update example inputs and log files for current state of affairs
This commit is contained in:
Axel Kohlmeyer
@ -32,10 +32,12 @@ neigh_modify every 10 delay 0 check no
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
||||
|
||||
variable nqeq equal f_2
|
||||
|
||||
thermo 10
|
||||
thermo_style custom step temp epair etotal press &
|
||||
v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa &
|
||||
v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
||||
v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
|
||||
|
||||
timestep 1.0
|
||||
|
||||
|
||||
@ -31,11 +31,12 @@ neigh_modify every 10 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reax/c
|
||||
variable nqeq equal f_2
|
||||
|
||||
thermo 10
|
||||
thermo_style custom step temp epair etotal press &
|
||||
v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa &
|
||||
v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
||||
v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
|
||||
|
||||
timestep 1.0
|
||||
|
||||
|
||||
@ -32,11 +32,12 @@ neigh_modify delay 0 every 5 check no
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
||||
fix 4 all reax/c/bonds 5 bonds.reaxc
|
||||
variable nqeq equal f_2
|
||||
|
||||
thermo 5
|
||||
thermo_style custom step temp epair etotal press &
|
||||
v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa &
|
||||
v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
||||
v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
|
||||
|
||||
timestep 0.0625
|
||||
|
||||
|
||||
@ -32,11 +32,12 @@ neigh_modify delay 0 every 5 check no
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reax/c
|
||||
fix 4 all reax/c/bonds 5 bonds.reaxc
|
||||
variable nqeq equal f_2
|
||||
|
||||
thermo 5
|
||||
thermo_style custom step temp epair etotal press &
|
||||
v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa &
|
||||
v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
||||
v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
|
||||
|
||||
timestep 0.0625
|
||||
|
||||
|
||||
154
examples/reax/log.21Apr21.reaxc.rdx-shielded.g++.1
Normal file
154
examples/reax/log.21Apr21.reaxc.rdx-shielded.g++.1
Normal file
@ -0,0 +1,154 @@
|
||||
LAMMPS (8 Apr 2021)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# ReaxFF potential for RDX system
|
||||
# this run is equivalent to reax/in.reax.rdx
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.rdx
|
||||
Reading data file ...
|
||||
orthogonal box = (35.000000 35.000000 35.000000) to (48.000000 48.000000 48.000000)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
21 atoms
|
||||
read_data CPU = 0.001 seconds
|
||||
|
||||
pair_style reax/c control.reax_c.rdx
|
||||
WARNING: Ignoring inactive control parameter: simulation_name (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: energy_update_freq (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/USER-REAXC/reaxc_control.cpp:113)
|
||||
WARNING: Ignoring inactive control parameter: traj_title (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: atom_info (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: atom_forces (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: atom_velocities (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: bond_info (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: angle_info (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
pair_coeff * * ffield.reax C H O N
|
||||
Reading potential file ffield.reax with DATE: 2010-02-19
|
||||
|
||||
compute reax all pair reax/c
|
||||
|
||||
variable eb equal c_reax[1]
|
||||
variable ea equal c_reax[2]
|
||||
variable elp equal c_reax[3]
|
||||
variable emol equal c_reax[4]
|
||||
variable ev equal c_reax[5]
|
||||
variable epen equal c_reax[6]
|
||||
variable ecoa equal c_reax[7]
|
||||
variable ehb equal c_reax[8]
|
||||
variable et equal c_reax[9]
|
||||
variable eco equal c_reax[10]
|
||||
variable ew equal c_reax[11]
|
||||
variable ep equal c_reax[12]
|
||||
variable efi equal c_reax[13]
|
||||
variable eqeq equal c_reax[14]
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
||||
|
||||
variable nqeq equal f_2
|
||||
|
||||
thermo 10
|
||||
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
|
||||
|
||||
timestep 1.0
|
||||
|
||||
#dump 1 all atom 10 dump.reaxc.rdx
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
run 100
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- pair reax/c command:
|
||||
|
||||
@Article{Aktulga12,
|
||||
author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
|
||||
title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
|
||||
journal = {Parallel Computing},
|
||||
year = 2012,
|
||||
volume = 38,
|
||||
pages = {245--259}
|
||||
}
|
||||
|
||||
- fix qeq/reax command:
|
||||
|
||||
@Article{Aktulga12,
|
||||
author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
|
||||
title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
|
||||
journal = {Parallel Computing},
|
||||
year = 2012,
|
||||
volume = 38,
|
||||
pages = {245--259}
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Neighbor list info ...
|
||||
update every 10 steps, delay 0 steps, check no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 12.5
|
||||
ghost atom cutoff = 12.5
|
||||
binsize = 6.25, bins = 3 3 3
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair reax/c, perpetual
|
||||
attributes: half, newton off, ghost
|
||||
pair build: half/bin/newtoff/ghost
|
||||
stencil: half/ghost/bin/3d/newtoff
|
||||
bin: standard
|
||||
(2) fix qeq/reax, perpetual, copy from (1)
|
||||
attributes: half, newton off, ghost
|
||||
pair build: copy
|
||||
stencil: none
|
||||
bin: none
|
||||
Per MPI rank memory allocation (min/avg/max) = 13.36 | 13.36 | 13.36 Mbytes
|
||||
Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
|
||||
0 0 -1884.3081 -1884.3081 27186.181 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79931 0 168.88396 12.5
|
||||
10 1288.6116 -1989.6644 -1912.8422 -19456.353 -2734.6769 -15.607221 0.2017796 0 54.629557 3.125229 -77.7067 0 14.933901 -5.8108541 843.92073 -180.43321 0 107.75935 8
|
||||
20 538.95819 -1942.7037 -1910.5731 -10725.639 -2803.7394 7.9078269 0.07792668 0 81.610053 0.22951941 -57.557107 0 30.331207 -10.178049 878.99009 -159.68914 0 89.313379 7
|
||||
30 463.09535 -1933.5765 -1905.9686 -33255.546 -2749.859 -8.0154745 0.02762893 0 81.627395 0.11972413 -50.262293 0 20.820303 -9.6327015 851.88715 -149.49499 0 79.205727 8
|
||||
40 885.49171 -1958.9125 -1906.1229 -4814.6856 -2795.644 9.150669 0.13747498 0 70.947982 0.24360485 -57.862663 0 19.076496 -11.141218 873.73893 -159.99393 0 92.434096 11
|
||||
50 861.16578 -1954.4599 -1903.1205 -1896.7713 -2784.845 3.8270515 0.15793266 0 79.851823 3.3492142 -78.06613 0 32.629016 -7.956541 872.81838 -190.98567 0 114.75995 10
|
||||
60 1167.7852 -1971.8429 -1902.224 -3482.7305 -2705.863 -17.12171 0.22749077 0 44.507654 7.8560745 -74.788955 0 16.256483 -4.6046431 835.8304 -188.33691 0 114.19413 10
|
||||
70 1439.9966 -1989.3024 -1903.4553 23845.651 -2890.7895 31.958845 0.26671721 0 85.758695 3.1803544 -71.002903 0 24.357134 -10.31131 905.86775 -175.38471 0 106.79648 10
|
||||
80 502.39438 -1930.7544 -1900.8035 -20356.316 -2703.8115 -18.662467 0.11286011 0 99.804201 2.0329024 -76.171317 0 19.237028 -6.2786907 826.47451 -166.03125 0 92.539398 9
|
||||
90 749.08499 -1946.9838 -1902.3262 17798.51 -2863.7576 42.068716 0.2433807 0 96.181613 0.96184888 -69.955448 0 24.615302 -11.582765 903.68818 -190.13843 0 120.69141 11
|
||||
100 1109.6968 -1968.5874 -1902.4315 -4490.1018 -2755.8965 -7.1231014 0.21757699 0 61.806018 7.0827673 -75.645345 0 20.114997 -6.2371964 863.5635 -198.56976 0 122.09961 10.5
|
||||
Loop time of 0.617026 on 1 procs for 100 steps with 21 atoms
|
||||
|
||||
Performance: 14.003 ns/day, 1.714 hours/ns, 162.068 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 | 0.52176 | 0.52176 | 0.52176 | 0.0 | 84.56
|
||||
Neigh | 0.033948 | 0.033948 | 0.033948 | 0.0 | 5.50
|
||||
Comm | 0.0017188 | 0.0017188 | 0.0017188 | 0.0 | 0.28
|
||||
Output | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.10
|
||||
Modify | 0.05887 | 0.05887 | 0.05887 | 0.0 | 9.54
|
||||
Other | | 0.0001347 | | | 0.02
|
||||
|
||||
Nlocal: 21.0000 ave 21 max 21 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 546.000 ave 546 max 546 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1096.00 ave 1096 max 1096 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1096
|
||||
Ave neighs/atom = 52.190476
|
||||
Neighbor list builds = 10
|
||||
Dangerous builds not checked
|
||||
Total wall time: 0:00:00
|
||||
154
examples/reax/log.21Apr21.reaxc.rdx-shielded.g++.4
Normal file
154
examples/reax/log.21Apr21.reaxc.rdx-shielded.g++.4
Normal file
@ -0,0 +1,154 @@
|
||||
LAMMPS (8 Apr 2021)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# ReaxFF potential for RDX system
|
||||
# this run is equivalent to reax/in.reax.rdx
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.rdx
|
||||
Reading data file ...
|
||||
orthogonal box = (35.000000 35.000000 35.000000) to (48.000000 48.000000 48.000000)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
21 atoms
|
||||
read_data CPU = 0.001 seconds
|
||||
|
||||
pair_style reax/c control.reax_c.rdx
|
||||
WARNING: Ignoring inactive control parameter: simulation_name (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: energy_update_freq (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/USER-REAXC/reaxc_control.cpp:113)
|
||||
WARNING: Ignoring inactive control parameter: traj_title (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: atom_info (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: atom_forces (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: atom_velocities (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: bond_info (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: angle_info (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
pair_coeff * * ffield.reax C H O N
|
||||
Reading potential file ffield.reax with DATE: 2010-02-19
|
||||
|
||||
compute reax all pair reax/c
|
||||
|
||||
variable eb equal c_reax[1]
|
||||
variable ea equal c_reax[2]
|
||||
variable elp equal c_reax[3]
|
||||
variable emol equal c_reax[4]
|
||||
variable ev equal c_reax[5]
|
||||
variable epen equal c_reax[6]
|
||||
variable ecoa equal c_reax[7]
|
||||
variable ehb equal c_reax[8]
|
||||
variable et equal c_reax[9]
|
||||
variable eco equal c_reax[10]
|
||||
variable ew equal c_reax[11]
|
||||
variable ep equal c_reax[12]
|
||||
variable efi equal c_reax[13]
|
||||
variable eqeq equal c_reax[14]
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
||||
|
||||
variable nqeq equal f_2
|
||||
|
||||
thermo 10
|
||||
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
|
||||
|
||||
timestep 1.0
|
||||
|
||||
#dump 1 all atom 10 dump.reaxc.rdx
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
run 100
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- pair reax/c command:
|
||||
|
||||
@Article{Aktulga12,
|
||||
author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
|
||||
title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
|
||||
journal = {Parallel Computing},
|
||||
year = 2012,
|
||||
volume = 38,
|
||||
pages = {245--259}
|
||||
}
|
||||
|
||||
- fix qeq/reax command:
|
||||
|
||||
@Article{Aktulga12,
|
||||
author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
|
||||
title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
|
||||
journal = {Parallel Computing},
|
||||
year = 2012,
|
||||
volume = 38,
|
||||
pages = {245--259}
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Neighbor list info ...
