical force due to the exchange interaction between atom i and atom j
------------------------------------------------------------------------- */
-void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, double eij[3],
+void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, double eij[3],
double fi[3], double spi[3], double spj[3])
{
int *type = atom->type;
diff --git a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp
index 569f911eb9..0b220a3275 100644
--- a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp
+++ b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp
@@ -64,6 +64,7 @@ PairOxdna2Coaxstk::~PairOxdna2Coaxstk()
memory->destroy(cut_cxst_hc);
memory->destroy(b_cxst_lo);
memory->destroy(b_cxst_hi);
+ memory->destroy(cutsq_cxst_hc);
memory->destroy(a_cxst1);
memory->destroy(theta_cxst1_0);
diff --git a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp
index ca03bcb35c..ef0ff16150 100644
--- a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp
+++ b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp
@@ -64,6 +64,7 @@ PairOxdnaCoaxstk::~PairOxdnaCoaxstk()
memory->destroy(cut_cxst_hc);
memory->destroy(b_cxst_lo);
memory->destroy(b_cxst_hi);
+ memory->destroy(cutsq_cxst_hc);
memory->destroy(a_cxst1);
memory->destroy(theta_cxst1_0);
diff --git a/src/USER-CGDNA/pair_oxdna_hbond.cpp b/src/USER-CGDNA/pair_oxdna_hbond.cpp
index cb9f61bd7e..d8305e30de 100644
--- a/src/USER-CGDNA/pair_oxdna_hbond.cpp
+++ b/src/USER-CGDNA/pair_oxdna_hbond.cpp
@@ -74,6 +74,7 @@ PairOxdnaHbond::~PairOxdnaHbond()
memory->destroy(b_hb_lo);
memory->destroy(b_hb_hi);
memory->destroy(shift_hb);
+ memory->destroy(cutsq_hb_hc);
memory->destroy(a_hb1);
memory->destroy(theta_hb1_0);
diff --git a/src/USER-CGDNA/pair_oxdna_xstk.cpp b/src/USER-CGDNA/pair_oxdna_xstk.cpp
index c4c23bf2c9..a354a604fd 100644
--- a/src/USER-CGDNA/pair_oxdna_xstk.cpp
+++ b/src/USER-CGDNA/pair_oxdna_xstk.cpp
@@ -64,6 +64,7 @@ PairOxdnaXstk::~PairOxdnaXstk()
memory->destroy(cut_xst_hc);
memory->destroy(b_xst_lo);
memory->destroy(b_xst_hi);
+ memory->destroy(cutsq_xst_hc);
memory->destroy(a_xst1);
memory->destroy(theta_xst1_0);
diff --git a/src/USER-DIFFRACTION/compute_saed.cpp b/src/USER-DIFFRACTION/compute_saed.cpp
index 3d09955275..dcafe57ba8 100644
--- a/src/USER-DIFFRACTION/compute_saed.cpp
+++ b/src/USER-DIFFRACTION/compute_saed.cpp
@@ -281,7 +281,7 @@ ComputeSAED::~ComputeSAED()
{
memory->destroy(vector);
memory->destroy(store_tmp);
- delete ztype;
+ delete[] ztype;
}
/* ---------------------------------------------------------------------- */
diff --git a/src/USER-DIFFRACTION/compute_xrd.cpp b/src/USER-DIFFRACTION/compute_xrd.cpp
index 4d5cccdc50..d6b7549272 100644
--- a/src/USER-DIFFRACTION/compute_xrd.cpp
+++ b/src/USER-DIFFRACTION/compute_xrd.cpp
@@ -247,7 +247,7 @@ ComputeXRD::~ComputeXRD()
{
memory->destroy(array);
memory->destroy(store_tmp);
- delete ztype;
+ delete[] ztype;
}
/* ---------------------------------------------------------------------- */
diff --git a/src/USER-DIFFRACTION/fix_saed_vtk.cpp b/src/USER-DIFFRACTION/fix_saed_vtk.cpp
index 882c13bc3e..4d9af66818 100644
--- a/src/USER-DIFFRACTION/fix_saed_vtk.cpp
+++ b/src/USER-DIFFRACTION/fix_saed_vtk.cpp
@@ -287,6 +287,8 @@ FixSAEDVTK::FixSAEDVTK(LAMMPS *lmp, int narg, char **arg) :
FixSAEDVTK::~FixSAEDVTK()
{
delete [] extlist;
+ delete [] filename;
+ delete [] ids;
memory->destroy(vector);
memory->destroy(vector_total);
if (fp && me == 0) fclose(fp);
diff --git a/src/USER-INTEL/fix_intel.cpp b/src/USER-INTEL/fix_intel.cpp
index b305590729..67bf33e751 100644
--- a/src/USER-INTEL/fix_intel.cpp
+++ b/src/USER-INTEL/fix_intel.cpp
@@ -456,7 +456,7 @@ void FixIntel::pair_init_check(const bool cdmessage)
" exclusions with Intel");
}
#endif
-
+
int need_tag = 0;
if (atom->molecular) need_tag = 1;
diff --git a/src/USER-INTEL/fix_intel.h b/src/USER-INTEL/fix_intel.h
index a01ed18bfe..3810b57355 100644
--- a/src/USER-INTEL/fix_intel.h
+++ b/src/USER-INTEL/fix_intel.h
@@ -83,7 +83,7 @@ class FixIntel : public Fix {
}
inline void set_reduce_flag() { if (_nthreads > 1) _need_reduce = 1; }
inline int lrt() {
- if (force->kspace_match("pppm/intel", 0) && update->whichflag == 1)
+ if (force->kspace_match("pppm/intel", 0) && update->whichflag == 1)
return _lrt;
else return 0;
}
@@ -104,7 +104,7 @@ class FixIntel : public Fix {
int _pair_intel_count, _pair_hybrid_flag;
// These should be removed in subsequent update w/ simpler hybrid arch
int _pair_hybrid_zero, _hybrid_nonpair, _zero_master;
-
+
public:
inline int* get_overflow_flag() { return _overflow_flag; }
inline int* get_off_overflow_flag() { return _off_overflow_flag; }
@@ -215,7 +215,7 @@ class FixIntel : public Fix {
_alignvar(double _stopwatch_offload_pair[1],64);
void _sync_main_arrays(const int prereverse);
-
+
template
void reduce_results(ft * _noalias const f_in);
@@ -512,13 +512,13 @@ issues. Please use 14.0.1.106 or 15.1.133 or later.
E: Currently, cannot offload more than one intel style with hybrid.
-Currently, when using offload, hybrid pair styles can only use the intel
+Currently, when using offload, hybrid pair styles can only use the intel
suffix for one of the pair styles.
E: Cannot yet use hybrid styles with Intel offload.
The hybrid pair style configuration is not yet supported when using offload
-within the Intel package. Support is limited to hybrid/overlay or a hybrid
+within the Intel package. Support is limited to hybrid/overlay or a hybrid
style that does not require a skip list.
W: Leaving a core/node free can improve performance for offload
@@ -564,7 +564,7 @@ atoms throughout the simulation.
E: Intel package requires fdotr virial with newton on.
This error can occur with a hybrid pair style that mixes styles that are
-incompatible with the newton pair setting turned on. Try turning the
+incompatible with the newton pair setting turned on. Try turning the
newton pair setting off.
E: Add -DLMP_INTEL_NBOR_COMPAT to build for special_bond exclusions with Intel
diff --git a/src/USER-INTEL/intel_buffers.cpp b/src/USER-INTEL/intel_buffers.cpp
index b7026f90b7..c0995b6a9c 100644
--- a/src/USER-INTEL/intel_buffers.cpp
+++ b/src/USER-INTEL/intel_buffers.cpp
@@ -255,7 +255,7 @@ void IntelBuffers::free_list_local()
#endif
lmp->memory->destroy(cnumneigh);
}
-
+
#ifdef _LMP_INTEL_OFFLOAD
if (_off_map_ilist != NULL) {
const int * ilist = _off_map_ilist;
@@ -295,7 +295,7 @@ void IntelBuffers::grow_data3(NeighList *list,
{
const int size = list->get_maxlocal();
int list_num;
- for (list_num = 0; list_num < _n_list_ptrs; list_num++)
+ for (list_num = 0; list_num < _n_list_ptrs; list_num++)
if (_neigh_list_ptrs[list_num].list_ptr == (void*)list) break;
if (list_num == _n_list_ptrs) {
if (_n_list_ptrs == _max_list_ptrs) {
diff --git a/src/USER-INTEL/intel_preprocess.h b/src/USER-INTEL/intel_preprocess.h
index 178a20c6e1..2515e47c52 100644
--- a/src/USER-INTEL/intel_preprocess.h
+++ b/src/USER-INTEL/intel_preprocess.h
@@ -146,7 +146,7 @@ enum {TIME_PACK, TIME_HOST_NEIGHBOR, TIME_HOST_PAIR, TIME_OFFLOAD_NEIGHBOR,
}
#else
-
+
#define IP_PRE_edge_align(n, esize) \
#endif
diff --git a/src/USER-INTEL/npair_full_bin_ghost_intel.cpp b/src/USER-INTEL/npair_full_bin_ghost_intel.cpp
index 5149b26f2f..db4b0c50a4 100644
--- a/src/USER-INTEL/npair_full_bin_ghost_intel.cpp
+++ b/src/USER-INTEL/npair_full_bin_ghost_intel.cpp
@@ -482,7 +482,7 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list,
#endif
}
}
-
+
#ifndef _LMP_INTEL_OFFLOAD
if (exclude) {
int alln = n;
@@ -515,7 +515,7 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list,
}
}
#endif
-
+
int ns = n - maxnbors;
int alln = n;
atombin[i] = ns;
diff --git a/src/USER-INTEL/npair_halffull_newton_intel.cpp b/src/USER-INTEL/npair_halffull_newton_intel.cpp
index 93a1a97923..8248f2257a 100644
--- a/src/USER-INTEL/npair_halffull_newton_intel.cpp
+++ b/src/USER-INTEL/npair_halffull_newton_intel.cpp
@@ -61,7 +61,7 @@ void NPairHalffullNewtonIntel::build_t(NeighList *list,
const int * _noalias const numneigh_full = list->listfull->numneigh;
const int ** _noalias const firstneigh_full =
(const int ** const)list->listfull->firstneigh;
-
+
#if defined(_OPENMP)
#pragma omp parallel
#endif
@@ -148,7 +148,7 @@ void NPairHalffullNewtonIntel::build_t3(NeighList *list, int *numhalf)
const int * _noalias const numneigh_full = numhalf;
const int ** _noalias const firstneigh_full =
(const int ** const)list->listfull->firstneigh;
-
+
int packthreads = 1;
if (comm->nthreads > INTEL_HTHREADS) packthreads = comm->nthreads;
diff --git a/src/USER-INTEL/npair_intel.cpp b/src/USER-INTEL/npair_intel.cpp
index a1c0785d4c..e20c437cb7 100644
--- a/src/USER-INTEL/npair_intel.cpp
+++ b/src/USER-INTEL/npair_intel.cpp
@@ -72,7 +72,7 @@ void NPairIntel::copy_cutsq_info(IntelBuffers *buffers) {
if (cutneighghostsq)
use_ghost_cut = 1;
buffers->set_ntypes(tp1, use_ghost_cut);
-
+
