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update log files for gcmc example

This commit is contained in:
Axel Kohlmeyer 2018-11-29 12:35:07 -05:00
parent c42776e4e1
commit 41e24f6e8b
6 changed files with 149 additions and 517 deletions
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86
examples/gcmc/log.30Mar18.gcmc.co2.g++.1 → examples/gcmc/log.27Nov18.gcmc.co2.g++.1
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@ -1,4 +1,4 @@
LAMMPS (30 Mar 2018)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# GCMC for CO2 molecular fluid, rigid/small/nvt dynamics
# Rigid CO2 TraPPE model
@ -46,7 +46,7 @@ Read molecule co2mol:
0 impropers with max type 0
create_atoms 0 box mol co2mol 464563 units box
Created 24 atoms
Time spent = 0.00241756 secs
Time spent = 0.00134993 secs
# rigid CO2 TraPPE model
@ -118,16 +118,16 @@ thermo 1000
run 20000
Ewald initialization ...
using 12-bit tables for long-range coulomb (../kspace.cpp:321)
using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
G vector (1/distance) = 0.164636
estimated absolute RMS force accuracy = 0.0332064
estimated relative force accuracy = 0.0001
KSpace vectors: actual max1d max3d = 16 2 62
kxmax kymax kzmax = 2 2 2
WARNING: Fix gcmc using full_energy option (../fix_gcmc.cpp:485)
WARNING: Fix gcmc using full_energy option (src/MC/fix_gcmc.cpp:487)
0 atoms in group FixGCMC:gcmc_exclusion_group:mygcmc
0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc
WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:472)
WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (src/neighbor.cpp:471)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
@ -143,54 +143,54 @@ Neighbor list info ...
Per MPI rank memory allocation (min/avg/max) = 15.62 | 15.62 | 15.62 Mbytes
Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO
0 364.27579 4238.8631 -9.6809388 13.391989 0.5846359 24 0 0 0 0 8 16
1000 330.05964 -376.0111 -13.936335 13.773831 0.65771539 27 0.21142067 0.21453147 0 0 9 18
2000 293.79769 -321.3209 -19.049256 13.720163 0.73079488 30 0.25170944 0.25426294 0 0 10 20
3000 348.9085 259.04079 -0.23347965 2.4267366 0.14615898 6 0.22016906 0.23200597 0 0 2 4
4000 360.54577 -329.12072 -16.584234 15.046059 0.65771539 27 0.19173099 0.19785362 0 0 9 18
5000 275.58628 -58.283006 -12.520856 11.500585 0.65771539 27 0.16490585 0.17329884 0 0 9 18
6000 338.59574 364.93514 -19.866569 17.494353 0.80387436 33 0.17971759 0.18331589 0 0 11 22
7000 286.11586 -1252.5069 -19.588667 13.361427 0.73079488 30 0.15729895 0.16220459 0 0 10 20
8000 454.86786 -642.89382 -20.818357 21.242037 0.73079488 30 0.15500235 0.15802382 0 0 10 20
9000 326.36695 -364.71382 -31.376162 18.48392 0.87695385 36 0.14203985 0.14510714 0 0 12 24
10000 348.46961 -387.75245 -21.068466 18.00451 0.80387436 33 0.14000907 0.14343389 0 0 11 22
11000 409.74257 -15.843895 -20.648252 21.170323 0.80387436 33 0.14689306 0.15117074 0 0 11 22
12000 523.93502 1003.0729 -6.0563102 14.055757 0.43847693 18 0.15337575 0.1580166 0 0 6 12
13000 278.14441 -717.1097 -2.3488496 4.6982087 0.29231795 12 0.15952356 0.16422306 0 0 4 8
14000 367.89375 1239.0841 -11.203323 13.524997 0.5846359 24 0.17002439 0.17460294 0 0 8 16
15000 197.05319 -471.14343 -9.3890758 6.2653668 0.51155641 21 0.17702612 0.18155802 0 0 7 14
16000 138.17147 -935.93437 -2.3846783 2.3338898 0.29231795 12 0.17884346 0.18268758 0 0 4 8
17000 245.61833 -166.1694 -5.0970057 5.3690384 0.36539744 15 0.18909252 0.19317817 0 0 5 10
18000 232.0142 -175.732 -14.320198 9.6822635 0.65771539 27 0.18977089 0.19280537 0 0 9 18
19000 362.01189 864.87258 -6.4515321 9.7117982 0.43847693 18 0.19207244 0.19488984 0 0 6 12