|
||||
update every 10 steps, delay 0 steps, check no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 12.5
|
||||
ghost atom cutoff = 12.5
|
||||
binsize = 6.25, bins = 3 3 3
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair reax/c, perpetual
|
||||
attributes: half, newton off, ghost
|
||||
pair build: half/bin/newtoff/ghost
|
||||
stencil: half/ghost/bin/3d/newtoff
|
||||
bin: standard
|
||||
(2) fix qeq/reax, perpetual, copy from (1)
|
||||
attributes: half, newton off, ghost
|
||||
pair build: copy
|
||||
stencil: none
|
||||
bin: none
|
||||
Per MPI rank memory allocation (min/avg/max) = 13.36 | 13.36 | 13.36 Mbytes
|
||||
Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
|
||||
0 0 -1884.3081 -1884.3081 27186.181 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79931 0 168.88396 12.5
|
||||
10 1288.6116 -1989.6644 -1912.8422 -19456.353 -2734.6769 -15.607221 0.2017796 0 54.629557 3.125229 -77.7067 0 14.933901 -5.8108541 843.92073 -180.43321 0 107.75935 8
|
||||
20 538.95819 -1942.7037 -1910.5731 -10725.639 -2803.7394 7.9078269 0.07792668 0 81.610053 0.22951941 -57.557107 0 30.331207 -10.178049 878.99009 -159.68914 0 89.313379 7
|
||||
30 463.09535 -1933.5765 -1905.9686 -33255.546 -2749.859 -8.0154745 0.02762893 0 81.627395 0.11972413 -50.262293 0 20.820303 -9.6327015 851.88715 -149.49499 0 79.205727 8
|
||||
40 885.49171 -1958.9125 -1906.1229 -4814.6856 -2795.644 9.150669 0.13747498 0 70.947982 0.24360485 -57.862663 0 19.076496 -11.141218 873.73893 -159.99393 0 92.434096 11
|
||||
50 861.16578 -1954.4599 -1903.1205 -1896.7713 -2784.845 3.8270515 0.15793266 0 79.851823 3.3492142 -78.06613 0 32.629016 -7.956541 872.81838 -190.98567 0 114.75995 10
|
||||
60 1167.7852 -1971.8429 -1902.224 -3482.7305 -2705.863 -17.12171 0.22749077 0 44.507654 7.8560745 -74.788955 0 16.256483 -4.6046431 835.8304 -188.33691 0 114.19413 10
|
||||
70 1439.9966 -1989.3024 -1903.4553 23845.651 -2890.7895 31.958845 0.26671721 0 85.758695 3.1803544 -71.002903 0 24.357134 -10.31131 905.86775 -175.38471 0 106.79648 10
|
||||
80 502.39438 -1930.7544 -1900.8035 -20356.316 -2703.8115 -18.662467 0.11286011 0 99.804201 2.0329024 -76.171317 0 19.237028 -6.2786907 826.47451 -166.03125 0 92.539398 9
|
||||
90 749.08499 -1946.9838 -1902.3262 17798.51 -2863.7576 42.068716 0.2433807 0 96.181613 0.96184888 -69.955448 0 24.615302 -11.582765 903.68818 -190.13843 0 120.69141 11
|
||||
100 1109.6968 -1968.5874 -1902.4315 -4490.1018 -2755.8965 -7.1231014 0.21757699 0 61.806018 7.0827673 -75.645345 0 20.114997 -6.2371964 863.5635 -198.56976 0 122.09961 10.5
|
||||
Loop time of 0.617778 on 1 procs for 100 steps with 21 atoms
|
||||
|
||||
Performance: 13.986 ns/day, 1.716 hours/ns, 161.871 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 | 0.52159 | 0.52159 | 0.52159 | 0.0 | 84.43
|
||||
Neigh | 0.03479 | 0.03479 | 0.03479 | 0.0 | 5.63
|
||||
Comm | 0.0017166 | 0.0017166 | 0.0017166 | 0.0 | 0.28
|
||||
Output | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.10
|
||||
Modify | 0.058924 | 0.058924 | 0.058924 | 0.0 | 9.54
|
||||
Other | | 0.0001466 | | | 0.02
|
||||
|
||||
Nlocal: 21.0000 ave 21 max 21 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 546.000 ave 546 max 546 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1096.00 ave 1096 max 1096 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1096
|
||||
Ave neighs/atom = 52.190476
|
||||
Neighbor list builds = 10
|
||||
Dangerous builds not checked
|
||||
Total wall time: 0:00:00
|
||||
154
examples/reax/log.21Apr21.reaxc.rdx.g++.1
Normal file
154
examples/reax/log.21Apr21.reaxc.rdx.g++.1
Normal file
@ -0,0 +1,154 @@
|
||||
LAMMPS (8 Apr 2021)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# ReaxFF potential for RDX system
|
||||
# this run is equivalent to reax/in.reax.rdx
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.rdx
|
||||
Reading data file ...
|
||||
orthogonal box = (35.000000 35.000000 35.000000) to (48.000000 48.000000 48.000000)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
21 atoms
|
||||
read_data CPU = 0.001 seconds
|
||||
|
||||
pair_style reax/c control.reax_c.rdx
|
||||
WARNING: Ignoring inactive control parameter: simulation_name (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: energy_update_freq (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/USER-REAXC/reaxc_control.cpp:113)
|
||||
WARNING: Ignoring inactive control parameter: traj_title (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: atom_info (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: atom_forces (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: atom_velocities (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: bond_info (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: angle_info (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
pair_coeff * * ffield.reax C H O N
|
||||
Reading potential file ffield.reax with DATE: 2010-02-19
|
||||
|
||||
compute reax all pair reax/c
|
||||
|
||||
variable eb equal c_reax[1]
|
||||
variable ea equal c_reax[2]
|
||||
variable elp equal c_reax[3]
|
||||
variable emol equal c_reax[4]
|
||||
variable ev equal c_reax[5]
|
||||
variable epen equal c_reax[6]
|
||||
variable ecoa equal c_reax[7]
|
||||
variable ehb equal c_reax[8]
|
||||
variable et equal c_reax[9]
|
||||
variable eco equal c_reax[10]
|
||||
variable ew equal c_reax[11]
|
||||
variable ep equal c_reax[12]
|
||||
variable efi equal c_reax[13]
|
||||
variable eqeq equal c_reax[14]
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
||||
|
||||
variable nqeq equal f_2
|
||||
|
||||
thermo 10
|
||||
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
|
||||
|
||||
timestep 1.0
|
||||
|
||||
#dump 1 all atom 10 dump.reaxc.rdx
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
run 100
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- pair reax/c command:
|
||||
|
||||
@Article{Aktulga12,
|
||||
author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
|
||||
title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
|
||||
journal = {Parallel Computing},
|
||||
year = 2012,
|
||||
volume = 38,
|
||||
pages = {245--259}
|
||||
}
|
||||
|
||||
- fix qeq/reax command:
|
||||
|
||||
@Article{Aktulga12,
|
||||
author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
|
||||
title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
|
||||
journal = {Parallel Computing},
|
||||
year = 2012,
|
||||
volume = 38,
|
||||
pages = {245--259}
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Neighbor list info ...
|
||||
update every 10 steps, delay 0 steps, check no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 12.5
|
||||
ghost atom cutoff = 12.5
|
||||
binsize = 6.25, bins = 3 3 3
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair reax/c, perpetual
|
||||
attributes: half, newton off, ghost
|
||||
pair build: half/bin/newtoff/ghost
|
||||
stencil: half/ghost/bin/3d/newtoff
|
||||
bin: standard
|
||||
(2) fix qeq/reax, perpetual, copy from (1)
|
||||
attributes: half, newton off, ghost
|
||||
pair build: copy
|
||||
stencil: none
|
||||
bin: none
|
||||
Per MPI rank memory allocation (min/avg/max) = 13.36 | 13.36 | 13.36 Mbytes
|
||||
Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
|
||||
0 0 -1884.3081 -1884.3081 27186.181 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79931 0 168.88396 12.5
|
||||
10 1288.6116 -1989.6644 -1912.8422 -19456.353 -2734.6769 -15.607221 0.2017796 0 54.629557 3.125229 -77.7067 0 14.933901 -5.8108541 843.92073 -180.43321 0 107.75935 8
|
||||
20 538.95819 -1942.7037 -1910.5731 -10725.639 -2803.7394 7.9078269 0.07792668 0 81.610053 0.22951941 -57.557107 0 30.331207 -10.178049 878.99009 -159.68914 0 89.313379 7
|
||||
30 463.09535 -1933.5765 -1905.9686 -33255.546 -2749.859 -8.0154745 0.02762893 0 81.627395 0.11972413 -50.262293 0 20.820303 -9.6327015 851.88715 -149.49499 0 79.205727 8
|
||||
40 885.49171 -1958.9125 -1906.1229 -4814.6856 -2795.644 9.150669 0.13747498 0 70.947982 0.24360485 -57.862663 0 19.076496 -11.141218 873.73893 -159.99393 0 92.434096 11
|
||||
50 861.16578 -1954.4599 -1903.1205 -1896.7713 -2784.845 3.8270515 0.15793266 0 79.851823 3.3492142 -78.06613 0 32.629016 -7.956541 872.81838 -190.98567 0 114.75995 10
|
||||
60 1167.7852 -1971.8429 -1902.224 -3482.7305 -2705.863 -17.12171 0.22749077 0 44.507654 7.8560745 -74.788955 0 16.256483 -4.6046431 835.8304 -188.33691 0 114.19413 10
|
||||
70 1439.9966 -1989.3024 -1903.4553 23845.651 -2890.7895 31.958845 0.26671721 0 85.758695 3.1803544 -71.002903 0 24.357134 -10.31131 905.86775 -175.38471 0 106.79648 10
|
||||
80 502.39438 -1930.7544 -1900.8035 -20356.316 -2703.8115 -18.662467 0.11286011 0 99.804201 2.0329024 -76.171317 0 19.237028 -6.2786907 826.47451 -166.03125 0 92.539398 9
|
||||
90 749.08499 -1946.9838 -1902.3262 17798.51 -2863.7576 42.068716 0.2433807 0 96.181613 0.96184888 -69.955448 0 24.615302 -11.582765 903.68818 -190.13843 0 120.69141 11
|
||||
100 1109.6968 -1968.5874 -1902.4315 -4490.1018 -2755.8965 -7.1231014 0.21757699 0 61.806018 7.0827673 -75.645345 0 20.114997 -6.2371964 863.5635 -198.56976 0 122.09961 10.5
|
||||
Loop time of 0.618477 on 1 procs for 100 steps with 21 atoms
|
||||
|
||||
Performance: 13.970 ns/day, 1.718 hours/ns, 161.687 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 | 0.52329 | 0.52329 | 0.52329 | 0.0 | 84.61
|
||||
Neigh | 0.03397 | 0.03397 | 0.03397 | 0.0 | 5.49
|
||||
Comm | 0.0017006 | 0.0017006 | 0.0017006 | 0.0 | 0.27
|
||||
Output | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.10
|
||||
Modify | 0.058764 | 0.058764 | 0.058764 | 0.0 | 9.50
|
||||
Other | | 0.0001407 | | | 0.02
|
||||
|
||||
Nlocal: 21.0000 ave 21 max 21 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 546.000 ave 546 max 546 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1096.00 ave 1096 max 1096 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1096
|
||||
Ave neighs/atom = 52.190476
|
||||
Neighbor list builds = 10
|
||||
Dangerous builds not checked
|
||||
Total wall time: 0:00:00
|
||||
154
examples/reax/log.21Apr21.reaxc.rdx.g++.4
Normal file
154
examples/reax/log.21Apr21.reaxc.rdx.g++.4
Normal file
@ -0,0 +1,154 @@
|
||||
LAMMPS (8 Apr 2021)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# ReaxFF potential for RDX system
|
||||
# this run is equivalent to reax/in.reax.rdx
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.rdx
|
||||
Reading data file ...
|
||||
orthogonal box = (35.000000 35.000000 35.000000) to (48.000000 48.000000 48.000000)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
21 atoms
|
||||
read_data CPU = 0.001 seconds
|
||||
|
||||
pair_style reax/c control.reax_c.rdx
|
||||
WARNING: Ignoring inactive control parameter: simulation_name (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: energy_update_freq (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/USER-REAXC/reaxc_control.cpp:113)
|
||||
WARNING: Ignoring inactive control parameter: traj_title (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: atom_info (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: atom_forces (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: atom_velocities (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: bond_info (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: angle_info (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
pair_coeff * * ffield.reax C H O N
|
||||
Reading potential file ffield.reax with DATE: 2010-02-19
|
||||
|
||||
compute reax all pair reax/c
|
||||
|
||||
variable eb equal c_reax[1]
|
||||
variable ea equal c_reax[2]
|
||||
variable elp equal c_reax[3]
|
||||
variable emol equal c_reax[4]
|
||||
variable ev equal c_reax[5]
|
||||
variable epen equal c_reax[6]
|
||||
variable ecoa equal c_reax[7]
|
||||
variable ehb equal c_reax[8]
|
||||
variable et equal c_reax[9]
|
||||
variable eco equal c_reax[10]
|
||||
variable ew equal c_reax[11]
|
||||
variable ep equal c_reax[12]
|
||||
variable efi equal c_reax[13]
|
||||
variable eqeq equal c_reax[14]
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
||||
|
||||
variable nqeq equal f_2
|
||||
|
||||
thermo 10
|
||||
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
|
||||
|
||||
timestep 1.0
|
||||
|
||||
#dump 1 all atom 10 dump.reaxc.rdx
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
run 100
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- pair reax/c command:
|
||||
|
||||
@Article{Aktulga12,
|
||||
author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
|
||||
title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
|
||||
journal = {Parallel Computing},
|
||||
year = 2012,
|
||||
volume = 38,
|
||||
pages = {245--259}
|
||||
}
|
||||
|
||||
- fix qeq/reax command:
|
||||
|
||||
@Article{Aktulga12,
|
||||
author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
|
||||
title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
|
||||
journal = {Parallel Computing},
|
||||
year = 2012,
|
||||
volume = 38,
|
||||
pages = {245--259}
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Neighbor list info ...