flt_t **cutneighsqb = buffers->get_cutneighsq();
for (int i = 1; i <= atom->ntypes; i++)
for (int j = 1; j <= atom->ntypes; j++)
@@ -116,7 +116,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
#ifdef _LMP_INTEL_OFFLOAD
if (offload_noghost && offload) nall_t = atom->nlocal;
#endif
-
+
const int pack_width = _fix->nbor_pack_width();
const ATOM_T * _noalias const x = buffers->get_x();
@@ -146,7 +146,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
int ** _noalias const firstneigh = list->firstneigh;
int * _noalias const numneigh = list->numneigh;
int * _noalias const cnumneigh = buffers->cnumneigh();
-
+
const int nstencil = this->nstencil;
const int * _noalias const stencil = this->stencil;
const flt_t * _noalias const cutneighsq = buffers->get_cutneighsq()[0];
@@ -204,7 +204,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
}
}
const int special_bound = sb;
-
+
#ifdef _LMP_INTEL_OFFLOAD
const int * _noalias const binhead = this->binhead;
const int * _noalias const bins = this->bins;
@@ -547,7 +547,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
j = -j - 1;
} else
ofind_special(which, special, nspecial, i, tag[j]);
-
+
if (which) {
j = j ^ (which << SBBITS);
if (which < special_bound) addme = 0;
@@ -562,7 +562,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
if (THREE) {
alln = n2;
n2 = pack_offset + maxnbors;
-
+
#if defined(LMP_SIMD_COMPILER)
#pragma vector aligned
#ifdef LMP_INTEL_NBOR_COMPAT
@@ -592,7 +592,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
}
}
}
-
+
#ifndef _LMP_INTEL_OFFLOAD
if (exclude) {
neighptr2 = neighptr;
@@ -643,7 +643,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
n += pack_width;
}
#endif
-
+
for (int u = pack_offset + maxnbors; u < n2; u++) {
#ifdef LMP_INTEL_3BODY_FAST
neighptr[n] = neighptr2[u];
diff --git a/src/USER-INTEL/npair_intel.h b/src/USER-INTEL/npair_intel.h
index e47687abea..6d4e01462f 100644
--- a/src/USER-INTEL/npair_intel.h
+++ b/src/USER-INTEL/npair_intel.h
@@ -76,7 +76,7 @@ class NPairIntel : public NPair {
NPairIntel(class LAMMPS *);
~NPairIntel();
virtual void copy_neighbor_info();
-
+
#ifdef _LMP_INTEL_OFFLOAD
void grow_stencil();
#endif
@@ -86,7 +86,7 @@ class NPairIntel : public NPair {
template
void copy_cutsq_info(IntelBuffers *);
-
+
template
void bin_newton(const int, NeighList *, IntelBuffers *,
const int, const int, const int offload_end = 0);
diff --git a/src/USER-INTEL/npair_skip_intel.cpp b/src/USER-INTEL/npair_skip_intel.cpp
index 3d2463a0b9..fa202d5da1 100644
--- a/src/USER-INTEL/npair_skip_intel.cpp
+++ b/src/USER-INTEL/npair_skip_intel.cpp
@@ -109,7 +109,7 @@ void NPairSkipIntel::build_t(NeighList *list, int *numhalf, int *cnumneigh,
int my_inum = ifrom;
_inum_starts[tid] = ifrom;
-
+
// loop over parent full list
for (int ii = ifrom; ii < ito; ii++) {
const int i = ilist_skip[ii];
@@ -131,7 +131,7 @@ void NPairSkipIntel::build_t(NeighList *list, int *numhalf, int *cnumneigh,
const int j = joriginal & NEIGHMASK;
if (!ijskip[itype][type[j]]) neighptr[n++] = joriginal;
}
- numhalf[my_inum] = n;
+ numhalf[my_inum] = n;
for (int jj = jnumhalf; jj < jnum; jj++) {
const int joriginal = jlist[jj];
diff --git a/src/USER-INTEL/npair_skip_intel.h b/src/USER-INTEL/npair_skip_intel.h
index e3277708d5..6bb3dfa5d0 100644
--- a/src/USER-INTEL/npair_skip_intel.h
+++ b/src/USER-INTEL/npair_skip_intel.h
@@ -46,7 +46,7 @@ class NPairSkipIntel : public NPair {
~NPairSkipIntel();
virtual void copy_neighbor_info();
void build(class NeighList *);
-
+
protected:
FixIntel *_fix;
int *_inum_starts, *_inum_counts, *_full_props;
diff --git a/src/USER-INTEL/pair_airebo_intel.h b/src/USER-INTEL/pair_airebo_intel.h
index 8a319536de..95e054fc0f 100644
--- a/src/USER-INTEL/pair_airebo_intel.h
+++ b/src/USER-INTEL/pair_airebo_intel.h
@@ -110,7 +110,7 @@ path and name are correct.
E: Cannot yet use airebo/intel with hybrid.
Pair style airebo/intel cannot currently be used as part of a hybrid
-pair style (with the exception of hybrid/overlay).
+pair style (with the exception of hybrid/overlay).
*/
diff --git a/src/USER-INTEL/pair_buck_coul_cut_intel.cpp b/src/USER-INTEL/pair_buck_coul_cut_intel.cpp
index 3954d559e1..f82f4c1c7a 100644
--- a/src/USER-INTEL/pair_buck_coul_cut_intel.cpp
+++ b/src/USER-INTEL/pair_buck_coul_cut_intel.cpp
@@ -204,7 +204,7 @@ void PairBuckCoulCutIntel::eval(const int offload, const int vflag,
acc_t oevdwl, oecoul, ov0, ov1, ov2, ov3, ov4, ov5;
if (EFLAG || vflag)
oevdwl = oecoul = ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
- if (NEWTON_PAIR == 0 && inum != nlocal)
+ if (NEWTON_PAIR == 0 && inum != nlocal)
memset(f_start, 0, f_stride * sizeof(FORCE_T));
// loop over neighbors of my atoms
diff --git a/src/USER-INTEL/pair_dpd_intel.cpp b/src/USER-INTEL/pair_dpd_intel.cpp
index 9baa64e8e0..5d67a60c4b 100644
--- a/src/USER-INTEL/pair_dpd_intel.cpp
+++ b/src/USER-INTEL/pair_dpd_intel.cpp
@@ -521,7 +521,7 @@ void PairDPDIntel::pack_force_const(ForceConst &fc,
}
}
if (mytypes > 1 || atom->molecular) _onetype = 0;
-
+
for (int i = 0; i < 4; i++) {
fc.special_lj[i] = force->special_lj[i];
fc.special_lj[0] = 1.0;
diff --git a/src/USER-INTEL/pppm_intel.cpp b/src/USER-INTEL/pppm_intel.cpp
index f3fa8dd15d..59455bcf52 100644
--- a/src/USER-INTEL/pppm_intel.cpp
+++ b/src/USER-INTEL/pppm_intel.cpp
@@ -586,7 +586,7 @@ void PPPMIntel::fieldforce_ik(IntelBuffers *buffers)
if (force->newton_pair) zl += atom->nghost;
memset(f, 0, zl * sizeof(FORCE_T));
}
-
+
#if defined(_OPENMP)
#pragma omp parallel default(none) \
shared(nlocal, nthr) if(!_use_lrt)
@@ -737,7 +737,7 @@ void PPPMIntel::fieldforce_ad(IntelBuffers *buffers)
if (force->newton_pair) zl += atom->nghost;
memset(f, 0, zl * sizeof(FORCE_T));
}
-
+
#if defined(_OPENMP)
#pragma omp parallel default(none) \
shared(nlocal, nthr) if(!_use_lrt)
diff --git a/src/USER-MEAMC/meam_impl.cpp b/src/USER-MEAMC/meam_impl.cpp
index d4a47a4f48..b099ead8d5 100644
--- a/src/USER-MEAMC/meam_impl.cpp
+++ b/src/USER-MEAMC/meam_impl.cpp
@@ -34,12 +34,12 @@ MEAM::MEAM(Memory* mem)
maxneigh = 0;
scrfcn = dscrfcn = fcpair = NULL;
-
+
neltypes = 0;
for (int i = 0; i < maxelt; i++) {
- Omega_meam[i] = Z_meam[i] = A_meam[i] = rho0_meam[i] = beta0_meam[i] =
- beta1_meam[i]= beta2_meam[i] = beta3_meam[i] =
- t0_meam[i] = t1_meam[i] = t2_meam[i] = t3_meam[i] =
+ Omega_meam[i] = Z_meam[i] = A_meam[i] = rho0_meam[i] = beta0_meam[i] =
+ beta1_meam[i]= beta2_meam[i] = beta3_meam[i] =
+ t0_meam[i] = t1_meam[i] = t2_meam[i] = t3_meam[i] =
rho_ref_meam[i] = ibar_meam[i] = ielt_meam[i] = 0.0;
for (int j = 0; j < maxelt; j++) {
lattce_meam[i][j] = FCC;
diff --git a/src/USER-MISC/compute_stress_mop.h b/src/USER-MISC/compute_stress_mop.h
index 2047d1d54f..07bb774148 100644
--- a/src/USER-MISC/compute_stress_mop.h
+++ b/src/USER-MISC/compute_stress_mop.h
@@ -56,47 +56,47 @@ namespace LAMMPS_NS {
#endif
/* ERROR/WARNING messages:
-
+
E: Illegal ... command
-
+
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
-
+
E: Compute stress/mop incompatible with simulation dimension
-
+
Compute stress/mop only works with 3D simulations.
-
+
E: Compute stress/mop incompatible with triclinic simulation box
-
+
Self-explanatory.
-
+
E: Compute stress/mop requires a fixed simulation box
-
+
Compute stress/mop is not compatible with any change of volume or shape
or boundary conditions of the simulation box.
-
+
E: No pair style is defined for compute stress/mop
-
+
Self-explanatory. Compute stress/mop requires the definition of a pair style.
-
+
E: Pair style does not support compute stress/mop
-
+
The pair style does not have a single() function, so it can
not be invoked by compute stress/mop.
-
+
W: compute stress/mop does not account for bond potentials
-
+
W: compute stress/mop does not account for angle potentials
-
+
W: compute stress/mop does not account for dihedral potentials
-
+
W: compute stress/mop does not account for improper potentials
-
+
W: compute stress/mop does not account for kspace contributions
-
+
Compute stress/mop only accounts for pairwise additive interactions for
the computation of local stress tensor components.
-
+
*/
diff --git a/src/USER-MISC/compute_stress_mop_profile.h b/src/USER-MISC/compute_stress_mop_profile.h
index 0ab774f3db..d86237b0bd 100644
--- a/src/USER-MISC/compute_stress_mop_profile.h
+++ b/src/USER-MISC/compute_stress_mop_profile.h
@@ -70,43 +70,43 @@ namespace LAMMPS_NS {
command-line option when running LAMMPS to see the offending line.
E: Compute stress/mop/profile incompatible with simulation dimension
-
+
Compute stress/mop/profile only works with 3D simulations.
-
+
E: Compute stress/mop/profile incompatible with triclinic simulation box
-
+
Self-explanatory.
-
+
E: Compute stress/mop/profile requires a fixed simulation box
-
+
Compute stress/mop/profile is not compatible with any change of volume or shape
or boundary conditions of the simulation box.