20000 441.19548 186.19779 -18.147268 20.603546 0.73079488 30 0.19713351 0.199073 0 0 10 20
Loop time of 16.4949 on 1 procs for 20000 steps with 30 atoms
1000 267.9799 -73.919548 -3.6735999 5.8578459 0.36539744 15 0.23663972 0.2494423 0 0 5 10
2000 409.06596 -98.033864 -6.7570039 10.974131 0.43847693 18 0.29379544 0.29816284 0 0 6 12
3000 279.3225 -836.47758 -26.434976 15.819539 0.87695385 36 0.23798567 0.24203908 0 0 12 24
4000 333.6181 606.63478 -30.35312 18.894592 0.87695385 36 0.19121778 0.19481508 0 0 12 24
5000 405.98741 -103.97582 -14.180277 16.942399 0.65771539 27 0.15272841 0.15982952 0 0 9 18
6000 283.5835 -240.01076 -6.7198093 7.607777 0.43847693 18 0.1606796 0.16536735 0 0 6 12
7000 142.00717 154.95914 -0.74192319 0.98769159 0.14615898 6 0.19501993 0.20103405 0 0 2 4
8000 376.67702 -118.12474 -10.774631 13.847899 0.5846359 24 0.20133396 0.20468352 0 0 8 16
9000 305.43166 -1095.8633 -10.388279 9.7112935 0.51155641 21 0.19445239 0.19869334 0 0 7 14
10000 244.08225 -179.31274 -12.974988 8.9732748 0.5846359 24 0.19098971 0.19586397 0 0 8 16
11000 305.03389 -568.94714 -21.745425 14.244887 0.73079488 30 0.18517522 0.18978828 0 0 10 20
12000 318.29735 767.76579 -37.184231 21.189508 1.0231128 42 0.17256426 0.17580267 0 0 14 28
13000 411.21707 433.01125 -4.5149215 8.9889065 0.36539744 15 0.16329385 0.16767604 0 0 5 10
14000 304.29535 148.28607 -2.3505844 6.6516754 0.36539744 15 0.17435868 0.17897674 0 0 5 10
15000 338.00555 2384.1424 -21.438264 17.463859 0.80387436 33 0.17237066 0.17634112 0 0 11 22
16000 613.56062 610.93867 -0.057364228 1.2192718 0.073079488 3 0.17128158 0.1758886 0 0 1 2
17000 432.63323 -980.52384 -15.79844 18.054365 0.65771539 27 0.17145651 0.17504846 0 0 9 18
18000 181.74572 -352.81765 -1.8617959 2.1669979 0.21923846 9 0.17292463 0.17654774 0 0 3 6
19000 208.55292 -248.38735 -4.2287767 4.5588154 0.36539744 15 0.18168324 0.18454331 0 0 5 10
20000 304.73317 -649.9896 -16.532405 12.716924 0.65771539 27 0.18085983 0.18345574 0 0 9 18
Loop time of 21.0434 on 1 procs for 20000 steps with 27 atoms
Performance: 104.760 ns/day, 0.229 hours/ns, 1212.498 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 82.116 ns/day, 0.292 hours/ns, 950.415 timesteps/s
98.5% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.8955 | 1.8955 | 1.8955 | 0.0 | 11.49
Bond | 0.026564 | 0.026564 | 0.026564 | 0.0 | 0.16
Kspace | 0.21215 | 0.21215 | 0.21215 | 0.0 | 1.29
Neigh | 0.088336 | 0.088336 | 0.088336 | 0.0 | 0.54
Comm | 0.19828 | 0.19828 | 0.19828 | 0.0 | 1.20
Output | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.01
Modify | 14.024 | 14.024 | 14.024 | 0.0 | 85.02
Other | | 0.0491 | | | 0.30
Pair | 2.2373 | 2.2373 | 2.2373 | 0.0 | 10.63
Bond | 0.022895 | 0.022895 | 0.022895 | 0.0 | 0.11
Kspace | 0.16756 | 0.16756 | 0.16756 | 0.0 | 0.80
Neigh | 0.11436 | 0.11436 | 0.11436 | 0.0 | 0.54
Comm | 0.26988 | 0.26988 | 0.26988 | 0.0 | 1.28
Output | 0.0014684 | 0.0014684 | 0.0014684 | 0.0 | 0.01
Modify | 18.193 | 18.193 | 18.193 | 0.0 | 86.45
Other | | 0.03692 | | | 0.18
Nlocal: 30 ave 30 max 30 min
Nlocal: 27 ave 27 max 27 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2094 ave 2094 max 2094 min
Nghost: 2081 ave 2081 max 2081 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7664 ave 7664 max 7664 min
Neighs: 6264 ave 6264 max 6264 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7664
Ave neighs/atom = 255.467
Total # of neighbors = 6264
Ave neighs/atom = 232
Ave special neighs/atom = 2
Neighbor list builds = 20076
Neighbor list builds = 20177
Dangerous builds = 0
Total wall time: 0:00:16
Total wall time: 0:00:21

168
examples/gcmc/log.30Mar18.gcmc.h2o.g++.1 → examples/gcmc/log.27Nov18.gcmc.h2o.g++.1