|
||||
update every 10 steps, delay 0 steps, check no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 12.5
|
||||
ghost atom cutoff = 12.5
|
||||
binsize = 6.25, bins = 3 3 3
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair reax/c, perpetual
|
||||
attributes: half, newton off, ghost
|
||||
pair build: half/bin/newtoff/ghost
|
||||
stencil: half/ghost/bin/3d/newtoff
|
||||
bin: standard
|
||||
(2) fix qeq/reax, perpetual, copy from (1)
|
||||
attributes: half, newton off, ghost
|
||||
pair build: copy
|
||||
stencil: none
|
||||
bin: none
|
||||
Per MPI rank memory allocation (min/avg/max) = 13.36 | 13.36 | 13.36 Mbytes
|
||||
Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
|
||||
0 0 -1884.3081 -1884.3081 27186.181 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79931 0 168.88396 12.5
|
||||
10 1288.6116 -1989.6644 -1912.8422 -19456.353 -2734.6769 -15.607221 0.2017796 0 54.629557 3.125229 -77.7067 0 14.933901 -5.8108541 843.92073 -180.43321 0 107.75935 8
|
||||
20 538.95819 -1942.7037 -1910.5731 -10725.639 -2803.7394 7.9078269 0.07792668 0 81.610053 0.22951941 -57.557107 0 30.331207 -10.178049 878.99009 -159.68914 0 89.313379 7
|
||||
30 463.09535 -1933.5765 -1905.9686 -33255.546 -2749.859 -8.0154745 0.02762893 0 81.627395 0.11972413 -50.262293 0 20.820303 -9.6327015 851.88715 -149.49499 0 79.205727 8
|
||||
40 885.49171 -1958.9125 -1906.1229 -4814.6856 -2795.644 9.150669 0.13747498 0 70.947982 0.24360485 -57.862663 0 19.076496 -11.141218 873.73893 -159.99393 0 92.434096 11
|
||||
50 861.16578 -1954.4599 -1903.1205 -1896.7713 -2784.845 3.8270515 0.15793266 0 79.851823 3.3492142 -78.06613 0 32.629016 -7.956541 872.81838 -190.98567 0 114.75995 10
|
||||
60 1167.7852 -1971.8429 -1902.224 -3482.7305 -2705.863 -17.12171 0.22749077 0 44.507654 7.8560745 -74.788955 0 16.256483 -4.6046431 835.8304 -188.33691 0 114.19413 10
|
||||
70 1439.9966 -1989.3024 -1903.4553 23845.651 -2890.7895 31.958845 0.26671721 0 85.758695 3.1803544 -71.002903 0 24.357134 -10.31131 905.86775 -175.38471 0 106.79648 10
|
||||
80 502.39438 -1930.7544 -1900.8035 -20356.316 -2703.8115 -18.662467 0.11286011 0 99.804201 2.0329024 -76.171317 0 19.237028 -6.2786907 826.47451 -166.03125 0 92.539398 9
|
||||
90 749.08499 -1946.9838 -1902.3262 17798.51 -2863.7576 42.068716 0.2433807 0 96.181613 0.96184888 -69.955448 0 24.615302 -11.582765 903.68818 -190.13843 0 120.69141 11
|
||||
100 1109.6968 -1968.5874 -1902.4315 -4490.1018 -2755.8965 -7.1231014 0.21757699 0 61.806018 7.0827673 -75.645345 0 20.114997 -6.2371964 863.5635 -198.56976 0 122.09961 10.5
|
||||
Loop time of 0.618479 on 1 procs for 100 steps with 21 atoms
|
||||
|
||||
Performance: 13.970 ns/day, 1.718 hours/ns, 161.687 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 | 0.52299 | 0.52299 | 0.52299 | 0.0 | 84.56
|
||||
Neigh | 0.034338 | 0.034338 | 0.034338 | 0.0 | 5.55
|
||||
Comm | 0.0017166 | 0.0017166 | 0.0017166 | 0.0 | 0.28
|
||||
Output | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.10
|
||||
Modify | 0.058692 | 0.058692 | 0.058692 | 0.0 | 9.49
|
||||
Other | | 0.0001385 | | | 0.02
|
||||
|
||||
Nlocal: 21.0000 ave 21 max 21 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 546.000 ave 546 max 546 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1096.00 ave 1096 max 1096 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1096
|
||||
Ave neighs/atom = 52.190476
|
||||
Neighbor list builds = 10
|
||||
Dangerous builds not checked
|
||||
Total wall time: 0:00:00
|
||||
154
examples/reax/log.21Apr21.reaxc.tatb-shielded.g++.1
Normal file
154
examples/reax/log.21Apr21.reaxc.tatb-shielded.g++.1
Normal file
@ -0,0 +1,154 @@
|
||||
LAMMPS (8 Apr 2021)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# ReaxFF potential for RDX system
|
||||
# this run is equivalent to reax/in.reax.rdx
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.rdx
|
||||
Reading data file ...
|
||||
orthogonal box = (35.000000 35.000000 35.000000) to (48.000000 48.000000 48.000000)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
21 atoms
|
||||
read_data CPU = 0.001 seconds
|
||||
|
||||
pair_style reax/c control.reax_c.rdx
|
||||
WARNING: Ignoring inactive control parameter: simulation_name (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: energy_update_freq (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/USER-REAXC/reaxc_control.cpp:113)
|
||||
WARNING: Ignoring inactive control parameter: traj_title (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: atom_info (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: atom_forces (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: atom_velocities (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: bond_info (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: angle_info (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
pair_coeff * * ffield.reax C H O N
|
||||
Reading potential file ffield.reax with DATE: 2010-02-19
|
||||
|
||||
compute reax all pair reax/c
|
||||
|
||||
variable eb equal c_reax[1]
|
||||
variable ea equal c_reax[2]
|
||||
variable elp equal c_reax[3]
|
||||
variable emol equal c_reax[4]
|
||||
variable ev equal c_reax[5]
|
||||
variable epen equal c_reax[6]
|
||||
variable ecoa equal c_reax[7]
|
||||
variable ehb equal c_reax[8]
|
||||
variable et equal c_reax[9]
|
||||
variable eco equal c_reax[10]
|
||||
variable ew equal c_reax[11]
|
||||
variable ep equal c_reax[12]
|
||||
variable efi equal c_reax[13]
|
||||
variable eqeq equal c_reax[14]
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
||||
|
||||
variable nqeq equal f_2
|
||||
|
||||
thermo 10
|
||||
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
|
||||
|
||||
timestep 1.0
|
||||
|
||||
#dump 1 all atom 10 dump.reaxc.rdx
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
run 100
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- pair reax/c command:
|
||||
|
||||
@Article{Aktulga12,
|
||||
author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
|
||||
title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
|
||||
journal = {Parallel Computing},
|
||||
year = 2012,
|
||||
volume = 38,
|
||||
pages = {245--259}
|
||||
}
|
||||
|
||||
- fix qeq/reax command:
|
||||
|
||||
@Article{Aktulga12,
|
||||
author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
|
||||
title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
|
||||
journal = {Parallel Computing},
|
||||
year = 2012,
|
||||
volume = 38,
|
||||
pages = {245--259}
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Neighbor list info ...
|
||||
update every 10 steps, delay 0 steps, check no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 12.5
|
||||
ghost atom cutoff = 12.5
|
||||
binsize = 6.25, bins = 3 3 3
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair reax/c, perpetual
|
||||
attributes: half, newton off, ghost
|
||||
pair build: half/bin/newtoff/ghost
|
||||
stencil: half/ghost/bin/3d/newtoff
|
||||
bin: standard
|
||||
(2) fix qeq/reax, perpetual, copy from (1)
|
||||
attributes: half, newton off, ghost
|
||||
pair build: copy
|
||||
stencil: none
|
||||
bin: none
|
||||
Per MPI rank memory allocation (min/avg/max) = 13.36 | 13.36 | 13.36 Mbytes
|
||||
Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
|
||||
0 0 -1884.3081 -1884.3081 27186.181 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79931 0 168.88396 12.5
|
||||
10 1288.6116 -1989.6644 -1912.8422 -19456.353 -2734.6769 -15.607221 0.2017796 0 54.629557 3.125229 -77.7067 0 14.933901 -5.8108541 843.92073 -180.43321 0 107.75935 8
|
||||
20 538.95819 -1942.7037 -1910.5731 -10725.639 -2803.7394 7.9078269 0.07792668 0 81.610053 0.22951941 -57.557107 0 30.331207 -10.178049 878.99009 -159.68914 0 89.313379 7
|
||||
30 463.09535 -1933.5765 -1905.9686 -33255.546 -2749.859 -8.0154745 0.02762893 0 81.627395 0.11972413 -50.262293 0 20.820303 -9.6327015 851.88715 -149.49499 0 79.205727 8
|
||||
40 885.49171 -1958.9125 -1906.1229 -4814.6856 -2795.644 9.150669 0.13747498 0 70.947982 0.24360485 -57.862663 0 19.076496 -11.141218 873.73893 -159.99393 0 92.434096 11
|
||||
50 861.16578 -1954.4599 -1903.1205 -1896.7713 -2784.845 3.8270515 0.15793266 0 79.851823 3.3492142 -78.06613 0 32.629016 -7.956541 872.81838 -190.98567 0 114.75995 10
|
||||
60 1167.7852 -1971.8429 -1902.224 -3482.7305 -2705.863 -17.12171 0.22749077 0 44.507654 7.8560745 -74.788955 0 16.256483 -4.6046431 835.8304 -188.33691 0 114.19413 10
|
||||
70 1439.9966 -1989.3024 -1903.4553 23845.651 -2890.7895 31.958845 0.26671721 0 85.758695 3.1803544 -71.002903 0 24.357134 -10.31131 905.86775 -175.38471 0 106.79648 10
|
||||
80 502.39438 -1930.7544 -1900.8035 -20356.316 -2703.8115 -18.662467 0.11286011 0 99.804201 2.0329024 -76.171317 0 19.237028 -6.2786907 826.47451 -166.03125 0 92.539398 9
|
||||
90 749.08499 -1946.9838 -1902.3262 17798.51 -2863.7576 42.068716 0.2433807 0 96.181613 0.96184888 -69.955448 0 24.615302 -11.582765 903.68818 -190.13843 0 120.69141 11
|
||||
100 1109.6968 -1968.5874 -1902.4315 -4490.1018 -2755.8965 -7.1231014 0.21757699 0 61.806018 7.0827673 -75.645345 0 20.114997 -6.2371964 863.5635 -198.56976 0 122.09961 10.5
|
||||
Loop time of 0.618214 on 1 procs for 100 steps with 21 atoms
|
||||
|
||||
Performance: 13.976 ns/day, 1.717 hours/ns, 161.756 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 | 0.52298 | 0.52298 | 0.52298 | 0.0 | 84.60
|
||||
Neigh | 0.033964 | 0.033964 | 0.033964 | 0.0 | 5.49
|
||||
Comm | 0.001708 | 0.001708 | 0.001708 | 0.0 | 0.28
|
||||
Output | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.10
|
||||
Modify | 0.058812 | 0.058812 | 0.058812 | 0.0 | 9.51
|
||||
Other | | 0.0001411 | | | 0.02
|
||||
|
||||
Nlocal: 21.0000 ave 21 max 21 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 546.000 ave 546 max 546 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1096.00 ave 1096 max 1096 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1096
|
||||
Ave neighs/atom = 52.190476
|
||||
Neighbor list builds = 10
|
||||
Dangerous builds not checked
|
||||
Total wall time: 0:00:00
|
||||
154
examples/reax/log.21Apr21.reaxc.tatb-shielded.g++.4
Normal file
154
examples/reax/log.21Apr21.reaxc.tatb-shielded.g++.4
Normal file
@ -0,0 +1,154 @@
|
||||
LAMMPS (8 Apr 2021)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# ReaxFF potential for RDX system
|
||||
# this run is equivalent to reax/in.reax.rdx
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.rdx
|
||||
Reading data file ...