-
+
E: No pair style is defined for compute stress/mop/profile
-
+
Self-explanatory. Compute stress/mop/profile requires the definition of a pair style.
-
+
E: Pair style does not support compute stress/mop/profile
-
+
The pair style does not have a single() function, so it can
not be invoked by compute stress/mop/profile.
-
+
E: Origin of bins for compute stress/mop/profile is out of bounds
-
+
Self-explanatory.
-
+
W: compute stress/mop/profile does not account for bond potentials
-
+
W: compute stress/mop/profile does not account for angle potentials
-
+
W: compute stress/mop/profile does not account for dihedral potentials
-
+
W: compute stress/mop/profile does not account for improper potentials
-
+
W: compute stress/mop/profile does not account for kspace contributions
-
+
Compute stress/mop/profile only accounts for pairwise additive interactions for
the computation of local stress tensor components.
-
+
*/
diff --git a/src/USER-MISC/dihedral_table_cut.cpp b/src/USER-MISC/dihedral_table_cut.cpp
index 7345bcdad1..963364d289 100644
--- a/src/USER-MISC/dihedral_table_cut.cpp
+++ b/src/USER-MISC/dihedral_table_cut.cpp
@@ -454,7 +454,7 @@ DihedralTableCut::~DihedralTableCut()
void DihedralTableCut::compute(int eflag, int vflag)
{
-
+
int i1,i2,i3,i4,i,j,k,n,type;
double edihedral;
double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm;
@@ -704,12 +704,12 @@ void DihedralTableCut::compute(int eflag, int vflag)
double gptt = 0;
if ( acos(costh12) > aat_theta0_1[type]) {
- gt *= 1-da1*da1/dtheta/dtheta;
+ gt *= 1-da1*da1/dtheta/dtheta;
gpt = -aat_k[type]*2*da1/dtheta/dtheta;
}
if ( acos(costh23) > aat_theta0_1[type]) {
- gtt *= 1-da2*da2/dtheta/dtheta;
+ gtt *= 1-da2*da2/dtheta/dtheta;
gptt = -aat_k[type]*2*da2/dtheta/dtheta;
}
@@ -717,7 +717,7 @@ void DihedralTableCut::compute(int eflag, int vflag)
for (i = 0; i < 4; i++)
for (j = 0; j < 3; j++)
- fabcd[i][j] -= - gt*gtt*fpphi*dphidr[i][j]
+ fabcd[i][j] -= - gt*gtt*fpphi*dphidr[i][j]
- gt*gptt*fphi*dthetadr[1][i][j] + gpt*gtt*fphi*dthetadr[0][i][j];
// apply force to each of 4 atoms
diff --git a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp
index 75edd42102..e9583032fe 100644
--- a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp
+++ b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp
@@ -85,7 +85,7 @@ void PairKolmogorovCrespiZ::compute(int eflag, int vflag)
double rsq,r,rhosq,exp1,exp2,r6,r8;
double frho,sumC,sumC2,sumCff,fsum,rdsq;
int *ilist,*jlist,*numneigh,**firstneigh;
-
+
evdwl = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
@@ -121,7 +121,7 @@ void PairKolmogorovCrespiZ::compute(int eflag, int vflag)
// rho^2 = r^2 - (n,r) = r^2 - z^2
rhosq = delx*delx + dely*dely;
rsq = rhosq + delz*delz;
-
+
if (rsq < cutsq[itype][jtype]) {
int iparam_ij = elem2param[map[itype]][map[jtype]];
@@ -137,7 +137,7 @@ void PairKolmogorovCrespiZ::compute(int eflag, int vflag)
exp2 = exp(-rdsq);
// note that f(rho_ij) equals f(rho_ji) as normals are all along z
- sumC = p.C0+p.C2*rdsq+p.C4*rdsq*rdsq;
+ sumC = p.C0+p.C2*rdsq+p.C4*rdsq*rdsq;
sumC2 = (2*p.C2+4*p.C4*rdsq)*p.delta2inv;
frho = exp2*sumC;
sumCff = p.C + 2*frho;
@@ -221,9 +221,9 @@ void PairKolmogorovCrespiZ::settings(int narg, char **arg)
void PairKolmogorovCrespiZ::coeff(int narg, char **arg)
{
- int i,j,n;
+ int i,j,n;
- if (narg != 3 + atom->ntypes)
+ if (narg != 3 + atom->ntypes)
error->all(FLERR,"Incorrect args for pair coefficients");
if (!allocated) allocate();
@@ -262,7 +262,7 @@ void PairKolmogorovCrespiZ::coeff(int narg, char **arg)
read_file(arg[2]);
-
+
double cut_one = cut_global;
int count = 0;
@@ -407,7 +407,7 @@ void PairKolmogorovCrespiZ::read_file(char *filename)
params[nparams].S = atof(words[10]);
// energies in meV further scaled by S
- double meV = 1.0e-3*params[nparams].S;
+ double meV = 1.0e-3*params[nparams].S;
params[nparams].C *= meV;
params[nparams].A *= meV;
params[nparams].C0 *= meV;
diff --git a/src/USER-MISC/pair_lj_mdf.cpp b/src/USER-MISC/pair_lj_mdf.cpp
index e6f174e811..4cd21b1dbe 100644
--- a/src/USER-MISC/pair_lj_mdf.cpp
+++ b/src/USER-MISC/pair_lj_mdf.cpp
@@ -82,7 +82,7 @@ void PairLJMDF::compute(int eflag, int vflag)
firstneigh = list->firstneigh;
// loop over neighbors of my atoms
-
+
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
xtmp = x[i][0];
@@ -109,7 +109,7 @@ void PairLJMDF::compute(int eflag, int vflag)
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
if (rsq > cut_inner_sq[itype][jtype]) {
- philj = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]);
+ philj = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]);
rr = sqrt(rsq);
dp = (cut[itype][jtype] - cut_inner[itype][jtype]);
diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp
index dd39002fe4..1fc4644420 100644
--- a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp
+++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp
@@ -142,7 +142,7 @@ void PairBuck6dCoulGaussDSF::compute(int eflag, int vflag)
term3 = term2*term2;
term4 = 1.0/(1.0 + term2);
term5 = 1.0/(1.0 + 2.0*term2 + term3);
- forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp;
+ forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp;
forcebuck6d -= term1*(6.0*term4 - term5*14.0*term2);
ebuck6d = buck6d1[itype][jtype]*rexp - term1*term4;
@@ -150,11 +150,11 @@ void PairBuck6dCoulGaussDSF::compute(int eflag, int vflag)
if (rsq > rsmooth_sq[itype][jtype]) {
rcu = r*rsq;
rqu = rsq*rsq;
- sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu +
+ sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu +
c2[itype][jtype]*rsq + c1[itype][jtype]*r + c0[itype][jtype];
- smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu +
+ smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu +
3.0*c3[itype][jtype]*rsq + 2.0*c2[itype][jtype]*r + c1[itype][jtype];
- // forcebuck6d is -dE/dr*r
+ // forcebuck6d is -dE/dr*r
forcebuck6d = forcebuck6d*sme - ebuck6d*smf*r; //RS was here: changed this from +E*smf to -E*smf*r
ebuck6d *= sme;
}
@@ -167,10 +167,10 @@ void PairBuck6dCoulGaussDSF::compute(int eflag, int vflag)
arg = alpha_ij[itype][jtype]*r;
erfcd = MathSpecial::expmsq(arg);
erfcc = 1 - (MathSpecial::my_erfcx(arg) * erfcd);
-
- forcecoul = prefactor * ((erfcc/r) - (2.0/MY_PIS*alpha_ij[itype][jtype]*erfcd) +
+
+ forcecoul = prefactor * ((erfcc/r) - (2.0/MY_PIS*alpha_ij[itype][jtype]*erfcd) +
r*f_shift_ij[itype][jtype]) * r;
-
+
if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
} else forcecoul = 0.0;
@@ -191,7 +191,7 @@ void PairBuck6dCoulGaussDSF::compute(int eflag, int vflag)
} else evdwl = 0.0;
if (rsq < cut_coulsq) {
- ecoul = prefactor * (erfcc - r*e_shift_ij[itype][jtype] -
+ ecoul = prefactor * (erfcc - r*e_shift_ij[itype][jtype] -
rsq*f_shift_ij[itype][jtype]);
if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
} else ecoul = 0.0;
@@ -317,7 +317,7 @@ void PairBuck6dCoulGaussDSF::init_style()
neighbor->request(this,instance_me);
- cut_coulsq = cut_coul * cut_coul;
+ cut_coulsq = cut_coul * cut_coul;
}
/* ----------------------------------------------------------------------
@@ -330,7 +330,7 @@ double PairBuck6dCoulGaussDSF::init_one(int i, int j)
double cut = MAX(cut_lj[i][j],cut_coul);
cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
-
+
//calculation of smoothing coefficients c0-c5
c0[i][j] = c1[i][j] = c2[i][j] = c3[i][j] = c4[i][j] = c5[i][j] = 0.0;
rsmooth_sq[i][j] = cut_ljsq[i][j];
@@ -347,7 +347,7 @@ double PairBuck6dCoulGaussDSF::init_one(int i, int j)
c5[i][j] = -6.0/denom;
rsmooth_sq[i][j] = rsm_sq;
}
-
+
// if offset_flag, shift is only invoked if there is not already smoothing
if (offset_flag && vdwl_smooth >= 1.0) {
double term1 = buck6d3[i][j]/pow(cut_lj[i][j],6.0);
@@ -355,12 +355,12 @@ double PairBuck6dCoulGaussDSF::init_one(int i, int j)
double rexp = exp(-cut_lj[i][j]*buck6d2[i][j]);
offset[i][j] = buck6d1[i][j]*rexp - term1*term4;
} else offset[i][j] = 0.0;
-
+
double erfcd_c = exp(-alpha_ij[i][j]*alpha_ij[i][j]*cut_coul*cut_coul);
double erfcc_c = erf(alpha_ij[i][j]*cut_coul);
f_shift_ij[i][j] = -erfcc_c/cut_coulsq + 2.0/MY_PIS*alpha_ij[i][j]*erfcd_c/cut_coul;
e_shift_ij[i][j] = erfcc_c/cut_coul - f_shift_ij[i][j]*cut_coul;
-
+
cut_ljsq[j][i] = cut_ljsq[i][j];
alpha_ij[j][i] = alpha_ij[i][j];
f_shift_ij[j][i] = f_shift_ij[i][j];
@@ -520,18 +520,18 @@ double PairBuck6dCoulGaussDSF::single(int i, int j, int itype, int jtype, double
term3 = term2*term2;
term4 = 1.0/(1.0 + term2);
term5 = 1.0/(1.0 + 2.0*term2 + term3);
- forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp;
+ forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp;
forcebuck6d -= term1*(6.0*term4 - term5*14.0*term2);
ebuck6d = buck6d1[itype][jtype]*rexp - term1*term4;
// smoothing term
if (rsq > rsmooth_sq[itype][jtype]) {
rcu = r*rsq;
rqu = rsq*rsq;
- sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu +
+ sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu +
c2[itype][jtype]*rsq + c1[itype][jtype]*r + c0[itype][jtype];
- smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu +
+ smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu +
3.0*c3[itype][jtype]*rsq + 2.0*c2[itype][jtype]*r + c1[itype][jtype];
- // forcebuck6d is -dE/dr*r
+ // forcebuck6d is -dE/dr*r
forcebuck6d = forcebuck6d*sme - ebuck6d*smf*r; //RS was here: changed this from +E*smf to -E*smf*r
ebuck6d *= sme;
}
@@ -542,7 +542,7 @@ double PairBuck6dCoulGaussDSF::single(int i, int j, int itype, int jtype, double
arg = alpha_ij[itype][jtype]*r;
erfcd = MathSpecial::expmsq(arg);
erfcc = 1 - (MathSpecial::my_erfcx(arg) * erfcd);
- forcecoul = prefactor * ((erfcc/r) - (2.0/MY_PIS*alpha_ij[itype][jtype]*erfcd) +
+ forcecoul = prefactor * ((erfcc/r) - (2.0/MY_PIS*alpha_ij[itype][jtype]*erfcd) +
r*f_shift_ij[itype][jtype]) * r;
} else forcecoul = 0.0;
@@ -555,7 +555,7 @@ double PairBuck6dCoulGaussDSF::single(int i, int j, int itype, int jtype, double
}
if (rsq < cut_coulsq) {
- phicoul = prefactor * (erfcc - r*e_shift_ij[itype][jtype] -
+ phicoul = prefactor * (erfcc - r*e_shift_ij[itype][jtype] -
rsq*f_shift_ij[itype][jtype]);
eng += phicoul;
}
diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp
index ffeb6fa957..1ca42d864e 100644
--- a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp
+++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp
@@ -144,17 +144,17 @@ void PairBuck6dCoulGaussLong::compute(int eflag, int vflag)
term3 = term2*term2;
term4 = 1.0/(1.0 + term2);
term5 = 1.0/(1.0 + 2.0*term2 + term3);
- forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp;
+ forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp;
forcebuck6d -= term1*(6.0*term4 - term5*14.0*term2);
ebuck6d = buck6d1[itype][jtype]*rexp - term1*term4;
-
+
// smoothing term
if (rsq > rsmooth_sq[itype][jtype]) {
rcu = r*rsq;
rqu = rsq*rsq;
- sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu +
+ sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu +
c2[itype][jtype]*rsq + c1[itype][jtype]*r + c0[itype][jtype];
- smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu +
+ smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu +
3.0*c3[itype][jtype]*rsq + 2.0*c2[itype][jtype]*r + c1[itype][jtype];
// forcebuck6d is -dE/dr*r
forcebuck6d = forcebuck6d*sme - ebuck6d*smf*r;
@@ -172,15 +172,15 @@ void PairBuck6dCoulGaussLong::compute(int eflag, int vflag)
arg = alpha_ij[itype][jtype]*r;
expa = MathSpecial::expmsq(arg);
erfa = 1 - (MathSpecial::my_erfcx(arg) * expa);
-
+
prefactor = qqrd2e*qtmp*q[j]/r;
falpha = erfa - EWALD_F*arg*expa;
forcecoul = prefactor * (falpha - erf + EWALD_F*grij*expm2);
if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*falpha;
-
+
// (q*q/r) * (gauss(alpha_ij) - gauss(alpha_long)
ealpha = prefactor * (erfa-erf);
- // smoothing term - NOTE: ingnored in special_bonds correction
+ // smoothing term - NOTE: ingnored in special_bonds correction
// since likely rsmooth_sq_c >> d(special)
if (rsq > rsmooth_sq_c) {
rcu = r*rsq;
@@ -191,7 +191,7 @@ void PairBuck6dCoulGaussLong::compute(int eflag, int vflag)
ealpha *= sme;
}
} else forcecoul = 0.0;
-
+
fpair = (forcecoul + factor_lj*forcebuck6d) * r2inv;
f[i][0] += delx*fpair;
@@ -340,8 +340,8 @@ void PairBuck6dCoulGaussLong::init_style()
neighbor->request(this,instance_me);
- cut_coulsq = cut_coul * cut_coul;
-
+ cut_coulsq = cut_coul * cut_coul;
+
//calculation of smoothing coefficients c0_c-c5_c for coulomb smoothing
c0_c = c1_c = c2_c = c3_c = c4_c = c5_c = 0.0;
rsmooth_sq_c = cut_coulsq;
@@ -370,7 +370,7 @@ double PairBuck6dCoulGaussLong::init_one(int i, int j)
double cut = MAX(cut_lj[i][j],cut_coul);
cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
-
+
//calculation of smoothing coefficients c0-c5
c0[i][j] = c1[i][j] = c2[i][j] = c3[i][j] = c4[i][j] = c5[i][j] = 0.0;
rsmooth_sq[i][j] = cut_ljsq[i][j];
@@ -395,7 +395,7 @@ double PairBuck6dCoulGaussLong::init_one(int i, int j)
double rexp = exp(-cut_lj[i][j]*buck6d2[i][j]);
offset[i][j] = buck6d1[i][j]*rexp - term1*term4;
} else offset[i][j] = 0.0;
-
+
cut_ljsq[j][i] = cut_ljsq[i][j];
alpha_ij[j][i] = alpha_ij[i][j];
buck6d1[j][i] = buck6d1[i][j];
@@ -557,18 +557,18 @@ double PairBuck6dCoulGaussLong::single(int i, int j, int itype, int jtype, doubl
term3 = term2*term2;
term4 = 1.0/(1.0 + term2);
term5 = 1.0/(1.0 + 2.0*term2 + term3);
- forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp;
+ forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp;
forcebuck6d -= term1*(6.0*term4 - term5*14.0*term2);
ebuck6d = buck6d1[itype][jtype]*rexp - term1*term4;
// smoothing term
if (rsq > rsmooth_sq[itype][jtype]) {
rcu = r*rsq;
rqu = rsq*rsq;
- sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu +
+ sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu +
c2[itype][jtype]*rsq + c1[itype][jtype]*r + c0[itype][jtype];
- smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu +
+ smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu +
3.0*c3[itype][jtype]*rsq + 2.0*c2[itype][jtype]*r + c1[itype][jtype];
- // forcebuck6d is -dE/dr*r
+ // forcebuck6d is -dE/dr*r
forcebuck6d = forcebuck6d*sme - ebuck6d*smf*r; //RS was here: changed this from +E*smf to -E*smf*r
ebuck6d *= sme;
}
@@ -584,12 +584,12 @@ double PairBuck6dCoulGaussLong::single(int i, int j, int itype, int jtype, doubl
arg = alpha_ij[itype][jtype]*r;
expa = MathSpecial::expmsq(arg);
erfa = 1 - (MathSpecial::my_erfcx(arg) * expa);
-
+
prefactor = force->qqrd2e * atom->q[i] * atom->q[j] / r;
falpha = erfa - EWALD_F*arg*expa;
forcecoul = prefactor * (falpha - erf + EWALD_F*grij*expm2);
if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*falpha;
-
+
ealpha = prefactor * (erfa-erf);
// smoothing term
if (rsq > rsmooth_sq_c) {
diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp
index c0f67ea60a..f8b06fdbed 100644
--- a/src/USER-PLUMED/fix_plumed.cpp
+++ b/src/USER-PLUMED/fix_plumed.cpp
@@ -224,7 +224,8 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
int ipe = modify->find_compute(id_pe);
c_pe = modify->compute[ipe];
-// Define compute to calculate pressure tensor
+ // Define compute to calculate pressure tensor
+
id_press = new char[9];
id_press = (char *) "plmd_press";
newarg = new char*[5];
@@ -268,6 +269,8 @@ FixPlumed::~FixPlumed()
delete p;
modify->delete_compute(id_pe);
modify->delete_compute(id_press);
+ delete[] id_pe;
+ delete[] id_press;
delete[] masses;
delete[] charges;
delete[] gatindex;
@@ -528,7 +531,8 @@ int FixPlumed::modify_param(int narg, char **arg)
{
if (strcmp(arg[0],"pe") == 0) {
if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
- modify->delete_compute(id_pe); delete [] id_pe;
+ modify->delete_compute(id_pe);
+ delete[] id_pe;
int n = strlen(arg[1]) + 1;
id_pe = new char[n];
strcpy(id_pe,arg[1]);
@@ -546,7 +550,8 @@ int FixPlumed::modify_param(int narg, char **arg)
} else if (strcmp(arg[0],"press") == 0) {
if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
- modify->delete_compute(id_press); delete [] id_press;
+ modify->delete_compute(id_press);
+ delete[] id_press;
int n = strlen(arg[1]) + 1;
id_press = new char[n];
strcpy(id_press,arg[1]);
diff --git a/src/USER-PTM/ptm_polar.cpp b/src/USER-PTM/ptm_polar.cpp
index d75424e11f..d5dca957be 100644
--- a/src/USER-PTM/ptm_polar.cpp
+++ b/src/USER-PTM/ptm_polar.cpp
@@ -1,5 +1,5 @@
/*******************************************************************************
- * -/_|:|_|_\-
+ * -/_|:|_|_\-
*
* This code is a modification of D.L. Theobald's QCP rotation code.
* It has been adapted to calculate the polar decomposition of a 3x3 matrix
@@ -14,7 +14,7 @@
* USA
*
* dtheobald@brandeis.edu
- *
+ *
* Pu Liu
* Johnson & Johnson Pharmaceutical Research and Development, L.L.C.
* 665 Stockton Drive
@@ -22,7 +22,7 @@
* USA
*
* pliu24@its.jnj.com
- *
+ *
*
* If you use this QCP rotation calculation method in a publication, please
* reference:
@@ -33,7 +33,7 @@
* Acta Crystallographica A 61(4):478-480.
*
* Pu Liu, Dmitris K. Agrafiotis, and Douglas L. Theobald (2009)
- * "Fast determination of the optimal rotational matrix for macromolecular
+ * "Fast determination of the optimal rotational matrix for macromolecular
* superpositions."
* Journal of Computational Chemistry 31(7):1561-1563.
*
@@ -63,7 +63,7 @@
* DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
* THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
* (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
- * OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ * OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
*
* Source: started anew.
*
@@ -82,7 +82,7 @@
*
* 2016/05/29 QCP method adapted for polar decomposition of a 3x3 matrix,
* for use in Polyhedral Template Matching.