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@ -1,4 +1,4 @@
LAMMPS (30 Mar 2018)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# fix gcmc example with fix shake
@ -43,7 +43,7 @@ Read molecule h2omol:
0 impropers with max type 0
create_atoms 0 box mol h2omol 464563 units box
Created 24 atoms
Time spent = 0.00204968 secs
Time spent = 0.00128841 secs
# rigid SPC/E water model
@ -69,9 +69,9 @@ velocity all create 338.0 54654
timestep 1.0
minimize 0.0 0.0 100 1000
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168)
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
Ewald initialization ...
using 12-bit tables for long-range coulomb (../kspace.cpp:321)
using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
G vector (1/distance) = 0.170448
estimated absolute RMS force accuracy = 0.0332064
estimated relative force accuracy = 0.0001
@ -92,41 +92,41 @@ Neighbor list info ...
Per MPI rank memory allocation (min/avg/max) = 11.88 | 11.88 | 11.88 Mbytes
Step Temp E_pair E_mol TotEng Press
0 338 -4.1890564 9.2628112e-06 18.98377 739.06991
100 338 -30.182886 0.85607237 -6.1539961 -2535.3207
Loop time of 0.0512006 on 1 procs for 100 steps with 24 atoms
100 338 -36.122455 0.67828405 -12.271354 573.22675
Loop time of 0.0461962 on 1 procs for 100 steps with 24 atoms
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
98.3% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-4.18904713252 -28.9258064504 -29.3268133965
Force two-norm initial, final = 18.0027 42.4511
Force max component initial, final = 5.8993 16.0523
Final line search alpha, max atom move = 0.00353207 0.056698
Iterations, force evaluations = 100 238
-4.18904713252 -34.586018764 -35.4441713339
Force two-norm initial, final = 18.0027 42.115
Force max component initial, final = 5.8993 15.4907
Final line search alpha, max atom move = 0.00127226 0.0197082
Iterations, force evaluations = 100 239
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.04303 | 0.04303 | 0.04303 | 0.0 | 84.04
Bond | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.92
Kspace | 0.0029728 | 0.0029728 | 0.0029728 | 0.0 | 5.81
Neigh | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.90
Comm | 0.003406 | 0.003406 | 0.003406 | 0.0 | 6.65
Output | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.04
Pair | 0.038526 | 0.038526 | 0.038526 | 0.0 | 83.40
Bond | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.68
Kspace | 0.0019636 | 0.0019636 | 0.0019636 | 0.0 | 4.25
Neigh | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 1.20
Comm | 0.0040288 | 0.0040288 | 0.0040288 | 0.0 | 8.72
Output | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.03
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.0008392 | | | 1.64
Other | | 0.0007958 | | | 1.72
Nlocal: 24 ave 24 max 24 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2047 ave 2047 max 2047 min
Nghost: 2011 ave 2011 max 2011 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 4936 ave 4936 max 4936 min
Neighs: 4921 ave 4921 max 4921 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 4936
Ave neighs/atom = 205.667
Total # of neighbors = 4921
Ave neighs/atom = 205.042
Ave special neighs/atom = 2
Neighbor list builds = 2
Dangerous builds = 0
@ -150,7 +150,7 @@ compute_modify mynvt_temp dynamic/dof yes
run 1000
Ewald initialization ...
using 12-bit tables for long-range coulomb (../kspace.cpp:321)
using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
G vector (1/distance) = 0.170448
estimated absolute RMS force accuracy = 0.0332064
estimated relative force accuracy = 0.0001
@ -158,36 +158,36 @@ Ewald initialization ...