|
||||
orthogonal box = (35.000000 35.000000 35.000000) to (48.000000 48.000000 48.000000)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
21 atoms
|
||||
read_data CPU = 0.001 seconds
|
||||
|
||||
pair_style reax/c control.reax_c.rdx
|
||||
WARNING: Ignoring inactive control parameter: simulation_name (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: energy_update_freq (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/USER-REAXC/reaxc_control.cpp:113)
|
||||
WARNING: Ignoring inactive control parameter: traj_title (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: atom_info (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: atom_forces (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: atom_velocities (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: bond_info (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: angle_info (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
pair_coeff * * ffield.reax C H O N
|
||||
Reading potential file ffield.reax with DATE: 2010-02-19
|
||||
|
||||
compute reax all pair reax/c
|
||||
|
||||
variable eb equal c_reax[1]
|
||||
variable ea equal c_reax[2]
|
||||
variable elp equal c_reax[3]
|
||||
variable emol equal c_reax[4]
|
||||
variable ev equal c_reax[5]
|
||||
variable epen equal c_reax[6]
|
||||
variable ecoa equal c_reax[7]
|
||||
variable ehb equal c_reax[8]
|
||||
variable et equal c_reax[9]
|
||||
variable eco equal c_reax[10]
|
||||
variable ew equal c_reax[11]
|
||||
variable ep equal c_reax[12]
|
||||
variable efi equal c_reax[13]
|
||||
variable eqeq equal c_reax[14]
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
||||
|
||||
variable nqeq equal f_2
|
||||
|
||||
thermo 10
|
||||
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
|
||||
|
||||
timestep 1.0
|
||||
|
||||
#dump 1 all atom 10 dump.reaxc.rdx
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
run 100
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- pair reax/c command:
|
||||
|
||||
@Article{Aktulga12,
|
||||
author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
|
||||
title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
|
||||
journal = {Parallel Computing},
|
||||
year = 2012,
|
||||
volume = 38,
|
||||
pages = {245--259}
|
||||
}
|
||||
|
||||
- fix qeq/reax command:
|
||||
|
||||
@Article{Aktulga12,
|
||||
author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
|
||||
title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
|
||||
journal = {Parallel Computing},
|
||||
year = 2012,
|
||||
volume = 38,
|
||||
pages = {245--259}
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Neighbor list info ...
|
||||
update every 10 steps, delay 0 steps, check no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 12.5
|
||||
ghost atom cutoff = 12.5
|
||||
binsize = 6.25, bins = 3 3 3
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair reax/c, perpetual
|
||||
attributes: half, newton off, ghost
|
||||
pair build: half/bin/newtoff/ghost
|
||||
stencil: half/ghost/bin/3d/newtoff
|
||||
bin: standard
|
||||
(2) fix qeq/reax, perpetual, copy from (1)
|
||||
attributes: half, newton off, ghost
|
||||
pair build: copy
|
||||
stencil: none
|
||||
bin: none
|
||||
Per MPI rank memory allocation (min/avg/max) = 13.36 | 13.36 | 13.36 Mbytes
|
||||
Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
|
||||
0 0 -1884.3081 -1884.3081 27186.181 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79931 0 168.88396 12.5
|
||||
10 1288.6116 -1989.6644 -1912.8422 -19456.353 -2734.6769 -15.607221 0.2017796 0 54.629557 3.125229 -77.7067 0 14.933901 -5.8108541 843.92073 -180.43321 0 107.75935 8
|
||||
20 538.95819 -1942.7037 -1910.5731 -10725.639 -2803.7394 7.9078269 0.07792668 0 81.610053 0.22951941 -57.557107 0 30.331207 -10.178049 878.99009 -159.68914 0 89.313379 7
|
||||
30 463.09535 -1933.5765 -1905.9686 -33255.546 -2749.859 -8.0154745 0.02762893 0 81.627395 0.11972413 -50.262293 0 20.820303 -9.6327015 851.88715 -149.49499 0 79.205727 8
|
||||
40 885.49171 -1958.9125 -1906.1229 -4814.6856 -2795.644 9.150669 0.13747498 0 70.947982 0.24360485 -57.862663 0 19.076496 -11.141218 873.73893 -159.99393 0 92.434096 11
|
||||
50 861.16578 -1954.4599 -1903.1205 -1896.7713 -2784.845 3.8270515 0.15793266 0 79.851823 3.3492142 -78.06613 0 32.629016 -7.956541 872.81838 -190.98567 0 114.75995 10
|
||||
60 1167.7852 -1971.8429 -1902.224 -3482.7305 -2705.863 -17.12171 0.22749077 0 44.507654 7.8560745 -74.788955 0 16.256483 -4.6046431 835.8304 -188.33691 0 114.19413 10
|
||||
70 1439.9966 -1989.3024 -1903.4553 23845.651 -2890.7895 31.958845 0.26671721 0 85.758695 3.1803544 -71.002903 0 24.357134 -10.31131 905.86775 -175.38471 0 106.79648 10
|
||||
80 502.39438 -1930.7544 -1900.8035 -20356.316 -2703.8115 -18.662467 0.11286011 0 99.804201 2.0329024 -76.171317 0 19.237028 -6.2786907 826.47451 -166.03125 0 92.539398 9
|
||||
90 749.08499 -1946.9838 -1902.3262 17798.51 -2863.7576 42.068716 0.2433807 0 96.181613 0.96184888 -69.955448 0 24.615302 -11.582765 903.68818 -190.13843 0 120.69141 11
|
||||
100 1109.6968 -1968.5874 -1902.4315 -4490.1018 -2755.8965 -7.1231014 0.21757699 0 61.806018 7.0827673 -75.645345 0 20.114997 -6.2371964 863.5635 -198.56976 0 122.09961 10.5
|
||||
Loop time of 0.617311 on 1 procs for 100 steps with 21 atoms
|
||||
|
||||
Performance: 13.996 ns/day, 1.715 hours/ns, 161.993 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 | 0.52226 | 0.52226 | 0.52226 | 0.0 | 84.60
|
||||
Neigh | 0.033952 | 0.033952 | 0.033952 | 0.0 | 5.50
|
||||
Comm | 0.0017183 | 0.0017183 | 0.0017183 | 0.0 | 0.28
|
||||
Output | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.10
|
||||
Modify | 0.058648 | 0.058648 | 0.058648 | 0.0 | 9.50
|
||||
Other | | 0.0001364 | | | 0.02
|
||||
|
||||
Nlocal: 21.0000 ave 21 max 21 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 546.000 ave 546 max 546 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1096.00 ave 1096 max 1096 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1096
|
||||
Ave neighs/atom = 52.190476
|
||||
Neighbor list builds = 10
|
||||
Dangerous builds not checked
|
||||
Total wall time: 0:00:00
|
||||
154
examples/reax/log.21Apr21.reaxc.tatb.g++.1
Normal file
154
examples/reax/log.21Apr21.reaxc.tatb.g++.1
Normal file
@ -0,0 +1,154 @@
|
||||
LAMMPS (8 Apr 2021)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# ReaxFF potential for RDX system
|
||||
# this run is equivalent to reax/in.reax.rdx
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.rdx
|
||||
Reading data file ...
|
||||
orthogonal box = (35.000000 35.000000 35.000000) to (48.000000 48.000000 48.000000)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
21 atoms
|
||||
read_data CPU = 0.001 seconds
|
||||
|
||||
pair_style reax/c control.reax_c.rdx
|
||||
WARNING: Ignoring inactive control parameter: simulation_name (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: energy_update_freq (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/USER-REAXC/reaxc_control.cpp:113)
|
||||
WARNING: Ignoring inactive control parameter: traj_title (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: atom_info (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: atom_forces (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: atom_velocities (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: bond_info (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: angle_info (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
pair_coeff * * ffield.reax C H O N
|
||||
Reading potential file ffield.reax with DATE: 2010-02-19
|
||||
|
||||
compute reax all pair reax/c
|
||||
|
||||
variable eb equal c_reax[1]
|
||||
variable ea equal c_reax[2]
|
||||
variable elp equal c_reax[3]
|
||||
variable emol equal c_reax[4]
|
||||
variable ev equal c_reax[5]
|
||||
variable epen equal c_reax[6]
|
||||
variable ecoa equal c_reax[7]
|
||||
variable ehb equal c_reax[8]
|
||||
variable et equal c_reax[9]
|
||||
variable eco equal c_reax[10]
|
||||
variable ew equal c_reax[11]
|
||||
variable ep equal c_reax[12]
|
||||
variable efi equal c_reax[13]
|
||||
variable eqeq equal c_reax[14]
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
||||
|
||||
variable nqeq equal f_2
|
||||
|
||||
thermo 10
|
||||
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
|
||||
|
||||
timestep 1.0
|
||||
|
||||
#dump 1 all atom 10 dump.reaxc.rdx
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
run 100
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- pair reax/c command:
|
||||
|
||||
@Article{Aktulga12,
|
||||
author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
|
||||
title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
|
||||
journal = {Parallel Computing},
|
||||
year = 2012,
|
||||
volume = 38,
|
||||
pages = {245--259}
|
||||
}
|
||||
|
||||
- fix qeq/reax command:
|
||||
|
||||
@Article{Aktulga12,
|
||||
author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
|
||||
title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
|
||||
journal = {Parallel Computing},
|
||||
year = 2012,
|
||||
volume = 38,
|
||||
pages = {245--259}
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Neighbor list info ...
|
||||
update every 10 steps, delay 0 steps, check no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 12.5
|
||||
ghost atom cutoff = 12.5
|
||||
binsize = 6.25, bins = 3 3 3
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair reax/c, perpetual
|
||||
attributes: half, newton off, ghost
|
||||
pair build: half/bin/newtoff/ghost
|
||||
stencil: half/ghost/bin/3d/newtoff
|
||||
bin: standard
|
||||
(2) fix qeq/reax, perpetual, copy from (1)
|
||||
attributes: half, newton off, ghost
|
||||
pair build: copy
|
||||
stencil: none
|
||||
bin: none
|
||||
Per MPI rank memory allocation (min/avg/max) = 13.36 | 13.36 | 13.36 Mbytes
|
||||
Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
|
||||
0 0 -1884.3081 -1884.3081 27186.181 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79931 0 168.88396 12.5
|
||||
10 1288.6116 -1989.6644 -1912.8422 -19456.353 -2734.6769 -15.607221 0.2017796 0 54.629557 3.125229 -77.7067 0 14.933901 -5.8108541 843.92073 -180.43321 0 107.75935 8
|
||||
20 538.95819 -1942.7037 -1910.5731 -10725.639 -2803.7394 7.9078269 0.07792668 0 81.610053 0.22951941 -57.557107 0 30.331207 -10.178049 878.99009 -159.68914 0 89.313379 7
|
||||
30 463.09535 -1933.5765 -1905.9686 -33255.546 -2749.859 -8.0154745 0.02762893 0 81.627395 0.11972413 -50.262293 0 20.820303 -9.6327015 851.88715 -149.49499 0 79.205727 8
|
||||
40 885.49171 -1958.9125 -1906.1229 -4814.6856 -2795.644 9.150669 0.13747498 0 70.947982 0.24360485 -57.862663 0 19.076496 -11.141218 873.73893 -159.99393 0 92.434096 11
|
||||
50 861.16578 -1954.4599 -1903.1205 -1896.7713 -2784.845 3.8270515 0.15793266 0 79.851823 3.3492142 -78.06613 0 32.629016 -7.956541 872.81838 -190.98567 0 114.75995 10
|
||||
60 1167.7852 -1971.8429 -1902.224 -3482.7305 -2705.863 -17.12171 0.22749077 0 44.507654 7.8560745 -74.788955 0 16.256483 -4.6046431 835.8304 -188.33691 0 114.19413 10
|
||||
70 1439.9966 -1989.3024 -1903.4553 23845.651 -2890.7895 31.958845 0.26671721 0 85.758695 3.1803544 -71.002903 0 24.357134 -10.31131 905.86775 -175.38471 0 106.79648 10
|
||||
80 502.39438 -1930.7544 -1900.8035 -20356.316 -2703.8115 -18.662467 0.11286011 0 99.804201 2.0329024 -76.171317 0 19.237028 -6.2786907 826.47451 -166.03125 0 92.539398 9
|
||||
90 749.08499 -1946.9838 -1902.3262 17798.51 -2863.7576 42.068716 0.2433807 0 96.181613 0.96184888 -69.955448 0 24.615302 -11.582765 903.68818 -190.13843 0 120.69141 11
|
||||
100 1109.6968 -1968.5874 -1902.4315 -4490.1018 -2755.8965 -7.1231014 0.21757699 0 61.806018 7.0827673 -75.645345 0 20.114997 -6.2371964 863.5635 -198.56976 0 122.09961 10.5
|
||||
Loop time of 0.617401 on 1 procs for 100 steps with 21 atoms
|
||||
|
||||
Performance: 13.994 ns/day, 1.715 hours/ns, 161.969 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 | 0.52185 | 0.52185 | 0.52185 | 0.0 | 84.52
|
||||
Neigh | 0.034507 | 0.034507 | 0.034507 | 0.0 | 5.59
|
||||
Comm | 0.0017211 | 0.0017211 | 0.0017211 | 0.0 | 0.28
|
||||
Output | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.10
|
||||
Modify | 0.058573 | 0.058573 | 0.058573 | 0.0 | 9.49
|
||||
Other | | 0.0001466 | | | 0.02
|
||||
|
||||
Nlocal: 21.0000 ave 21 max 21 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 546.000 ave 546 max 546 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1096.00 ave 1096 max 1096 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1096
|
||||
Ave neighs/atom = 52.190476
|
||||
Neighbor list builds = 10
|
||||
Dangerous builds not checked
|
||||
Total wall time: 0:00:00
|
||||
154
examples/reax/log.21Apr21.reaxc.tatb.g++.4
Normal file
154
examples/reax/log.21Apr21.reaxc.tatb.g++.4
Normal file
@ -0,0 +1,154 @@
|
||||
LAMMPS (8 Apr 2021)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# ReaxFF potential for RDX system
|
||||
# this run is equivalent to reax/in.reax.rdx
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.rdx
|
||||
Reading data file ...