- *
+ *
******************************************************************************/
#include
@@ -327,7 +327,7 @@ void InnerProduct(double *A, int num, const double (*coords1)[3], double (*coord
A[6] += z1 * x2;
A[7] += z1 * y2;
- A[8] += z1 * z2;
+ A[8] += z1 * z2;
}
}
diff --git a/src/USER-SCAFACOS/scafacos.cpp b/src/USER-SCAFACOS/scafacos.cpp
index 482a5586c7..4b8e10123c 100644
--- a/src/USER-SCAFACOS/scafacos.cpp
+++ b/src/USER-SCAFACOS/scafacos.cpp
@@ -65,10 +65,10 @@ void Scafacos::settings(int narg, char **arg)
if (strcmp(method,"fmm") == 0) {
tolerance_type = FCS_TOLERANCE_TYPE_ENERGY;
fmm_tuning_flag = 0;
- } else if (strcmp(method,"p3m") == 0 ||
- strcmp(method,"p2nfft") == 0 ||
+ } else if (strcmp(method,"p3m") == 0 ||
+ strcmp(method,"p2nfft") == 0 ||
strcmp(method,"ewald") == 0) {
- tolerance_type = FCS_TOLERANCE_TYPE_FIELD;
+ tolerance_type = FCS_TOLERANCE_TYPE_FIELD;
} else if (strcmp(method,"direct") == 0) {
; // direct summation has no tolerance type
} else {
@@ -100,7 +100,13 @@ void Scafacos::init()
if (logfile && me == 0) fprintf(logfile,
"Setting up ScaFaCoS with solver %s ...\n",method);
- if (!atom->q_flag)
+ if ((strcmp(method,"p3m") == 0) && (me == 0))
+ error->warning(FLERR,"Virial computation for P3M not available");
+
+ if ((strcmp(method,"ewald") == 0) && (me == 0))
+ error->warning(FLERR,"Virial computation for Ewald not available");
+
+ if (!atom->q_flag)
error->all(FLERR,"Kspace style requires atom attribute q");
if (domain->dimension == 2)
@@ -112,7 +118,7 @@ void Scafacos::init()
if (atom->natoms > INT_MAX && sizeof(int) != 8)
error->all(FLERR,"Scafacos atom count exceeds 2B");
- if (atom->molecular > 0)
+ if (atom->molecular > 0)
error->all(FLERR,
"Cannot use Scafacos with molecular charged systems yet");
@@ -140,11 +146,10 @@ void Scafacos::init()
}
double **x = atom->x;
- double *q = atom->q;
+ double *q = atom->q;
int nlocal = atom->nlocal;
- if (strcmp(method,"fmm") == 0)
- {
+ if (strcmp(method,"fmm") == 0) {
if (fmm_tuning_flag == 1)
fcs_fmm_set_internal_tuning((FCS)fcs,FCS_FMM_INHOMOGENOUS_SYSTEM);
else
@@ -152,8 +157,7 @@ void Scafacos::init()
}
// for the FMM at least one particle is required per process
- if (strcmp(method,"fmm") == 0)
- {
+ if (strcmp(method,"fmm") == 0) {
int empty = (nlocal==0)?1:0;
MPI_Allreduce(MPI_IN_PLACE,&empty,1,MPI_INT,MPI_SUM,world);
if (empty > 0)
@@ -164,7 +168,7 @@ void Scafacos::init()
result = fcs_tune((FCS)fcs,nlocal,&x[0][0],q);
check_result((void*)&result);
- // more useful here, since the parameters should be tuned now
+ // more useful here, since the parameters should be tuned now
if (me == 0) fcs_print_parameters((FCS)fcs);
}
@@ -194,12 +198,12 @@ void Scafacos::compute(int eflag, int vflag)
}
if (eflag || vflag) ev_setup(eflag,vflag);
- else
+ else
{
eflag_atom = 0;
vflag_global = 0;
}
-
+
// grow xpbc, epot, efield if necessary
if (nlocal > maxatom || maxatom == 0) {
@@ -212,11 +216,15 @@ void Scafacos::compute(int eflag, int vflag)
memory->create(efield,maxatom,3,"scafacos:efield");
}
- if (vflag_global)
- {
- fcs_set_compute_virial((FCS)fcs,1);
- //if (strcmp(method,"p3m") == 0)
- // error->all(FLERR,"ScaFaCoS p3m does not support computation of virial");
+ if (vflag_global) {
+
+ // for P3M or Ewald we cannot compute the virial. skip it.
+
+ if ((strcmp(method,"p3m") != 0)
+ && (strcmp(method,"ewald") != 0)) {
+ result = fcs_set_compute_virial((FCS)fcs,1);
+ check_result((void*)&result);
+ }
}
// pack coords into xpbc and apply PBC
@@ -230,6 +238,7 @@ void Scafacos::compute(int eflag, int vflag)
j += 3;
}
}
+
// if simulation box has changed, call fcs_tune()
if (box_has_changed()) {
@@ -245,15 +254,22 @@ void Scafacos::compute(int eflag, int vflag)
// extract virial
- if (vflag_global)
- {
- fcs_get_virial((FCS)fcs,virial_int);
- virial[0] = virial_int[0];
- virial[1] = virial_int[1];
- virial[2] = virial_int[2];
- virial[3] = virial_int[4];
- virial[4] = virial_int[5];
- virial[5] = virial_int[8];
+ if (vflag_global) {
+
+ // for P3M or Ewald we cannot compute the virial. skip it.
+
+ if ((strcmp(method,"p3m") != 0)
+ && (strcmp(method,"ewald") != 0)) {
+ result = fcs_get_virial((FCS)fcs,virial_int);
+ check_result((void*)&result);
+
+ virial[0] = virial_int[0];
+ virial[1] = virial_int[1];
+ virial[2] = virial_int[2];
+ virial[3] = virial_int[4];
+ virial[4] = virial_int[5];
+ virial[5] = virial_int[8];
+ }
}
// apply Efield to each particle
@@ -270,7 +286,7 @@ void Scafacos::compute(int eflag, int vflag)
f[i][1] += qone * efield[i][1];
f[i][2] += qone * efield[i][2];
myeng += 0.5 * qone * epot[i];
- }
+ }
if (eflag_atom) {
for (int i = 0; i < nlocal; i++)
@@ -296,50 +312,50 @@ int Scafacos::modify_param(int narg, char **arg)
if (narg < 3) error->all(FLERR,
"Illegal kspace_modify command (tolerance)");
if (strcmp(arg[2],"energy") == 0)
- tolerance_type = FCS_TOLERANCE_TYPE_ENERGY;
+ tolerance_type = FCS_TOLERANCE_TYPE_ENERGY;
else if (strcmp(arg[2],"energy_rel") == 0)
- tolerance_type = FCS_TOLERANCE_TYPE_ENERGY_REL;
+ tolerance_type = FCS_TOLERANCE_TYPE_ENERGY_REL;
else if (strcmp(arg[2],"field") == 0)
- tolerance_type = FCS_TOLERANCE_TYPE_FIELD;
+ tolerance_type = FCS_TOLERANCE_TYPE_FIELD;
else if (strcmp(arg[2],"field_rel") == 0)
- tolerance_type = FCS_TOLERANCE_TYPE_FIELD_REL;
+ tolerance_type = FCS_TOLERANCE_TYPE_FIELD_REL;
else if (strcmp(arg[2],"potential") == 0)
- tolerance_type = FCS_TOLERANCE_TYPE_POTENTIAL;
+ tolerance_type = FCS_TOLERANCE_TYPE_POTENTIAL;
else if (strcmp(arg[2],"potential_rel") == 0)
- tolerance_type = FCS_TOLERANCE_TYPE_POTENTIAL_REL;
+ tolerance_type = FCS_TOLERANCE_TYPE_POTENTIAL_REL;
else error->all(FLERR,
"Illegal kspace_modify command (tolerance argument)");
// check if method is compatatible to chosen tolerance type
if(
(
- strcmp(method,"fmm") == 0 &&
- (
- tolerance_type != FCS_TOLERANCE_TYPE_ENERGY &&
+ strcmp(method,"fmm") == 0 &&
+ (
+ tolerance_type != FCS_TOLERANCE_TYPE_ENERGY &&
tolerance_type != FCS_TOLERANCE_TYPE_ENERGY_REL
- )
- ) ||
- (
- strcmp(method,"p2nfft") == 0 &&
- (
- tolerance_type != FCS_TOLERANCE_TYPE_FIELD &&
- tolerance_type != FCS_TOLERANCE_TYPE_POTENTIAL
- )
- ) ||
- (
- strcmp(method,"p3m") == 0 &&
- (
- tolerance_type != FCS_TOLERANCE_TYPE_FIELD
- )
- ) ||
- (
- strcmp(method,"ewald") == 0 &&
- (
- tolerance_type != FCS_TOLERANCE_TYPE_FIELD
)
- )
+ ) ||
+ (
+ strcmp(method,"p2nfft") == 0 &&
+ (
+ tolerance_type != FCS_TOLERANCE_TYPE_FIELD &&
+ tolerance_type != FCS_TOLERANCE_TYPE_POTENTIAL
+ )
+ ) ||
+ (
+ strcmp(method,"p3m") == 0 &&
+ (
+ tolerance_type != FCS_TOLERANCE_TYPE_FIELD
+ )
+ ) ||
+ (
+ strcmp(method,"ewald") == 0 &&
+ (
+ tolerance_type != FCS_TOLERANCE_TYPE_FIELD
+ )
+ )
)
error->all(FLERR,"Illegal kspace_modify command \
- (invalid tolerance / method combination)");
+ (invalid tolerance / method combination)");
return 3;
}
@@ -375,7 +391,7 @@ double Scafacos::memory_usage()
}
/* ----------------------------------------------------------------------
- setup of ScaFaCoS handle with common parameters
+ setup of ScaFaCoS handle with common parameters
------------------------------------------------------------------------- */
void Scafacos::setup_handle()
@@ -443,7 +459,7 @@ bool Scafacos::box_has_changed()
int *periodicity = domain->periodicity;
double *prd = domain->prd;
- bool changed =
+ bool changed =
(periodicity[0] != old_periodicity[0]) ||
(periodicity[1] != old_periodicity[1]) ||
(periodicity[2] != old_periodicity[2]) ||
@@ -462,14 +478,14 @@ bool Scafacos::box_has_changed()
check ScaFaCoS result for error condition
------------------------------------------------------------------------- */
-void Scafacos::check_result(void* result_p)
+void Scafacos::check_result(void* result_p)
{
FCSResult result = *(FCSResult*)result_p;
if (!result) return;
std::stringstream ss;
- ss << "ScaFaCoS: " << fcs_result_get_function(result) << "\n"
+ ss << "ScaFaCoS: " << fcs_result_get_function(result) << "\n"
<< fcs_result_get_message(result) << "\n";
fcs_result_destroy(result);
std::string err_msg = ss.str();
@@ -477,4 +493,4 @@ void Scafacos::check_result(void* result_p)
error->one(FLERR,str);
}
-
+
diff --git a/src/USER-SDPD/fix_meso_move.cpp b/src/USER-SDPD/fix_meso_move.cpp
index 4e591c9088..85b08a2af7 100644
--- a/src/USER-SDPD/fix_meso_move.cpp
+++ b/src/USER-SDPD/fix_meso_move.cpp
@@ -360,7 +360,7 @@ void FixMesoMove::init () {
}
void FixMesoMove::setup_pre_force (int /*vflag*/) {
- // set vest equal to v
+ // set vest equal to v
double **v = atom->v;
double **vest = atom->vest;
int *mask = atom->mask;
diff --git a/src/USER-SDPD/fix_rigid_meso.cpp b/src/USER-SDPD/fix_rigid_meso.cpp
index 4889acd0de..49c9ca8614 100644
--- a/src/USER-SDPD/fix_rigid_meso.cpp
+++ b/src/USER-SDPD/fix_rigid_meso.cpp
@@ -20,7 +20,7 @@
/* ----------------------------------------------------------------------
Contributing author:
Morteza Jalalvand (IASBS) jalalvand.m AT gmail.com
-
+
This is an extension of fix/rigid/nve to SPH/SDPD particles
You can see the original copyright notice of fix/rigid authors above
Note that the Kamberaj paper was related to the nvt variant
@@ -53,10 +53,10 @@ FixRigid (lmp, narg, arg) {
if ((atom->e_flag != 1) || (atom->rho_flag != 1))
error->all (FLERR, "fix rigid/meso command requires atom_style with"
" both energy and density");
-
+
if (langflag || tstat_flag)
error->all (FLERR,"Can not use thermostat with fix rigid/meso");
-
+
if (pstat_flag)
error->all (FLERR,"Can not use barostat with fix rigid/meso");
@@ -277,11 +277,11 @@ void FixRigidMeso::set_xv () {
for (int i = 0; i < nlocal; i++) {
if (body[i] < 0) continue;
-
+
// half-step update of particle internal energy and density
e[i] += dtf * de[i];
rho[i] += dtf * drho[i];
-
+
ibody = body[i];
xbox = (xcmimage[i] & IMGMASK) - IMGMAX;
@@ -301,7 +301,7 @@ void FixRigidMeso::set_xv () {
x2 = x[i][2] + zbox*zprd;
}
}
-
+
v0 = v[i][0];
v1 = v[i][1];
v2 = v[i][2];
@@ -319,7 +319,7 @@ void FixRigidMeso::set_xv () {
vcm[ibody][1];
v[i][2] = omega[ibody][0]*x[i][1] - omega[ibody][1]*x[i][0] +
vcm[ibody][2];
-
+
vest[i][0] = 2*v[i][0] - v0;
vest[i][1] = 2*v[i][1] - v1;
vest[i][2] = 2*v[i][2] - v2;
@@ -406,11 +406,11 @@ void FixRigidMeso::set_v () {
for (int i = 0; i < nlocal; i++) {
if (body[i] < 0) continue;
-
+
// half-step update of particle internal energy and density
e[i] += dtf * de[i];
rho[i] += dtf * drho[i];
-
+
const int ibody = body[i];
MathExtra::matvec (ex_space[ibody],ey_space[ibody],
diff --git a/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp b/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp
index 0350843eb7..7cfc950eff 100644
--- a/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp
+++ b/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp
@@ -14,7 +14,7 @@
/* ----------------------------------------------------------------------
Contributing author:
Morteza Jalalvand (IASBS) jalalvand.m AT gmail.com
-
+
references: Espanol and Revenga, Phys Rev E 67, 026705 (2003)
------------------------------------------------------------------------- */
@@ -169,7 +169,7 @@ void PairSDPDTaitwaterIsothermal::compute (int eflag, int vflag) {
wiener[0][0] = gaussian (generator);
wiener[1][1] = gaussian (generator);
wiener[2][2] = gaussian (generator);
-
+
wiener[0][1] = wiener[1][0] = sqrt_2_inv * gaussian (generator);
wiener[0][2] = wiener[2][0] = sqrt_2_inv * gaussian (generator);
wiener[1][2] = wiener[2][1] = sqrt_2_inv * gaussian (generator);
@@ -177,18 +177,18 @@ void PairSDPDTaitwaterIsothermal::compute (int eflag, int vflag) {
wiener[0][0] = random->gaussian ();
wiener[1][1] = random->gaussian ();
wiener[2][2] = random->gaussian ();
-
+
wiener[0][1] = wiener[1][0] = sqrt_2_inv * random->gaussian ();
wiener[0][2] = wiener[2][0] = sqrt_2_inv * random->gaussian ();
wiener[1][2] = wiener[2][1] = sqrt_2_inv * random->gaussian ();
#endif
-
+
prefactor = sqrt (-4. * kBoltzmann*temperature * fvisc * dtinv) / r;
-
+
f_random[0] = prefactor * (wiener[0][0]*delx + wiener[0][1]*dely + wiener[0][2]*delz);
f_random[1] = prefactor * (wiener[1][0]*delx + wiener[1][1]*dely + wiener[1][2]*delz);
f_random[2] = prefactor * (wiener[2][0]*delx + wiener[2][1]*dely + wiener[2][2]*delz);
-
+
f[i][0] += delx * fpair + (velx + delx * delVdotDelR / rsq) * fvisc + f_random[0];
f[i][1] += dely * fpair + (vely + dely * delVdotDelR / rsq) * fvisc + f_random[1];
f[i][2] += delz * fpair + (velz + delz * delVdotDelR / rsq) * fvisc + f_random[2];
@@ -241,13 +241,13 @@ void PairSDPDTaitwaterIsothermal::settings (int narg, char **arg) {
if (narg != 2 && narg != 3)
error->all (FLERR, "Illegal number of arguments for "
"pair_style sdpd/taitwater/morris/isothermal");
-
+
temperature = force->numeric (FLERR, arg[0]);
viscosity = force->numeric (FLERR, arg[1]);
-
+
if (temperature <= 0) error->all (FLERR, "Temperature must be positive");
if (viscosity <= 0) error->all (FLERR, "Viscosity must be positive");
-
+
// seed is immune to underflow/overflow because it is unsigned
seed = comm->nprocs + comm->me + atom->nlocal;
if (narg == 3) seed += force->inumeric (FLERR, arg[2]);
@@ -266,7 +266,7 @@ void PairSDPDTaitwaterIsothermal::coeff (int narg, char **arg) {
if (narg != 5)
error->all (FLERR, "Incorrect args for pair_style "
"sph/taitwater/morris coefficients");
-
+
if (!allocated) allocate();
int ilo, ihi, jlo, jhi;
@@ -277,7 +277,7 @@ void PairSDPDTaitwaterIsothermal::coeff (int narg, char **arg) {
double soundspeed_one = force->numeric (FLERR,arg[3]);
double cut_one = force->numeric (FLERR,arg[4]);
double B_one = soundspeed_one * soundspeed_one * rho0_one / 7.0;
-
+
if (rho0_one <= 0) error->all (FLERR, "Density must be positive");
if (soundspeed_one <= 0) error->all (FLERR, "Sound speed must be positive");
if (cut_one <= 0) error->all (FLERR, "Cutoff must be positive");
@@ -304,7 +304,7 @@ void PairSDPDTaitwaterIsothermal::coeff (int narg, char **arg) {
------------------------------------------------------------------------- */
double PairSDPDTaitwaterIsothermal::init_one (int i, int j) {
- if (setflag[i][j] == 0)
+ if (setflag[i][j] == 0)
error->all(FLERR,"Not all pair sph/taitwater/morris coeffs are set");
cut[j][i] = cut[i][j];
diff --git a/src/USER-UEF/uef_utils.cpp b/src/USER-UEF/uef_utils.cpp
index a2e6cb291e..75d4ee8895 100644
--- a/src/USER-UEF/uef_utils.cpp
+++ b/src/USER-UEF/uef_utils.cpp
@@ -150,7 +150,7 @@ void UEFBox::step_deform(const double ex, const double ey)
theta[0] +=winv[0][0]*ex + winv[0][1]*ey;
theta[1] +=winv[1][0]*ex + winv[1][1]*ey;
- // deformation of the box. reduce() needs to be called regularly or
+ // deformation of the box. reduce() needs to be called regularly or
// calculation will become unstable
double eps[3];
@@ -169,7 +169,7 @@ void UEFBox::step_deform(const double ex, const double ey)
------------------------------------------------------------------------- */
bool UEFBox::reduce()
{
- // determine how many times to apply the automorphisms and find new theta
+ // determine how many times to apply the automorphisms and find new theta
// values
int f1 = round(theta[0]);
@@ -184,7 +184,7 @@ bool UEFBox::reduce()
for (int j=0;j<3;j++)
r0[k][j]=r[k][j];
- // this modifies the old change basis matrix to handle the case where the
+ // this modifies the old change basis matrix to handle the case where the
// automorphism transforms the box but the reduced basis doesn't change
// (r0 should still equal r at the end)
@@ -417,7 +417,7 @@ void make_unique(double b[3][3], int r[3][3], int ri[3][3])
if (fabs(b[0][0]) < fabs(b[0][1])) {
col_swap(b,0,1);
col_swap(r,0,1);
- col_swap(ri,0,1);
+ col_swap(ri,0,1);
}
if (fabs(b[0][0]) < fabs(b[0][2])) {
col_swap(b,0,2);
@@ -433,7 +433,7 @@ void make_unique(double b[3][3], int r[3][3], int ri[3][3])
if (b[0][0] < 0) {
neg_col(b,0);
neg_col(r,0);
- neg_col(ri,0);
+ neg_col(ri,0);
}
if (b[1][1] < 0) {
neg_col(b,1);
@@ -442,8 +442,8 @@ void make_unique(double b[3][3], int r[3][3], int ri[3][3])
}
if (det(b) < 0) {
neg_col(b,2);
- neg_col(r,2);
- neg_col(ri,2);
+ neg_col(r,2);
+ neg_col(ri,2);
}
}
}}
diff --git a/src/angle_deprecated.cpp b/src/angle_deprecated.cpp
index 66efbfacbc..b5af217b7b 100644
--- a/src/angle_deprecated.cpp
+++ b/src/angle_deprecated.cpp
@@ -52,6 +52,6 @@ void AngleDeprecated::settings(int, char **)
writemsg(lmp,"\nAngle style 'DEPRECATED' is a dummy style\n\n",0);
}
-}
+}
diff --git a/src/bond_deprecated.cpp b/src/bond_deprecated.cpp
index e7d91df7b5..567b1a4d00 100644
--- a/src/bond_deprecated.cpp
+++ b/src/bond_deprecated.cpp
@@ -52,6 +52,6 @@ void BondDeprecated::settings(int, char **)
writemsg(lmp,"\nBond style 'DEPRECATED' is a dummy style\n\n",0);
}
-}
+}
diff --git a/src/compute_adf.cpp b/src/compute_adf.cpp
index 885a051b5b..e9f9ba2b6f 100644
--- a/src/compute_adf.cpp
+++ b/src/compute_adf.cpp
@@ -45,7 +45,7 @@ enum{DEGREE, RADIAN, COSINE};
ComputeADF::ComputeADF(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg),
- ilo(NULL), ihi(NULL), jlo(NULL), jhi(NULL), klo(NULL), khi(NULL),
+ ilo(NULL), ihi(NULL), jlo(NULL), jhi(NULL), klo(NULL), khi(NULL),
hist(NULL), histall(NULL),
rcutinnerj(NULL), rcutinnerk(NULL),
rcutouterj(NULL), rcutouterk(NULL),
@@ -53,7 +53,7 @@ ComputeADF::ComputeADF(LAMMPS *lmp, int narg, char **arg) :
iatomcount(NULL), iatomcountall(NULL), iatomflag(NULL),
maxjatom(NULL), maxkatom(NULL),
numjatom(NULL), numkatom(NULL),
- neighjatom(NULL),neighkatom(NULL),
+ neighjatom(NULL),neighkatom(NULL),
jatomflag(NULL), katomflag(NULL),
maxjkatom(NULL), numjkatom(NULL),
neighjkatom(NULL), bothjkatom(NULL), delrjkatom(NULL)
@@ -99,7 +99,7 @@ ComputeADF::ComputeADF(LAMMPS *lmp, int narg, char **arg) :
if (!nargtriple) ntriples = 1;
else {
- if (nargtriple % nargsperadf)
+ if (nargtriple % nargsperadf)
error->all(FLERR,"Illegal compute adf command");