kxmax kymax kzmax = 2 2 2
Per MPI rank memory allocation (min/avg/max) = 11.63 | 11.63 | 11.63 Mbytes
Step Temp E_pair E_mol TotEng Press
0 518.26667 -30.182886 0 -7.0100684 993.1985
1000 326.9865 -62.258443 0 -47.638173 -5.3439918
Loop time of 0.139436 on 1 procs for 1000 steps with 24 atoms
0 518.26667 -36.122455 0 -12.949638 703.43827
1000 260.39219 -55.141232 0 -43.498537 -1698.672
Loop time of 0.140376 on 1 procs for 1000 steps with 24 atoms
Performance: 619.641 ns/day, 0.039 hours/ns, 7171.773 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 615.489 ns/day, 0.039 hours/ns, 7123.720 timesteps/s
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.10588 | 0.10588 | 0.10588 | 0.0 | 75.94
Bond | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.11
Kspace | 0.011144 | 0.011144 | 0.011144 | 0.0 | 7.99
Neigh | 0.00459 | 0.00459 | 0.00459 | 0.0 | 3.29
Comm | 0.011396 | 0.011396 | 0.011396 | 0.0 | 8.17
Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01
Modify | 0.0043328 | 0.0043328 | 0.0043328 | 0.0 | 3.11
Other | | 0.001914 | | | 1.37
Pair | 0.10434 | 0.10434 | 0.10434 | 0.0 | 74.33
Bond | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.09
Kspace | 0.008199 | 0.008199 | 0.008199 | 0.0 | 5.84
Neigh | 0.0061581 | 0.0061581 | 0.0061581 | 0.0 | 4.39
Comm | 0.015352 | 0.015352 | 0.015352 | 0.0 | 10.94
Output | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.01
Modify | 0.004544 | 0.004544 | 0.004544 | 0.0 | 3.24
Other | | 0.001639 | | | 1.17
Nlocal: 24 ave 24 max 24 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1660 ave 1660 max 1660 min
Nghost: 1776 ave 1776 max 1776 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 5112 ave 5112 max 5112 min
Neighs: 5073 ave 5073 max 5073 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 5112
Ave neighs/atom = 213
Total # of neighbors = 5073
Ave neighs/atom = 211.375
Ave special neighs/atom = 2
Neighbor list builds = 25
Neighbor list builds = 27
Dangerous builds = 0
reset_timestep 0
@ -224,67 +224,67 @@ thermo 1000
run 20000
Ewald initialization ...
using 12-bit tables for long-range coulomb (../kspace.cpp:321)
using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
G vector (1/distance) = 0.170448
estimated absolute RMS force accuracy = 0.0332064
estimated relative force accuracy = 0.0001
KSpace vectors: actual max1d max3d = 16 2 62
kxmax kymax kzmax = 2 2 2
WARNING: Fix gcmc using full_energy option (../fix_gcmc.cpp:485)
WARNING: Fix gcmc using full_energy option (src/MC/fix_gcmc.cpp:487)
0 atoms in group FixGCMC:gcmc_exclusion_group:mygcmc
0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc
WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:472)
WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (src/neighbor.cpp:471)
Per MPI rank memory allocation (min/avg/max) = 11.63 | 11.63 | 11.63 Mbytes
Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc v_nO v_nH
0 326.9865 -4.3508819 -62.258443 14.62027 0.23910963 24 0 0 0 0 8 16
1000 354.423 -3760.1354 -235.34169 51.766914 0.74721761 75 0.046175467 0.011949811 0 0 25 50
2000 335.19661 -3018.659 -270.44089 52.955344 0.80699501 81 0.026473882 0.0068755525 0 0 27 54
3000 333.47175 2657.2052 -336.48359 64.611037 0.98632724 99 0.022634978 0.0060076096 0 0 33 66
4000 321.48504 2055.4786 -345.06113 62.288579 0.98632724 99 0.016897769 0.0045269353 0 0 33 66
5000 333.45735 1918.5375 -368.5463 66.596193 1.0162159 102 0.013784412 0.0036569014 0 0 34 68