|
||||
orthogonal box = (35.000000 35.000000 35.000000) to (48.000000 48.000000 48.000000)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
21 atoms
|
||||
read_data CPU = 0.001 seconds
|
||||
|
||||
pair_style reax/c control.reax_c.rdx
|
||||
WARNING: Ignoring inactive control parameter: simulation_name (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: energy_update_freq (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/USER-REAXC/reaxc_control.cpp:113)
|
||||
WARNING: Ignoring inactive control parameter: traj_title (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: atom_info (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: atom_forces (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: atom_velocities (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: bond_info (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
WARNING: Ignoring inactive control parameter: angle_info (src/USER-REAXC/reaxc_control.cpp:97)
|
||||
pair_coeff * * ffield.reax C H O N
|
||||
Reading potential file ffield.reax with DATE: 2010-02-19
|
||||
|
||||
compute reax all pair reax/c
|
||||
|
||||
variable eb equal c_reax[1]
|
||||
variable ea equal c_reax[2]
|
||||
variable elp equal c_reax[3]
|
||||
variable emol equal c_reax[4]
|
||||
variable ev equal c_reax[5]
|
||||
variable epen equal c_reax[6]
|
||||
variable ecoa equal c_reax[7]
|
||||
variable ehb equal c_reax[8]
|
||||
variable et equal c_reax[9]
|
||||
variable eco equal c_reax[10]
|
||||
variable ew equal c_reax[11]
|
||||
variable ep equal c_reax[12]
|
||||
variable efi equal c_reax[13]
|
||||
variable eqeq equal c_reax[14]
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
||||
|
||||
variable nqeq equal f_2
|
||||
|
||||
thermo 10
|
||||
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
|
||||
|
||||
timestep 1.0
|
||||
|
||||
#dump 1 all atom 10 dump.reaxc.rdx
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
run 100
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- pair reax/c command:
|
||||
|
||||
@Article{Aktulga12,
|
||||
author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
|
||||
title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
|
||||
journal = {Parallel Computing},
|
||||
year = 2012,
|
||||
volume = 38,
|
||||
pages = {245--259}
|
||||
}
|
||||
|
||||
- fix qeq/reax command:
|
||||
|
||||
@Article{Aktulga12,
|
||||
author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
|
||||
title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
|
||||
journal = {Parallel Computing},
|
||||
year = 2012,
|
||||
volume = 38,
|
||||
pages = {245--259}
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Neighbor list info ...
|
||||
update every 10 steps, delay 0 steps, check no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 12.5
|
||||
ghost atom cutoff = 12.5
|
||||
binsize = 6.25, bins = 3 3 3
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair reax/c, perpetual
|
||||
attributes: half, newton off, ghost
|
||||
pair build: half/bin/newtoff/ghost
|
||||
stencil: half/ghost/bin/3d/newtoff
|
||||
bin: standard
|
||||
(2) fix qeq/reax, perpetual, copy from (1)
|
||||
attributes: half, newton off, ghost
|
||||
pair build: copy
|
||||
stencil: none
|
||||
bin: none
|
||||
Per MPI rank memory allocation (min/avg/max) = 13.36 | 13.36 | 13.36 Mbytes
|
||||
Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
|
||||
0 0 -1884.3081 -1884.3081 27186.181 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79931 0 168.88396 12.5
|
||||
10 1288.6116 -1989.6644 -1912.8422 -19456.353 -2734.6769 -15.607221 0.2017796 0 54.629557 3.125229 -77.7067 0 14.933901 -5.8108541 843.92073 -180.43321 0 107.75935 8
|
||||
20 538.95819 -1942.7037 -1910.5731 -10725.639 -2803.7394 7.9078269 0.07792668 0 81.610053 0.22951941 -57.557107 0 30.331207 -10.178049 878.99009 -159.68914 0 89.313379 7
|
||||
30 463.09535 -1933.5765 -1905.9686 -33255.546 -2749.859 -8.0154745 0.02762893 0 81.627395 0.11972413 -50.262293 0 20.820303 -9.6327015 851.88715 -149.49499 0 79.205727 8
|
||||
40 885.49171 -1958.9125 -1906.1229 -4814.6856 -2795.644 9.150669 0.13747498 0 70.947982 0.24360485 -57.862663 0 19.076496 -11.141218 873.73893 -159.99393 0 92.434096 11
|
||||
50 861.16578 -1954.4599 -1903.1205 -1896.7713 -2784.845 3.8270515 0.15793266 0 79.851823 3.3492142 -78.06613 0 32.629016 -7.956541 872.81838 -190.98567 0 114.75995 10
|
||||
60 1167.7852 -1971.8429 -1902.224 -3482.7305 -2705.863 -17.12171 0.22749077 0 44.507654 7.8560745 -74.788955 0 16.256483 -4.6046431 835.8304 -188.33691 0 114.19413 10
|
||||
70 1439.9966 -1989.3024 -1903.4553 23845.651 -2890.7895 31.958845 0.26671721 0 85.758695 3.1803544 -71.002903 0 24.357134 -10.31131 905.86775 -175.38471 0 106.79648 10
|
||||
80 502.39438 -1930.7544 -1900.8035 -20356.316 -2703.8115 -18.662467 0.11286011 0 99.804201 2.0329024 -76.171317 0 19.237028 -6.2786907 826.47451 -166.03125 0 92.539398 9
|
||||
90 749.08499 -1946.9838 -1902.3262 17798.51 -2863.7576 42.068716 0.2433807 0 96.181613 0.96184888 -69.955448 0 24.615302 -11.582765 903.68818 -190.13843 0 120.69141 11
|
||||
100 1109.6968 -1968.5874 -1902.4315 -4490.1018 -2755.8965 -7.1231014 0.21757699 0 61.806018 7.0827673 -75.645345 0 20.114997 -6.2371964 863.5635 -198.56976 0 122.09961 10.5
|
||||
Loop time of 0.617397 on 1 procs for 100 steps with 21 atoms
|
||||
|
||||
Performance: 13.994 ns/day, 1.715 hours/ns, 161.970 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 | 0.52183 | 0.52183 | 0.52183 | 0.0 | 84.52
|
||||
Neigh | 0.034217 | 0.034217 | 0.034217 | 0.0 | 5.54
|
||||
Comm | 0.0017104 | 0.0017104 | 0.0017104 | 0.0 | 0.28
|
||||
Output | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.10
|
||||
Modify | 0.0589 | 0.0589 | 0.0589 | 0.0 | 9.54
|
||||
Other | | 0.0001419 | | | 0.02
|
||||
|
||||
Nlocal: 21.0000 ave 21 max 21 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 546.000 ave 546 max 546 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1096.00 ave 1096 max 1096 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1096
|
||||
Ave neighs/atom = 52.190476
|
||||
Neighbor list builds = 10
|
||||
Dangerous builds not checked
|
||||
Total wall time: 0:00:00
|
||||
@ -1,116 +0,0 @@
|
||||
LAMMPS (4 Jan 2019)
|
||||
# ReaxFF potential for RDX system
|
||||
# this run is equivalent to reax/in.reax.rdx
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.rdx
|
||||
orthogonal box = (35 35 35) to (48 48 48)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
21 atoms
|
||||
|
||||
pair_style reax/c control.reax_c.rdx
|
||||
pair_coeff * * ffield.reax C H O N
|
||||
Reading potential file ffield.reax with DATE: 2010-02-19
|
||||
|
||||
compute reax all pair reax/c
|
||||
|
||||
variable eb equal c_reax[1]
|
||||
variable ea equal c_reax[2]
|
||||
variable elp equal c_reax[3]
|
||||
variable emol equal c_reax[4]
|
||||
variable ev equal c_reax[5]
|
||||
variable epen equal c_reax[6]
|
||||
variable ecoa equal c_reax[7]
|
||||
variable ehb equal c_reax[8]
|
||||
variable et equal c_reax[9]
|
||||
variable eco equal c_reax[10]
|
||||
variable ew equal c_reax[11]
|
||||
variable ep equal c_reax[12]
|
||||
variable efi equal c_reax[13]
|
||||
variable eqeq equal c_reax[14]
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reax/c
|
||||
|
||||
thermo 10
|
||||
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
||||
|
||||
timestep 1.0
|
||||
|
||||
#dump 1 all atom 10 dump.reaxc.rdx
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update every 10 steps, delay 0 steps, check no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 12.5
|
||||
ghost atom cutoff = 12.5
|
||||
binsize = 6.25, bins = 3 3 3
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair reax/c, perpetual
|
||||
attributes: half, newton off, ghost
|
||||
pair build: half/bin/newtoff/ghost
|
||||
stencil: half/ghost/bin/3d/newtoff
|
||||
bin: standard
|
||||
(2) fix qeq/shielded, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 15.54 | 15.54 | 15.54 Mbytes
|
||||
Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
||||
0 0 -1884.3081 -1884.3081 27186.181 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79939 0 168.88404
|
||||
10 1288.6115 -1989.6644 -1912.8422 -19456.353 -2734.6769 -15.60722 0.2017796 0 54.629557 3.1252289 -77.7067 0 14.933901 -5.8108542 843.92073 -180.43321 0 107.75934
|
||||
20 538.95832 -1942.7037 -1910.5731 -10725.665 -2803.7395 7.9078296 0.077926657 0 81.61005 0.22951928 -57.5571 0 30.331204 -10.178049 878.99014 -159.69088 0 89.31512
|
||||
30 463.09535 -1933.5765 -1905.9685 -33255.521 -2749.8591 -8.0154561 0.027628873 0 81.62739 0.11972409 -50.262289 0 20.820315 -9.6327029 851.88723 -149.49502 0 79.205749
|
||||
40 885.49232 -1958.9126 -1906.1229 -4814.704 -2795.644 9.1506683 0.13747502 0 70.947988 0.2436053 -57.862679 0 19.076499 -11.141216 873.73896 -159.99392 0 92.434085
|
||||
50 861.16622 -1954.4599 -1903.1204 -1896.7878 -2784.8448 3.8269901 0.15793272 0 79.851828 3.3492155 -78.066128 0 32.628996 -7.9565333 872.81832 -190.98567 0 114.75995
|
||||
60 1167.7852 -1971.843 -1902.2241 -3482.6875 -2705.8632 -17.121673 0.22749075 0 44.507672 7.856086 -74.788945 0 16.256491 -4.6046463 835.83056 -188.33693 0 114.19414
|
||||
70 1439.997 -1989.3024 -1903.4553 23845.434 -2890.7895 31.958869 0.26671726 0 85.758681 3.1803462 -71.002898 0 24.35711 -10.311314 905.86781 -175.38471 0 106.79648
|
||||
80 502.39629 -1930.7545 -1900.8035 -20356.384 -2703.8111 -18.66263 0.11286065 0 99.804114 2.0329076 -76.171338 0 19.23692 -6.2786691 826.47429 -166.03132 0 92.539464
|
||||
90 749.08722 -1946.9837 -1902.3259 17798.557 -2863.7579 42.068808 0.24338058 0 96.181716 0.96183793 -69.955449 0 24.615308 -11.58277 903.68837 -190.13841 0 120.6914
|
||||
100 1109.6997 -1968.5874 -1902.4313 -4490.2776 -2755.896 -7.1232734 0.21757686 0 61.806176 7.0827207 -75.645383 0 20.114879 -6.2371839 863.56324 -198.56967 0 122.09951
|
||||
Loop time of 0.657427 on 1 procs for 100 steps with 21 atoms
|
||||
|
||||
Performance: 13.142 ns/day, 1.826 hours/ns, 152.108 timesteps/s
|
||||
99.3% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.59308 | 0.59308 | 0.59308 | 0.0 | 90.21
|
||||
Neigh | 0.020665 | 0.020665 | 0.020665 | 0.0 | 3.14
|
||||
Comm | 0.0015757 | 0.0015757 | 0.0015757 | 0.0 | 0.24
|
||||
Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.06
|
||||
Modify | 0.04156 | 0.04156 | 0.04156 | 0.0 | 6.32
|
||||
Other | | 0.000154 | | | 0.02
|
||||
|
||||
Nlocal: 21 ave 21 max 21 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 546 ave 546 max 546 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1096 ave 1096 max 1096 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 1306 ave 1306 max 1306 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1306
|
||||
Ave neighs/atom = 62.1905
|
||||
Neighbor list builds = 10
|
||||
Dangerous builds not checked
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:00
|
||||
@ -1,116 +0,0 @@
|
||||
LAMMPS (4 Jan 2019)
|
||||
# ReaxFF potential for RDX system
|
||||
# this run is equivalent to reax/in.reax.rdx
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.rdx
|
||||
orthogonal box = (35 35 35) to (48 48 48)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
reading atoms ...