ntriples = nargtriple/nargsperadf;
}
@@ -140,8 +140,8 @@ ComputeADF::ComputeADF(LAMMPS *lmp, int narg, char **arg) :
force->bounds(FLERR,arg[iarg],atom->ntypes,ilo[m],ihi[m]);
force->bounds(FLERR,arg[iarg+1],atom->ntypes,jlo[m],jhi[m]);
force->bounds(FLERR,arg[iarg+2],atom->ntypes,klo[m],khi[m]);
- if (ilo[m] > ihi[m] ||
- jlo[m] > jhi[m] ||
+ if (ilo[m] > ihi[m] ||
+ jlo[m] > jhi[m] ||
klo[m] > khi[m])
error->all(FLERR,"Illegal compute adf command");
rcutinnerj[m] = force->numeric(FLERR,arg[iarg+3]);
@@ -157,7 +157,7 @@ ComputeADF::ComputeADF(LAMMPS *lmp, int narg, char **arg) :
}
// identify central atom types
-
+
int i,j,k;
for (int m = 0; m < ntriples; m++) {
@@ -311,13 +311,13 @@ void ComputeADF::init()
int x0;
if (ordinate_style == DEGREE) {
- deltax = MY_PI / nbin * rad2deg;
- deltaxinv = nbin / MY_PI;
+ deltax = MY_PI / nbin * rad2deg;
+ deltaxinv = nbin / MY_PI;
x0 = 0.0;
} else if (ordinate_style == RADIAN) {
deltax = MY_PI / nbin;
- deltaxinv = nbin / MY_PI;
+ deltaxinv = nbin / MY_PI;
x0 = 0.0;
} else if (ordinate_style == COSINE) {
@@ -392,7 +392,7 @@ void ComputeADF::compute_array()
// tally the ADFs
// all three atoms i, j, and k must be in fix group
// tally I,J,K triple only if I is central atom
- // and J,K matches unordered neighbor types (JJ,KK)
+ // and J,K matches unordered neighbor types (JJ,KK)
double **x = atom->x;
int *type = atom->type;
@@ -422,22 +422,22 @@ void ComputeADF::compute_array()
numkatom[m] = 0;
numjkatom[m] = 0;
}
-
+
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_lj = special_lj[sbmask(j)];
factor_coul = special_coul[sbmask(j)];
j &= NEIGHMASK;
-
+
// if both weighting factors are 0, skip this pair
// could be 0 and still be in neigh list for long-range Coulombics
// want consistency with non-charged triples which wouldn't be in list
-
+
if (factor_lj == 0.0 && factor_coul == 0.0) continue;
-
+
if (!(mask[j] & groupbit)) continue;
jtype = type[j];
-
+
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
@@ -451,8 +451,8 @@ void ComputeADF::compute_array()
if (!iatomflag[m][itype]) continue;
int jflag = 0;
- if (jatomflag[m][jtype] &&
- rsq >= rcutinnerj[m]*rcutinnerj[m] &&
+ if (jatomflag[m][jtype] &&
+ rsq >= rcutinnerj[m]*rcutinnerj[m] &&
rsq <= rcutouterj[m]*rcutouterj[m]) {
jflag = 1;
jatom = numjatom[m]++;
@@ -462,10 +462,10 @@ void ComputeADF::compute_array()
memory->grow(neighjatom[m],maxjatom[m],"adf:neighjatom");
}
}
-
+
int kflag = 0;
- if (katomflag[m][jtype] &&
- rsq >= rcutinnerk[m]*rcutinnerk[m] &&
+ if (katomflag[m][jtype] &&
+ rsq >= rcutinnerk[m]*rcutinnerk[m] &&
rsq <= rcutouterk[m]*rcutouterk[m]) {
kflag = 1;
katom = numkatom[m]++;
@@ -492,7 +492,7 @@ void ComputeADF::compute_array()
memory->grow(delrjkatom[m],maxjkatom[m],4,"adf:delrjkatom");
}
- // indicate if atom in both lists
+ // indicate if atom in both lists
if (jflag && kflag)
bothjkatom[m][jk] = 1;
@@ -558,7 +558,7 @@ void ComputeADF::compute_array()
// copy into output array
for (m = 0; m < ntriples; m++) {
-
+
double count = 0;
for (ibin = 0; ibin < nbin; ibin++)
count += histall[m][ibin];
diff --git a/src/compute_angle_local.cpp b/src/compute_angle_local.cpp
index cf5c9e808d..641784fe03 100644
--- a/src/compute_angle_local.cpp
+++ b/src/compute_angle_local.cpp
@@ -53,7 +53,7 @@ ComputeAngleLocal::ComputeAngleLocal(LAMMPS *lmp, int narg, char **arg) :
bstyle = new int[nvalues];
vstr = new char*[nvalues];
vvar = new int[nvalues];
-
+
nvalues = 0;
tflag = 0;
nvar = 0;
@@ -78,7 +78,7 @@ ComputeAngleLocal::ComputeAngleLocal(LAMMPS *lmp, int narg, char **arg) :
setflag = 0;
tstr = NULL;
-
+
while (iarg < narg) {
if (strcmp(arg[iarg],"set") == 0) {
setflag = 1;
@@ -114,7 +114,7 @@ ComputeAngleLocal::ComputeAngleLocal(LAMMPS *lmp, int narg, char **arg) :
if (!input->variable->internalstyle(tvar))
error->all(FLERR,"Variable for compute angle/local is invalid style");
}
- } else if (setflag)
+ } else if (setflag)
error->all(FLERR,"Compute angle/local set with no variable");
// initialize output
@@ -289,7 +289,7 @@ int ComputeAngleLocal::compute_angles(int flag)
if (nvalues == 1) ptr = &vlocal[m];
else ptr = alocal[m];
-
+
if (nvar) {
ivar = 0;
if (tstr) input->variable->internal_set(tvar,theta);
diff --git a/src/compute_bond_local.cpp b/src/compute_bond_local.cpp
index 72ce2b5f8d..adbbde1a0c 100644
--- a/src/compute_bond_local.cpp
+++ b/src/compute_bond_local.cpp
@@ -55,7 +55,7 @@ ComputeBondLocal::ComputeBondLocal(LAMMPS *lmp, int narg, char **arg) :
bstyle = new int[nvalues];
vstr = new char*[nvalues];
vvar = new int[nvalues];
-
+
nvalues = 0;
nvar = 0;
@@ -82,7 +82,7 @@ ComputeBondLocal::ComputeBondLocal(LAMMPS *lmp, int narg, char **arg) :
setflag = 0;
dstr = NULL;
-
+
while (iarg < narg) {
if (strcmp(arg[iarg],"set") == 0) {
setflag = 1;
@@ -117,10 +117,10 @@ ComputeBondLocal::ComputeBondLocal(LAMMPS *lmp, int narg, char **arg) :
if (!input->variable->internalstyle(dvar))
error->all(FLERR,"Variable for compute bond/local is invalid style");
}
- } else if (setflag)
+ } else if (setflag)
error->all(FLERR,"Compute bond/local set with no variable");
-
+
// set singleflag if need to call bond->single()
// set velflag if compute any quantities based on velocities
diff --git a/src/compute_chunk_spread_atom.cpp b/src/compute_chunk_spread_atom.cpp
index c5fd27b0c1..36fad5cca1 100644
--- a/src/compute_chunk_spread_atom.cpp
+++ b/src/compute_chunk_spread_atom.cpp
@@ -117,7 +117,7 @@ ComputeChunkSpreadAtom(LAMMPS *lmp, int narg, char **arg) :
"does not exist");
char *ptr = strstr(modify->compute[icompute]->style,"/chunk");
- if (!ptr || (ptr != modify->compute[icompute]->style +
+ if (!ptr || (ptr != modify->compute[icompute]->style +
strlen(modify->compute[icompute]->style) - strlen("/chunk")))
error->all(FLERR,"Compute for compute chunk/spread/atom "
"does not calculate per-chunk values");
diff --git a/src/compute_dihedral_local.cpp b/src/compute_dihedral_local.cpp
index 919081236c..9e18d03f9f 100644
--- a/src/compute_dihedral_local.cpp
+++ b/src/compute_dihedral_local.cpp
@@ -56,7 +56,7 @@ ComputeDihedralLocal::ComputeDihedralLocal(LAMMPS *lmp, int narg, char **arg) :
bstyle = new int[nvalues];
vstr = new char*[nvalues];
vvar = new int[nvalues];
-
+
nvalues = 0;
nvar = 0;
@@ -77,11 +77,11 @@ ComputeDihedralLocal::ComputeDihedralLocal(LAMMPS *lmp, int narg, char **arg) :
setflag = 0;
pstr = NULL;
-
+
while (iarg < narg) {
if (strcmp(arg[iarg],"set") == 0) {
setflag = 1;
- if (iarg+3 > narg)
+ if (iarg+3 > narg)
error->all(FLERR,"Illegal compute dihedral/local command");
if (strcmp(arg[iarg+1],"phi") == 0) {
delete [] pstr;
@@ -115,7 +115,7 @@ ComputeDihedralLocal::ComputeDihedralLocal(LAMMPS *lmp, int narg, char **arg) :
if (!input->variable->internalstyle(pvar))
error->all(FLERR,"Variable for compute dihedral/local is invalid style");
}
- } else if (setflag)
+ } else if (setflag)
error->all(FLERR,"Compute dihedral/local set with no variable");
// initialize output
@@ -295,17 +295,17 @@ int ComputeDihedralLocal::compute_dihedrals(int flag)
if (rasq > 0) ra2inv = 1.0/rasq;
if (rbsq > 0) rb2inv = 1.0/rbsq;
rabinv = sqrt(ra2inv*rb2inv);
-
+
c = (ax*bx + ay*by + az*bz)*rabinv;
s = rg*rabinv*(ax*vb3x + ay*vb3y + az*vb3z);
-
+
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;
phi = atan2(s,c);
if (nvalues == 1) ptr = &vlocal[m];
else ptr = alocal[m];
-
+
if (nvar) {
ivar = 0;
if (pstr) input->variable->internal_set(pvar,phi);
diff --git a/src/compute_displace_atom.cpp b/src/compute_displace_atom.cpp
index 0b6b40b62a..d8f279058e 100644
--- a/src/compute_displace_atom.cpp
+++ b/src/compute_displace_atom.cpp
@@ -48,7 +48,7 @@ ComputeDisplaceAtom::ComputeDisplaceAtom(LAMMPS *lmp, int narg, char **arg) :
int iarg = 3;
while (iarg < narg) {
if (strcmp(arg[iarg],"refresh") == 0) {
- if (iarg+2 > narg)
+ if (iarg+2 > narg)
error->all(FLERR,"Illegal compute displace/atom command");
refreshflag = 1;
delete [] rvar;
@@ -63,7 +63,7 @@ ComputeDisplaceAtom::ComputeDisplaceAtom(LAMMPS *lmp, int narg, char **arg) :
if (refreshflag) {
ivar = input->variable->find(rvar);
- if (ivar < 0)
+ if (ivar < 0)
error->all(FLERR,"Variable name for compute displace/atom does not exist");
if (input->variable->atomstyle(ivar) == 0)
error->all(FLERR,"Compute displace/atom variable "
diff --git a/src/compute_rdf.cpp b/src/compute_rdf.cpp
index 0809cc8b8e..d49485b4ea 100644
--- a/src/compute_rdf.cpp
+++ b/src/compute_rdf.cpp
@@ -77,7 +77,7 @@ ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) :
// pairwise args
if (nargpair == 0) npairs = 1;
- else {
+ else {
if (nargpair % 2) error->all(FLERR,"Illegal compute rdf command");
npairs = nargpair/2;
}
diff --git a/src/compute_reduce_chunk.cpp b/src/compute_reduce_chunk.cpp
index beebc5f411..32c4d9c786 100644
--- a/src/compute_reduce_chunk.cpp
+++ b/src/compute_reduce_chunk.cpp
@@ -51,7 +51,7 @@ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) :