6000 301.90666 -698.74074 -371.32122 60.295069 1.0162159 102 0.01160439 0.0030159847 0 0 34 68
7000 336.42505 1537.9483 -378.51731 69.194524 1.0461046 105 0.010174953 0.0025995783 0 0 35 70
8000 338.95331 -1032.1084 -390.7067 69.714524 1.0461046 105 0.0089594585 0.002260114 0 0 35 70
9000 311.44605 -1494.7788 -383.9272 64.056945 1.0461046 105 0.007938083 0.0020156323 0 0 35 70
10000 330.70877 2082.4597 -366.57249 68.018822 1.0461046 105 0.0071412985 0.0018148454 0 0 35 70
11000 286.34718 2238.3752 -370.91119 60.601806 1.0759934 108 0.0066641451 0.0016519521 0 0 36 72
12000 371.02522 3048.7157 -398.51333 78.522854 1.0759934 108 0.0061145907 0.0015128339 0 0 36 72
13000 392.87611 4486.1134 -387.07077 83.147323 1.0759934 108 0.0056427384 0.0013968431 0 0 36 72
14000 332.80747 3586.2698 -406.12151 70.434545 1.0759934 108 0.0052496417 0.0012945729 0 0 36 72
15000 325.61844 4198.3864 -387.5733 68.913077 1.0759934 108 0.0048934679 0.0012098238 0 0 36 72
16000 254.10285 1560.976 -409.98615 55.292559 1.1058821 111 0.0047204383 0.0011320612 0 0 37 74
17000 367.46414 2750.8283 -412.22037 79.959878 1.1058821 111 0.0044407568 0.0010659592 0 0 37 74
18000 407.74215 2308.5027 -408.73046 88.724338 1.1058821 111 0.0042016342 0.0010049017 0 0 37 74
19000 341.53799 5777.9814 -407.00637 74.31837 1.1058821 111 0.0039877848 0.00095025921 0 0 37 74
20000 395.75303 3159.4677 -403.82798 86.115516 1.1058821 111 0.0037874635 0.00090297077 0 0 37 74
Loop time of 231.351 on 1 procs for 20000 steps with 111 atoms
0 260.39219 -1699.3643 -55.141232 11.642695 0.23910963 24 0 0 0 0 8 16
1000 340.44409 -2560.1501 -280.70157 53.784356 0.80699501 81 0.054205983 0.015933081 0 0 27 54
2000 302.57602 592.41718 -310.37771 53.213377 0.89666113 90 0.030546787 0.0078577743 0 0 30 60
3000 270.18045 -817.18659 -346.75773 50.737466 0.95643854 96 0.021969243 0.0060076096 0 0 32 64
4000 334.17192 1153.3017 -335.25519 62.75449 0.95643854 96 0.016400775 0.0045269353 0 0 32 64
5000 360.36872 -647.99689 -336.2928 67.674015 0.95643854 96 0.012996731 0.0036569014 0 0 32 64
6000 282.37822 -986.51765 -341.91848 53.028098 0.95643854 96 0.010941282 0.0030159847 0 0 32 64
7000 363.01448 2952.0391 -358.72963 70.335018 0.98632724 99 0.0098923151 0.0028884203 0 0 33 66
8000 331.70391 323.34886 -382.04165 68.223498 1.0461046 105 0.0092083323 0.0025112378 0 0 35 70
9000 337.2032 -3637.5257 -390.66472 69.35457 1.0461046 105 0.0081585853 0.0022395915 0 0 35 70
10000 373.67063 3081.3271 -380.5107 76.855041 1.0461046 105 0.0073396679 0.0020164949 0 0 35 70
11000 336.64665 5535.9451 -405.21548 71.247059 1.0759934 108 0.0068442571 0.0018355023 0 0 36 72
12000 306.51164 1448.1757 -410.3655 64.869362 1.0759934 108 0.0062798499 0.0016809265 0 0 36 72
13000 319.03497 177.44405 -406.17113 67.519768 1.0759934 108 0.0057952448 0.0015520479 0 0 36 72
14000 309.89701 -1022.6798 -384.20239 65.585833 1.0759934 108 0.005391524 0.0014384143 0 0 36 72
15000 398.91559 2058.9251 -404.32604 84.425503 1.0759934 108 0.0050257238 0.0013442486 0 0 36 72
16000 318.98778 873.46142 -392.13338 67.50978 1.0759934 108 0.0047204383 0.0012578458 0 0 36 72
17000 333.16025 2347.0215 -387.73943 70.509206 1.0759934 108 0.0044407568 0.0011843991 0 0 36 72
18000 353.23789 -2305.787 -382.1633 74.758389 1.0759934 108 0.0042016342 0.0011165574 0 0 36 72
19000 322.70939 5619.9631 -381.81328 68.297412 1.0759934 108 0.0039877848 0.0010558436 0 0 36 72
20000 371.07261 3916.1113 -389.76357 78.532884 1.0759934 108 0.0037874635 0.0010033009 0 0 36 72