|
||||
21 atoms
|
||||
|
||||
pair_style reax/c control.reax_c.rdx
|
||||
pair_coeff * * ffield.reax C H O N
|
||||
Reading potential file ffield.reax with DATE: 2010-02-19
|
||||
|
||||
compute reax all pair reax/c
|
||||
|
||||
variable eb equal c_reax[1]
|
||||
variable ea equal c_reax[2]
|
||||
variable elp equal c_reax[3]
|
||||
variable emol equal c_reax[4]
|
||||
variable ev equal c_reax[5]
|
||||
variable epen equal c_reax[6]
|
||||
variable ecoa equal c_reax[7]
|
||||
variable ehb equal c_reax[8]
|
||||
variable et equal c_reax[9]
|
||||
variable eco equal c_reax[10]
|
||||
variable ew equal c_reax[11]
|
||||
variable ep equal c_reax[12]
|
||||
variable efi equal c_reax[13]
|
||||
variable eqeq equal c_reax[14]
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reax/c
|
||||
|
||||
thermo 10
|
||||
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
||||
|
||||
timestep 1.0
|
||||
|
||||
#dump 1 all atom 10 dump.reaxc.rdx
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update every 10 steps, delay 0 steps, check no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 12.5
|
||||
ghost atom cutoff = 12.5
|
||||
binsize = 6.25, bins = 3 3 3
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair reax/c, perpetual
|
||||
attributes: half, newton off, ghost
|
||||
pair build: half/bin/newtoff/ghost
|
||||
stencil: half/ghost/bin/3d/newtoff
|
||||
bin: standard
|
||||
(2) fix qeq/shielded, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 10.62 | 12.08 | 13.84 Mbytes
|
||||
Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
||||
0 0 -1884.3081 -1884.3081 27186.178 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79987 0 168.88452
|
||||
10 1288.6116 -1989.6644 -1912.8422 -19456.355 -2734.6769 -15.60722 0.2017796 0 54.629559 3.1252284 -77.7067 0 14.933902 -5.8108544 843.92073 -180.43321 0 107.75934
|
||||
20 538.95818 -1942.7037 -1910.5731 -10725.629 -2803.7394 7.9078295 0.077926694 0 81.61005 0.22951941 -57.557106 0 30.331206 -10.178049 878.9901 -159.68969 0 89.313929
|
||||
30 463.09529 -1933.5765 -1905.9685 -33255.529 -2749.859 -8.0154758 0.027628845 0 81.627406 0.1197241 -50.26229 0 20.82031 -9.6327013 851.88715 -149.49497 0 79.205706
|
||||
40 885.49462 -1958.9125 -1906.1227 -4814.6528 -2795.6439 9.1506212 0.13747486 0 70.94804 0.24360501 -57.862675 0 19.076509 -11.141214 873.7389 -159.99391 0 92.434076
|
||||
50 861.16112 -1954.4601 -1903.121 -1896.6704 -2784.8452 3.8270543 0.15793292 0 79.851662 3.3492078 -78.066133 0 32.628979 -7.9565431 872.81857 -190.9857 0 114.75999
|
||||
60 1167.7837 -1971.8434 -1902.2245 -3482.8961 -2705.8635 -17.121601 0.22749083 0 44.507696 7.8559922 -74.789025 0 16.256492 -4.6046625 835.83053 -188.33688 0 114.19412
|
||||
70 1439.9917 -1989.3024 -1903.4555 23845.887 -2890.7894 31.958677 0.26671714 0 85.758424 3.1804092 -71.002955 0 24.357221 -10.311284 905.86805 -175.38496 0 106.7967
|
||||
80 502.39695 -1930.7548 -1900.8039 -20356.331 -2703.8113 -18.662598 0.11286102 0 99.803743 2.0329429 -76.171299 0 19.236922 -6.2786652 826.4744 -166.03139 0 92.539525
|
||||
90 749.08478 -1946.984 -1902.3264 17798.605 -2863.7581 42.068587 0.24338052 0 96.181622 0.96184063 -69.955519 0 24.615456 -11.582749 903.68853 -190.13827 0 120.69126
|
||||
100 1109.6952 -1968.5879 -1902.4321 -4490.2728 -2755.8985 -7.1225966 0.21757682 0 61.805902 7.0826502 -75.64544 0 20.115369 -6.2372513 863.56451 -198.56956 0 122.09944
|
||||
Loop time of 0.634333 on 4 procs for 100 steps with 21 atoms
|
||||
|
||||
Performance: 13.621 ns/day, 1.762 hours/ns, 157.646 timesteps/s
|
||||
93.8% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.53395 | 0.5352 | 0.53805 | 0.2 | 84.37
|
||||
Neigh | 0.0088253 | 0.012023 | 0.016203 | 2.4 | 1.90
|
||||
Comm | 0.0051677 | 0.0081 | 0.0093861 | 1.9 | 1.28
|
||||
Output | 0.00049353 | 0.00054371 | 0.00058222 | 0.0 | 0.09
|
||||
Modify | 0.074155 | 0.078299 | 0.081472 | 0.9 | 12.34
|
||||
Other | | 0.0001715 | | | 0.03
|
||||
|
||||
Nlocal: 5.25 ave 15 max 0 min
|
||||
Histogram: 1 0 2 0 0 0 0 0 0 1
|
||||
Nghost: 355.5 ave 432 max 282 min
|
||||
Histogram: 1 0 0 0 1 1 0 0 0 1
|
||||
Neighs: 298.75 ave 822 max 0 min
|
||||
Histogram: 1 0 2 0 0 0 0 0 0 1
|
||||
FullNghs: 326.5 ave 927 max 0 min
|
||||
Histogram: 1 0 2 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 1306
|
||||
Ave neighs/atom = 62.1905
|
||||
Neighbor list builds = 10
|
||||
Dangerous builds not checked
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:00
|
||||
@ -1,114 +0,0 @@
|
||||
LAMMPS (4 Jan 2019)
|
||||
# ReaxFF potential for TATB system
|
||||
# this run is equivalent to reax/in.reax.tatb,
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.tatb
|
||||
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
384 atoms
|
||||
|
||||
pair_style reax/c control.reax_c.tatb
|
||||
pair_coeff * * ffield.reax C H O N
|
||||
Reading potential file ffield.reax with DATE: 2010-02-19
|
||||
|
||||
compute reax all pair reax/c
|
||||
|
||||
variable eb equal c_reax[1]
|
||||
variable ea equal c_reax[2]
|
||||
variable elp equal c_reax[3]
|
||||
variable emol equal c_reax[4]
|
||||
variable ev equal c_reax[5]
|
||||
variable epen equal c_reax[6]
|
||||
variable ecoa equal c_reax[7]
|
||||
variable ehb equal c_reax[8]
|
||||
variable et equal c_reax[9]
|
||||
variable eco equal c_reax[10]
|
||||
variable ew equal c_reax[11]
|
||||
variable ep equal c_reax[12]
|
||||
variable efi equal c_reax[13]
|
||||
variable eqeq equal c_reax[14]
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify delay 0 every 5 check no
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reax/c
|
||||
fix 4 all reax/c/bonds 5 bonds.reaxc
|
||||
|
||||
thermo 5
|
||||
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
||||
|
||||
timestep 0.0625
|
||||
|
||||
#dump 1 all custom 100 dump.reaxc.tatb id type q x y z
|
||||
|
||||
#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
fix 3 all reax/c/species 1 5 5 species.tatb
|
||||
|
||||
run 25
|
||||
Neighbor list info ...
|
||||
update every 5 steps, delay 0 steps, check no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 12.5
|
||||
ghost atom cutoff = 12.5
|
||||
binsize = 6.25, bins = 5 4 3
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair reax/c, perpetual
|
||||
attributes: half, newton off, ghost
|
||||
pair build: half/bin/newtoff/ghost
|
||||
stencil: half/ghost/bin/3d/newtoff
|
||||
bin: standard
|
||||
(2) fix qeq/shielded, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 169.6 | 169.6 | 169.6 Mbytes
|
||||
Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
||||
0 0 -44760.998 -44760.998 7827.7879 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6394 0 6391.0274
|
||||
5 0.61603942 -44761.698 -44760.994 8934.628 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.193 0 6388.6691
|
||||
10 2.3525549 -44763.227 -44760.541 12288.614 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50358 -1560.7569 252.85309 -655.44063 18850.391 -8730.9684 0 6381.7061
|
||||
15 4.9013311 -44766.36 -44760.764 17716.982 -61103.434 489.14721 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2449 0 6370.4111
|
||||
20 7.8294673 -44769.686 -44760.747 25205.558 -61089.006 490.21313 4.719302 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.5142 0 6355.2654
|
||||
25 10.697904 -44772.904 -44760.691 34232.821 -61069.308 490.25886 4.7163736 0 1570.7397 20.181346 -251.91378 -1582.3261 253.82253 -653.53184 18791.975 -8684.3541 0 6336.8349
|
||||
Loop time of 7.80985 on 1 procs for 25 steps with 384 atoms
|
||||
|
||||
Performance: 0.017 ns/day, 1388.418 hours/ns, 3.201 timesteps/s
|
||||
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 5.003 | 5.003 | 5.003 | 0.0 | 64.06
|
||||
Neigh | 1.1164 | 1.1164 | 1.1164 | 0.0 | 14.29
|
||||
Comm | 0.0065806 | 0.0065806 | 0.0065806 | 0.0 | 0.08
|
||||
Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00
|
||||
Modify | 1.6831 | 1.6831 | 1.6831 | 0.0 | 21.55
|
||||
Other | | 0.0004976 | | | 0.01
|
||||
|
||||
Nlocal: 384 ave 384 max 384 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 7559 ave 7559 max 7559 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 286828 ave 286828 max 286828 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 336304 ave 336304 max 336304 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 336304
|
||||
Ave neighs/atom = 875.792
|
||||
Neighbor list builds = 5
|
||||
Dangerous builds not checked
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:08
|
||||
@ -1,114 +0,0 @@
|
||||
LAMMPS (4 Jan 2019)
|
||||
# ReaxFF potential for TATB system
|
||||
# this run is equivalent to reax/in.reax.tatb,
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.tatb
|
||||
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
reading atoms ...