init_chunk();
// mode
-
+
if (strcmp(arg[4],"sum") == 0) mode = SUM;
else if (strcmp(arg[4],"min") == 0) mode = MINN;
else if (strcmp(arg[4],"max") == 0) mode = MAXX;
@@ -118,7 +118,7 @@ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) :
}
// error check
-
+
for (int i = 0; i < nvalues; i++) {
if (which[i] == COMPUTE) {
int icompute = modify->find_compute(ids[i]);
@@ -134,11 +134,11 @@ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) :
if (argindex[i] && modify->compute[icompute]->size_peratom_cols == 0)
error->all(FLERR,"Compute reduce/chunk compute does not "
"calculate a per-atom array");
- if (argindex[i] &&
+ if (argindex[i] &&
argindex[i] > modify->compute[icompute]->size_peratom_cols)
error->all(FLERR,
"Compute reduce/chunk compute array is accessed out-of-range");
-
+
} else if (which[i] == FIX) {
int ifix = modify->find_fix(ids[i]);
if (ifix < 0)
@@ -156,7 +156,7 @@ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) :
if (argindex[i] && argindex[i] > modify->fix[ifix]->size_peratom_cols)
error->all(FLERR,"Compute reduce/chunk fix array is "
"accessed out-of-range");
-
+
} else if (which[i] == VARIABLE) {
int ivariable = input->variable->find(ids[i]);
if (ivariable < 0)
@@ -181,7 +181,7 @@ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) :
}
// setup
-
+
if (mode == SUM) initvalue = 0.0;
else if (mode == MINN) initvalue = BIG;
else if (mode == MAXX) initvalue = -BIG;
@@ -199,7 +199,7 @@ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) :
ComputeReduceChunk::~ComputeReduceChunk()
{
delete [] idchunk;
-
+
delete [] which;
delete [] argindex;
for (int m = 0; m < nvalues; m++) delete [] ids[m];
@@ -210,7 +210,7 @@ ComputeReduceChunk::~ComputeReduceChunk()
memory->destroy(vglobal);
memory->destroy(alocal);
memory->destroy(aglobal);
-
+
memory->destroy(varatom);
}
@@ -284,11 +284,11 @@ void ComputeReduceChunk::compute_vector()
}
// perform local reduction of single peratom value
-
+
compute_one(0,vlocal,1);
-
+
// reduce the per-chunk values across all procs
-
+
if (mode == SUM)
MPI_Allreduce(vlocal,vglobal,nchunk,MPI_DOUBLE,MPI_SUM,world);
else if (mode == MINN)
@@ -296,7 +296,7 @@ void ComputeReduceChunk::compute_vector()
else if (mode == MAXX)
MPI_Allreduce(vlocal,vglobal,nchunk,MPI_DOUBLE,MPI_MAX,world);
}
-
+
/* ---------------------------------------------------------------------- */
void ComputeReduceChunk::compute_array()
@@ -324,11 +324,11 @@ void ComputeReduceChunk::compute_array()
}
// perform local reduction of all peratom values
-
+
for (int m = 0; m < nvalues; m++) compute_one(m,&alocal[0][m],nvalues);
// reduce the per-chunk values across all procs
-
+
if (mode == SUM)
MPI_Allreduce(&alocal[0][0],&aglobal[0][0],nchunk*nvalues,
MPI_DOUBLE,MPI_SUM,world);
@@ -339,13 +339,13 @@ void ComputeReduceChunk::compute_array()
MPI_Allreduce(&alocal[0][0],&aglobal[0][0],nchunk*nvalues,
MPI_DOUBLE,MPI_MAX,world);
}
-
+
/* ---------------------------------------------------------------------- */
void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride)
{
// initialize per-chunk values in accumulation vector
-
+
for (int i = 0; i < nchunk; i += nstride) vchunk[i] = initvalue;
// loop over my atoms
@@ -382,7 +382,7 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride)
combine(vchunk[index*nstride],acompute[i][argindexm1]);
}
}
-
+
// access fix fields, check if fix frequency is a match
} else if (which[m] == FIX) {
diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index 383c60f1cd..9c536dcbc6 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -576,11 +576,11 @@ void CreateAtoms::add_single()
if (triclinic) {
domain->x2lamda(xone,lamda);
if (remapflag) {
- if (domain->xperiodic && (lamda[0] < 0.0 || lamda[0] >= 1.0))
+ if (domain->xperiodic && (lamda[0] < 0.0 || lamda[0] >= 1.0))
lamda[0] = 0.0;
- if (domain->yperiodic && (lamda[1] < 0.0 || lamda[1] >= 1.0))
+ if (domain->yperiodic && (lamda[1] < 0.0 || lamda[1] >= 1.0))
lamda[1] = 0.0;
- if (domain->zperiodic && (lamda[2] < 0.0 || lamda[2] >= 1.0))
+ if (domain->zperiodic && (lamda[2] < 0.0 || lamda[2] >= 1.0))
lamda[2] = 0.0;
}
coord = lamda;
diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp
index e26ecad5f3..ec713b8b84 100644
--- a/src/delete_atoms.cpp
+++ b/src/delete_atoms.cpp
@@ -68,7 +68,7 @@ void DeleteAtoms::command(int narg, char **arg)
if (allflag) {
int igroup = group->find("all");
- if ((igroup >= 0) &&
+ if ((igroup >= 0) &&
modify->check_rigid_group_overlap(group->bitmask[igroup]))
error->warning(FLERR,"Attempting to delete atoms in rigid bodies");
} else {
diff --git a/src/dihedral_deprecated.cpp b/src/dihedral_deprecated.cpp
index 138d0971a8..70888ca76d 100644
--- a/src/dihedral_deprecated.cpp
+++ b/src/dihedral_deprecated.cpp
@@ -52,6 +52,6 @@ void DihedralDeprecated::settings(int, char **)
writemsg(lmp,"\nDihedral style 'DEPRECATED' is a dummy style\n\n",0);
}
-}
+}
diff --git a/src/fix_group.cpp b/src/fix_group.cpp
index 0980ff5456..8a332bed95 100644
--- a/src/fix_group.cpp
+++ b/src/fix_group.cpp
@@ -205,7 +205,7 @@ void FixGroup::set_group()
// invoke atom-style variable if defined
// set post_integrate flag to 1, then unset after
- // this is for any compute to check if it needs to
+ // this is for any compute to check if it needs to
// operate differently due to invocation this early in timestep
// e.g. perform ghost comm update due to atoms having just moved
diff --git a/src/fix_restrain.cpp b/src/fix_restrain.cpp
index bb09116374..08485d65b3 100644
--- a/src/fix_restrain.cpp
+++ b/src/fix_restrain.cpp
@@ -191,7 +191,7 @@ void FixRestrain::min_setup(int vflag)
void FixRestrain::post_force(int /*vflag*/)
{
energy = 0.0;
-
+
ebond = 0.0;
eangle = 0.0;
edihed = 0.0;
@@ -658,7 +658,7 @@ double FixRestrain::compute_vector(int n)
} else if (n == 1) {
MPI_Allreduce(&eangle,&eangle_all,1,MPI_DOUBLE,MPI_SUM,world);
return eangle_all;
- } else if (n == 2) {
+ } else if (n == 2) {
MPI_Allreduce(&edihed,&edihed_all,1,MPI_DOUBLE,MPI_SUM,world);
return edihed_all;
} else {
diff --git a/src/improper_deprecated.cpp b/src/improper_deprecated.cpp
index e03fd785a7..6f4d08764f 100644
--- a/src/improper_deprecated.cpp
+++ b/src/improper_deprecated.cpp
@@ -52,6 +52,6 @@ void ImproperDeprecated::settings(int, char **)
writemsg(lmp,"\nImproper style 'DEPRECATED' is a dummy style\n\n",0);
}
-}
+}
diff --git a/src/lammps.cpp b/src/lammps.cpp
index 699efe37a3..894239924d 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -65,13 +65,15 @@ static void print_style(FILE *fp, const char *str, int &pos);
input is allocated at end after MPI info is setup
------------------------------------------------------------------------- */
-LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
+LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
+ memory(NULL), error(NULL), universe(NULL), input(NULL), atom(NULL),
+ update(NULL), neighbor(NULL), comm(NULL), domain(NULL), force(NULL),
+ modify(NULL), group(NULL), output(NULL), timer(NULL), kokkos(NULL),
+ atomKK(NULL), memoryKK(NULL), python(NULL), citeme(NULL)
{
memory = new Memory(this);
error = new Error(this);
universe = new Universe(this,communicator);
- output = NULL;
- python = NULL;
clientserver = 0;
cslib = NULL;
diff --git a/src/library.cpp b/src/library.cpp
index a46689da09..429dd14cd9 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -957,7 +957,7 @@ void lammps_gather_atoms_concat(void *ptr, char *name,
}
// perform MPI_Allgatherv on each proc's chunk of Nlocal atoms
-
+
int nprocs = lmp->comm->nprocs;
int *recvcounts,*displs;
@@ -1078,7 +1078,7 @@ void lammps_gather_atoms_subset(void *ptr, char *name,
LAMMPS *lmp = (LAMMPS *) ptr;
BEGIN_CAPTURE
- {
+ {
int i,j,m,offset;
tagint id;
@@ -1319,9 +1319,9 @@ void lammps_scatter_atoms(void *ptr, char *name,
------------------------------------------------------------------------- */
void lammps_scatter_atoms_subset(void *ptr, char *name,
- int type, int count,
+ int type, int count,
int ndata, int *ids, void *data)
-{
+{
LAMMPS *lmp = (LAMMPS *) ptr;
BEGIN_CAPTURE
diff --git a/src/pair_deprecated.cpp b/src/pair_deprecated.cpp
index 20b5c9775b..d8b3716341 100644
--- a/src/pair_deprecated.cpp
+++ b/src/pair_deprecated.cpp
@@ -52,6 +52,6 @@ void PairDeprecated::settings(int, char **)
writemsg(lmp,"\nPair style 'DEPRECATED' is a dummy style\n\n",0);
}
-}
+}
diff --git a/src/version.h b/src/version.h
index d907ef2b85..9b4a006f86 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "27 Nov 2018"
+#define LAMMPS_VERSION "12 Dec 2018"
diff --git a/src/write_data.cpp b/src/write_data.cpp
index f18e30de52..7047aacfd4 100644
--- a/src/write_data.cpp
+++ b/src/write_data.cpp
@@ -255,7 +255,7 @@ void WriteData::header()
}
}
- if (fixflag)
+ if (fixflag)
for (int i = 0; i < modify->nfix; i++)
if (modify->fix[i]->wd_header)
for (int m = 0; m < modify->fix[i]->wd_header; m++)