|
||||
384 atoms
|
||||
|
||||
pair_style reax/c control.reax_c.tatb
|
||||
pair_coeff * * ffield.reax C H O N
|
||||
Reading potential file ffield.reax with DATE: 2010-02-19
|
||||
|
||||
compute reax all pair reax/c
|
||||
|
||||
variable eb equal c_reax[1]
|
||||
variable ea equal c_reax[2]
|
||||
variable elp equal c_reax[3]
|
||||
variable emol equal c_reax[4]
|
||||
variable ev equal c_reax[5]
|
||||
variable epen equal c_reax[6]
|
||||
variable ecoa equal c_reax[7]
|
||||
variable ehb equal c_reax[8]
|
||||
variable et equal c_reax[9]
|
||||
variable eco equal c_reax[10]
|
||||
variable ew equal c_reax[11]
|
||||
variable ep equal c_reax[12]
|
||||
variable efi equal c_reax[13]
|
||||
variable eqeq equal c_reax[14]
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify delay 0 every 5 check no
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reax/c
|
||||
fix 4 all reax/c/bonds 5 bonds.reaxc
|
||||
|
||||
thermo 5
|
||||
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
||||
|
||||
timestep 0.0625
|
||||
|
||||
#dump 1 all custom 100 dump.reaxc.tatb id type q x y z
|
||||
|
||||
#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
fix 3 all reax/c/species 1 5 5 species.tatb
|
||||
|
||||
run 25
|
||||
Neighbor list info ...
|
||||
update every 5 steps, delay 0 steps, check no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 12.5
|
||||
ghost atom cutoff = 12.5
|
||||
binsize = 6.25, bins = 5 4 3
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair reax/c, perpetual
|
||||
attributes: half, newton off, ghost
|
||||
pair build: half/bin/newtoff/ghost
|
||||
stencil: half/ghost/bin/3d/newtoff
|
||||
bin: standard
|
||||
(2) fix qeq/shielded, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 113 | 113 | 113 Mbytes
|
||||
Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
||||
0 0 -44760.998 -44760.998 7827.7866 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6398 0 6391.0277
|
||||
5 0.61603968 -44761.698 -44760.994 8934.6336 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1906 0 6388.6666
|
||||
10 2.3525543 -44763.227 -44760.541 12288.588 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9756 0 6381.7133
|
||||
15 4.9013233 -44766.36 -44760.764 17716.934 -61103.434 489.14722 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2627 0 6370.4289
|
||||
20 7.8294615 -44769.686 -44760.747 25205.586 -61089.006 490.21314 4.7193021 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.4958 0 6355.2471
|
||||
25 10.697919 -44772.904 -44760.691 34232.898 -61069.308 490.25887 4.7163736 0 1570.7397 20.181347 -251.91377 -1582.3261 253.82253 -653.53184 18791.975 -8684.3285 0 6336.8093
|
||||
Loop time of 4.34178 on 4 procs for 25 steps with 384 atoms
|
||||
|
||||
Performance: 0.031 ns/day, 771.872 hours/ns, 5.758 timesteps/s
|
||||
96.8% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 3.1756 | 3.1763 | 3.1771 | 0.0 | 73.16
|
||||
Neigh | 0.58917 | 0.59661 | 0.6035 | 0.9 | 13.74
|
||||
Comm | 0.0088837 | 0.010178 | 0.011116 | 0.8 | 0.23
|
||||
Output | 0.00036407 | 0.0019013 | 0.003552 | 2.7 | 0.04
|
||||
Modify | 0.54882 | 0.55637 | 0.56413 | 0.8 | 12.81
|
||||
Other | | 0.0004123 | | | 0.01
|
||||
|
||||
Nlocal: 96 ave 96 max 96 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 5118 ave 5118 max 5118 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 79754 ave 79754 max 79754 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 84076 ave 84076 max 84076 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 336304
|
||||
Ave neighs/atom = 875.792
|
||||
Neighbor list builds = 5
|
||||
Dangerous builds not checked
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:04
|
||||
@ -1,115 +0,0 @@
|
||||
LAMMPS (8 Mar 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# ReaxFF potential for RDX system
|
||||
# this run is equivalent to reax/in.reax.rdx
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.rdx
|
||||
orthogonal box = (35 35 35) to (48 48 48)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
21 atoms
|
||||
|
||||
pair_style reax/c control.reax_c.rdx
|
||||
pair_coeff * * ffield.reax C H O N
|
||||
Reading potential file ffield.reax with DATE: 2010-02-19
|
||||
|
||||
compute reax all pair reax/c
|
||||
|
||||
variable eb equal c_reax[1]
|
||||
variable ea equal c_reax[2]
|
||||
variable elp equal c_reax[3]
|
||||
variable emol equal c_reax[4]
|
||||
variable ev equal c_reax[5]
|
||||
variable epen equal c_reax[6]
|
||||
variable ecoa equal c_reax[7]
|
||||
variable ehb equal c_reax[8]
|
||||
variable et equal c_reax[9]
|
||||
variable eco equal c_reax[10]
|
||||
variable ew equal c_reax[11]
|
||||
variable ep equal c_reax[12]
|
||||
variable efi equal c_reax[13]
|
||||
variable eqeq equal c_reax[14]
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
||||
|
||||
thermo 10
|
||||
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
||||
|
||||
timestep 1.0
|
||||
|
||||
#dump 1 all atom 10 dump.reaxc.rdx
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update every 10 steps, delay 0 steps, check no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 12.5
|
||||
ghost atom cutoff = 12.5
|
||||
binsize = 6.25, bins = 3 3 3
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair reax/c, perpetual
|
||||
attributes: half, newton off, ghost
|
||||
pair build: half/bin/newtoff/ghost
|
||||
stencil: half/ghost/bin/3d/newtoff
|
||||
bin: standard
|
||||
(2) fix qeq/reax, perpetual, copy from (1)
|
||||
attributes: half, newton off, ghost
|
||||
pair build: copy
|
||||
stencil: none
|
||||
bin: none
|
||||
Per MPI rank memory allocation (min/avg/max) = 15.28 | 15.28 | 15.28 Mbytes
|
||||
Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
||||
0 0 -1884.3081 -1884.3081 27186.181 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79937 0 168.88402
|
||||
10 1288.6114 -1989.6644 -1912.8422 -19456.35 -2734.6769 -15.607219 0.20177961 0 54.629556 3.1252294 -77.7067 0 14.933901 -5.8108541 843.92074 -180.43322 0 107.75935
|
||||
20 538.95849 -1942.7037 -1910.5731 -10725.658 -2803.7395 7.9078331 0.077926702 0 81.610043 0.22951937 -57.557104 0 30.331203 -10.178049 878.99015 -159.69092 0 89.315159
|
||||
30 463.09542 -1933.5765 -1905.9685 -33255.507 -2749.8591 -8.0154628 0.027628767 0 81.627403 0.11972403 -50.262284 0 20.82032 -9.6327022 851.88722 -149.495 0 79.205731
|
||||
40 885.49449 -1958.9126 -1906.1228 -4814.7123 -2795.644 9.1506221 0.1374749 0 70.948046 0.24360579 -57.8627 0 19.076515 -11.141211 873.73892 -159.9939 0 92.434059
|
||||
50 861.1646 -1954.4599 -1903.1206 -1896.7387 -2784.8446 3.8269113 0.1579328 0 79.851775 3.3492107 -78.066127 0 32.628975 -7.9565255 872.81826 -190.98565 0 114.75994
|
||||
60 1167.785 -1971.8432 -1902.2243 -3482.6975 -2705.8638 -17.121582 0.22749067 0 44.507705 7.856069 -74.788959 0 16.256519 -4.6046602 835.8308 -188.33691 0 114.19414
|
||||
70 1439.9947 -1989.3024 -1903.4554 23845.067 -2890.7896 31.958874 0.26671735 0 85.758608 3.1803486 -71.002907 0 24.357106 -10.311315 905.86799 -175.38482 0 106.79659
|
||||
80 502.40024 -1930.7547 -1900.8035 -20356.557 -2703.8096 -18.663105 0.11286226 0 99.803799 2.0329394 -76.171387 0 19.236609 -6.2786041 826.47358 -166.03157 0 92.539694
|
||||
90 749.09267 -1946.9834 -1902.3254 17798.812 -2863.7586 42.068927 0.24338042 0 96.18195 0.96181754 -69.955528 0 24.61541 -11.58277 903.68895 -190.13838 0 120.69139
|
||||
100 1109.7046 -1968.5875 -1902.4311 -4490.6736 -2755.8953 -7.1235173 0.21757663 0 61.806405 7.0825933 -75.645487 0 20.114745 -6.2371664 863.56285 -198.56939 0 122.09923
|
||||
Loop time of 0.395195 on 1 procs for 100 steps with 21 atoms
|
||||
|
||||
Performance: 21.863 ns/day, 1.098 hours/ns, 253.039 timesteps/s
|
||||
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.3722 | 0.3722 | 0.3722 | 0.0 | 94.18
|
||||
Neigh | 0.0098455 | 0.0098455 | 0.0098455 | 0.0 | 2.49
|
||||
Comm | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.12
|
||||
Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.09
|
||||
Modify | 0.012187 | 0.012187 | 0.012187 | 0.0 | 3.08
|
||||
Other | | 0.0001521 | | | 0.04
|
||||
|
||||
Nlocal: 21 ave 21 max 21 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 546 ave 546 max 546 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1096 ave 1096 max 1096 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1096
|
||||
Ave neighs/atom = 52.1905
|
||||
Neighbor list builds = 10
|
||||
Dangerous builds not checked
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:00
|
||||
@ -1,115 +0,0 @@
|
||||
LAMMPS (8 Mar 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# ReaxFF potential for RDX system
|
||||
# this run is equivalent to reax/in.reax.rdx
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.rdx
|
||||
orthogonal box = (35 35 35) to (48 48 48)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
reading atoms ...
|
||||
21 atoms
|
||||
|
||||
pair_style reax/c control.reax_c.rdx
|
||||
pair_coeff * * ffield.reax C H O N
|
||||
Reading potential file ffield.reax with DATE: 2010-02-19
|
||||
|
||||
compute reax all pair reax/c
|
||||
|
||||
variable eb equal c_reax[1]
|
||||
variable ea equal c_reax[2]
|
||||
variable elp equal c_reax[3]
|
||||
variable emol equal c_reax[4]
|
||||
variable ev equal c_reax[5]
|
||||
variable epen equal c_reax[6]
|
||||
variable ecoa equal c_reax[7]
|
||||
variable ehb equal c_reax[8]
|
||||
variable et equal c_reax[9]
|
||||
variable eco equal c_reax[10]
|
||||
variable ew equal c_reax[11]
|
||||
variable ep equal c_reax[12]
|
||||
variable efi equal c_reax[13]
|
||||
variable eqeq equal c_reax[14]
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
||||
|
||||
thermo 10
|
||||
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
||||
|
||||
timestep 1.0
|
||||
|
||||
#dump 1 all atom 10 dump.reaxc.rdx
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update every 10 steps, delay 0 steps, check no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 12.5
|
||||
ghost atom cutoff = 12.5
|
||||
binsize = 6.25, bins = 3 3 3
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair reax/c, perpetual
|
||||
attributes: half, newton off, ghost
|
||||
pair build: half/bin/newtoff/ghost
|
||||
stencil: half/ghost/bin/3d/newtoff
|
||||
bin: standard
|
||||
(2) fix qeq/reax, perpetual, copy from (1)
|
||||
attributes: half, newton off, ghost
|
||||
pair build: copy
|
||||
stencil: none
|
||||
bin: none
|
||||
Per MPI rank memory allocation (min/avg/max) = 10.37 | 11.76 | 13.34 Mbytes
|
||||
Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
||||
0 0 -1884.3081 -1884.3081 27186.178 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79988 0 168.88453
|
||||
10 1288.6115 -1989.6644 -1912.8422 -19456.354 -2734.6769 -15.60722 0.2017796 0 54.629558 3.1252286 -77.7067 0 14.933902 -5.8108544 843.92073 -180.43321 0 107.75934
|
||||
20 538.95818 -1942.7037 -1910.5731 -10725.623 -2803.7394 7.9078307 0.077926702 0 81.61005 0.22951942 -57.557107 0 30.331206 -10.178049 878.9901 -159.68951 0 89.313749
|
||||
30 463.09514 -1933.5765 -1905.9685 -33255.525 -2749.859 -8.0154737 0.027628797 0 81.627408 0.11972402 -50.262283 0 20.82031 -9.6327021 851.88715 -149.49499 0 79.205724
|
||||
40 885.49412 -1958.9125 -1906.1227 -4814.6606 -2795.6439 9.150622 0.13747487 0 70.948029 0.24360517 -57.862679 0 19.076509 -11.141214 873.7389 -159.99392 0 92.434078
|
||||
50 861.16393 -1954.46 -1903.1207 -1896.7323 -2784.8449 3.8270197 0.1579328 0 79.851743 3.3492115 -78.066132 0 32.628992 -7.9565379 872.81841 -190.98568 0 114.75996
|
||||
60 1167.7846 -1971.8432 -1902.2243 -3482.8111 -2705.8633 -17.121657 0.2274907 0 44.507681 7.8560366 -74.788989 0 16.256493 -4.6046537 835.8305 -188.33687 0 114.1941
|
||||
70 1439.9942 -1989.3023 -1903.4554 23845.444 -2890.7894 31.958784 0.26671721 0 85.758586 3.1803655 -71.002918 0 24.357158 -10.311304 905.86792 -175.38481 0 106.79657
|
||||
80 502.3975 -1930.7546 -1900.8036 -20356.439 -2703.8105 -18.662812 0.11286123 0 99.80391 2.0329293 -76.171334 0 19.236803 -6.2786439 826.47397 -166.03141 0 92.539551
|
||||
90 749.09048 -1946.9837 -1902.3258 17798.718 -2863.7582 42.068719 0.24338057 0 96.181773 0.96183581 -69.955529 0 24.615414 -11.582758 903.68862 -190.1384 0 120.69139
|
||||
100 1109.6999 -1968.5875 -1902.4314 -4490.3728 -2755.8964 -7.1231468 0.21757685 0 61.806149 7.0826648 -75.645428 0 20.115002 -6.2371958 863.56343 -198.56957 0 122.09942
|
||||
Loop time of 0.329552 on 4 procs for 100 steps with 21 atoms
|
||||
|
||||
Performance: 26.217 ns/day, 0.915 hours/ns, 303.443 timesteps/s
|
||||
96.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.26372 | 0.26499 | 0.26754 | 0.3 | 80.41
|
||||
Neigh | 0.0045478 | 0.0062494 | 0.0076699 | 1.5 | 1.90
|
||||
Comm | 0.0041637 | 0.0064691 | 0.0080271 | 1.8 | 1.96
|
||||
Output | 0.00054169 | 0.00056636 | 0.00060368 | 0.0 | 0.17
|
||||
Modify | 0.049433 | 0.051134 | 0.05311 | 0.6 | 15.52
|
||||
Other | | 0.000141 | | | 0.04
|
||||
|
||||
Nlocal: 5.25 ave 15 max 0 min
|
||||
Histogram: 1 0 2 0 0 0 0 0 0 1
|
||||
Nghost: 355.5 ave 432 max 282 min
|
||||
Histogram: 1 0 0 0 1 1 0 0 0 1
|
||||
Neighs: 298.75 ave 822 max 0 min
|
||||
Histogram: 1 0 2 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 1195
|
||||
Ave neighs/atom = 56.9048
|
||||
Neighbor list builds = 10
|
||||
Dangerous builds not checked
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:00
|
||||
@ -1,113 +0,0 @@
|
||||
LAMMPS (8 Mar 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# ReaxFF potential for TATB system
|
||||
# this run is equivalent to reax/in.reax.tatb,
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.tatb
|
||||
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
384 atoms
|
||||
|
||||
pair_style reax/c control.reax_c.tatb
|
||||
pair_coeff * * ffield.reax C H O N
|
||||
Reading potential file ffield.reax with DATE: 2010-02-19
|
||||
|
||||
compute reax all pair reax/c
|
||||
|
||||
variable eb equal c_reax[1]
|
||||
variable ea equal c_reax[2]
|
||||
variable elp equal c_reax[3]
|
||||
variable emol equal c_reax[4]
|
||||
variable ev equal c_reax[5]
|
||||
variable epen equal c_reax[6]
|
||||
variable ecoa equal c_reax[7]
|
||||
variable ehb equal c_reax[8]
|
||||
variable et equal c_reax[9]
|
||||
variable eco equal c_reax[10]
|
||||
variable ew equal c_reax[11]
|
||||
variable ep equal c_reax[12]
|
||||
variable efi equal c_reax[13]
|
||||
variable eqeq equal c_reax[14]
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify delay 0 every 5 check no
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
||||
fix 4 all reax/c/bonds 5 bonds.reaxc
|
||||
|
||||
thermo 5
|
||||
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
||||
|
||||
timestep 0.0625
|
||||
|
||||
#dump 1 all custom 100 dump.reaxc.tatb id type q x y z
|
||||
|
||||
#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
fix 3 all reax/c/species 1 5 5 species.tatb
|
||||
|
||||
run 25
|
||||
Neighbor list info ...
|
||||
update every 5 steps, delay 0 steps, check no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 12.5
|
||||
ghost atom cutoff = 12.5
|
||||
binsize = 6.25, bins = 5 4 3
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair reax/c, perpetual
|
||||
attributes: half, newton off, ghost
|
||||
pair build: half/bin/newtoff/ghost
|
||||
stencil: half/ghost/bin/3d/newtoff
|
||||
bin: standard
|
||||
(2) fix qeq/reax, perpetual, copy from (1)
|
||||
attributes: half, newton off, ghost
|
||||
pair build: copy
|
||||
stencil: none
|
||||
bin: none
|
||||
Per MPI rank memory allocation (min/avg/max) = 176.7 | 176.7 | 176.7 Mbytes
|
||||
Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
||||
0 0 -44760.998 -44760.998 7827.7874 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6395 0 6391.0275
|
||||
5 0.61603968 -44761.698 -44760.994 8934.6347 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1911 0 6388.6671
|
||||
10 2.3525551 -44763.227 -44760.541 12288.583 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9768 0 6381.7146
|
||||
15 4.9013279 -44766.36 -44760.764 17717.01 -61103.434 489.14722 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2375 0 6370.4038
|
||||
20 7.8294645 -44769.686 -44760.747 25205.624 -61089.006 490.21314 4.719302 0 1571.7022 20.420943 -260.85564 -1573.7378 253.3539 -654.31623 18816.07 -8703.4889 0 6355.2402
|
||||
25 10.697904 -44772.904 -44760.691 34232.965 -61069.308 490.25888 4.7163736 0 1570.7397 20.181346 -251.91377 -1582.3261 253.82253 -653.53184 18791.975 -8684.3125 0 6336.7934
|
||||
Loop time of 4.72562 on 1 procs for 25 steps with 384 atoms
|
||||
|
||||
Performance: 0.029 ns/day, 840.110 hours/ns, 5.290 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 | 3.775 | 3.775 | 3.775 | 0.0 | 79.88
|
||||
Neigh | 0.47047 | 0.47047 | 0.47047 | 0.0 | 9.96
|
||||
Comm | 0.0025151 | 0.0025151 | 0.0025151 | 0.0 | 0.05
|
||||
Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.01
|
||||
Modify | 0.47676 | 0.47676 | 0.47676 | 0.0 | 10.09
|
||||
Other | | 0.0005293 | | | 0.01
|
||||
|
||||
Nlocal: 384 ave 384 max 384 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 7559 ave 7559 max 7559 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 286828 ave 286828 max 286828 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 286828
|
||||
Ave neighs/atom = 746.948
|
||||
Neighbor list builds = 5
|
||||
Dangerous builds not checked
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:05
|
||||
@ -1,113 +0,0 @@
|
||||
LAMMPS (8 Mar 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# ReaxFF potential for TATB system
|
||||
# this run is equivalent to reax/in.reax.tatb,
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.tatb
|
||||
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
reading atoms ...
|
||||
384 atoms
|
||||
|
||||
pair_style reax/c control.reax_c.tatb
|
||||
pair_coeff * * ffield.reax C H O N
|
||||
Reading potential file ffield.reax with DATE: 2010-02-19
|
||||
|
||||
compute reax all pair reax/c
|
||||
|
||||
variable eb equal c_reax[1]
|
||||
variable ea equal c_reax[2]
|
||||
variable elp equal c_reax[3]
|
||||
variable emol equal c_reax[4]
|
||||
variable ev equal c_reax[5]
|
||||
variable epen equal c_reax[6]
|
||||
variable ecoa equal c_reax[7]
|
||||
variable ehb equal c_reax[8]
|
||||
variable et equal c_reax[9]
|
||||
variable eco equal c_reax[10]
|
||||
variable ew equal c_reax[11]
|
||||
variable ep equal c_reax[12]
|
||||
variable efi equal c_reax[13]
|
||||
variable eqeq equal c_reax[14]
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify delay 0 every 5 check no
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
||||
fix 4 all reax/c/bonds 5 bonds.reaxc
|
||||
|
||||
thermo 5
|
||||
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
||||
|
||||
timestep 0.0625
|
||||
|
||||
#dump 1 all custom 100 dump.reaxc.tatb id type q x y z
|
||||
|
||||
#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
fix 3 all reax/c/species 1 5 5 species.tatb
|
||||
|
||||
run 25
|
||||
Neighbor list info ...
|
||||
update every 5 steps, delay 0 steps, check no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 12.5
|
||||
ghost atom cutoff = 12.5
|
||||
binsize = 6.25, bins = 5 4 3
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair reax/c, perpetual
|
||||
attributes: half, newton off, ghost
|
||||
pair build: half/bin/newtoff/ghost
|
||||
stencil: half/ghost/bin/3d/newtoff
|
||||
bin: standard
|
||||
(2) fix qeq/reax, perpetual, copy from (1)
|
||||
attributes: half, newton off, ghost
|
||||
pair build: copy
|
||||
stencil: none
|
||||
bin: none
|
||||
Per MPI rank memory allocation (min/avg/max) = 118 | 118 | 118 Mbytes
|
||||
Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
||||
0 0 -44760.998 -44760.998 7827.7866 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6398 0 6391.0277
|
||||
5 0.61603968 -44761.698 -44760.994 8934.6335 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1906 0 6388.6666
|
||||
10 2.3525544 -44763.227 -44760.541 12288.587 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9764 0 6381.7141
|
||||
15 4.9013311 -44766.36 -44760.764 17716.955 -61103.434 489.14721 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2558 0 6370.4221
|
||||
20 7.8294715 -44769.686 -44760.747 25205.613 -61089.006 490.21314 4.7193021 0 1571.7022 20.420943 -260.85564 -1573.7378 253.3539 -654.31623 18816.07 -8703.4906 0 6355.2419
|
||||
25 10.697924 -44772.904 -44760.691 34232.794 -61069.308 490.25886 4.7163736 0 1570.7397 20.181347 -251.91376 -1582.3261 253.82253 -653.53183 18791.975 -8684.3641 0 6336.8449
|
||||
Loop time of 2.84068 on 4 procs for 25 steps with 384 atoms
|
||||
|
||||
Performance: 0.048 ns/day, 505.009 hours/ns, 8.801 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 | 2.3253 | 2.328 | 2.3305 | 0.2 | 81.95
|
||||
Neigh | 0.2589 | 0.26458 | 0.26897 | 0.7 | 9.31
|
||||
Comm | 0.0094428 | 0.012062 | 0.014872 | 2.3 | 0.42
|
||||
Output | 0.00043392 | 0.0042209 | 0.0054941 | 3.4 | 0.15
|
||||
Modify | 0.22563 | 0.23134 | 0.23579 | 0.8 | 8.14
|
||||
Other | | 0.0005122 | | | 0.02
|
||||
|
||||
Nlocal: 96 ave 96 max 96 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 5118 ave 5118 max 5118 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 79754 ave 79754 max 79754 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 319016
|
||||
Ave neighs/atom = 830.771
|
||||
Neighbor list builds = 5
|
||||
Dangerous builds not checked
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:03
|
||||
Reference in New Issue
Block a user