Loop time of 242.59 on 1 procs for 20000 steps with 108 atoms
Performance: 7.469 ns/day, 3.213 hours/ns, 86.449 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 7.123 ns/day, 3.369 hours/ns, 82.444 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 | 39.09 | 39.09 | 39.09 | 0.0 | 16.90
Bond | 0.092728 | 0.092728 | 0.092728 | 0.0 | 0.04
Kspace | 0.87751 | 0.87751 | 0.87751 | 0.0 | 0.38
Neigh | 3.9658 | 3.9658 | 3.9658 | 0.0 | 1.71
Comm | 1.0608 | 1.0608 | 1.0608 | 0.0 | 0.46
Output | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.00
Modify | 186.07 | 186.07 | 186.07 | 0.0 | 80.43
Other | | 0.1892 | | | 0.08
Pair | 38.279 | 38.279 | 38.279 | 0.0 | 15.78
Bond | 0.055672 | 0.055672 | 0.055672 | 0.0 | 0.02
Kspace | 0.60623 | 0.60623 | 0.60623 | 0.0 | 0.25
Neigh | 4.4189 | 4.4189 | 4.4189 | 0.0 | 1.82
Comm | 1.2719 | 1.2719 | 1.2719 | 0.0 | 0.52
Output | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.00
Modify | 197.85 | 197.85 | 197.85 | 0.0 | 81.56
Other | | 0.1098 | | | 0.05
Nlocal: 111 ave 111 max 111 min
Nlocal: 108 ave 108 max 108 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8070 ave 8070 max 8070 min
Nghost: 8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 105469 ave 105469 max 105469 min
Neighs: 100006 ave 100006 max 100006 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 105469
Ave neighs/atom = 950.171
Total # of neighbors = 100006
Ave neighs/atom = 925.981
Ave special neighs/atom = 2
Neighbor list builds = 20910
Neighbor list builds = 20903
Dangerous builds = 0
Total wall time: 0:03:51
Total wall time: 0:04:02

22
examples/gcmc/log.30Mar18.gcmc.lj.g++.1 → examples/gcmc/log.27Nov18.gcmc.lj.g++.1
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@ -1,4 +1,4 @@
LAMMPS (30 Mar 2018)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# GCMC for LJ simple fluid, no dynamics
# T = 2.0
@ -112,20 +112,20 @@ Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v
8000 2.2135488 2.0878792 -3.0471089 3.2707661 0.536 67 0.067926473 0.067738312 0.1135594 0.52736 1.4348314 0.034380623 62.43
9000 1.8904287 0.52639383 -3.3548657 2.7920177 0.52 65 0.06818197 0.068003094 0.11356319 0.53072 1.4528143 0.021683615 63.23
10000 2.2353281 0.73275312 -3.2197702 3.3006016 0.512 64 0.068465059 0.068208485 0.11414748 0.52712 1.4143492 0.03497858 62.44
Loop time of 21.2409 on 1 procs for 10000 steps with 64 atoms
Loop time of 27.8547 on 1 procs for 10000 steps with 64 atoms
Performance: 203381.368 tau/day, 470.790 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 155090.656 tau/day, 359.006 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.45931 | 0.45931 | 0.45931 | 0.0 | 2.16
Neigh | 1.1637 | 1.1637 | 1.1637 | 0.0 | 5.48
Comm | 0.17294 | 0.17294 | 0.17294 | 0.0 | 0.81
Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00
Modify | 19.416 | 19.416 | 19.416 | 0.0 | 91.41
Other | | 0.02919 | | | 0.14
Pair | 0.43892 | 0.43892 | 0.43892 | 0.0 | 1.58
Neigh | 1.278 | 1.278 | 1.278 | 0.0 | 4.59
Comm | 0.24105 | 0.24105 | 0.24105 | 0.0 | 0.87
Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00
Modify | 25.88 | 25.88 | 25.88 | 0.0 | 92.91
Other | | 0.01693 | | | 0.06
Nlocal: 64 ave 64 max 64 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -138,4 +138,4 @@ Total # of neighbors = 2423
Ave neighs/atom = 37.8594
Neighbor list builds = 10000
Dangerous builds = 0
Total wall time: 0:00:21
Total wall time: 0:00:27

22
examples/gcmc/log.30Mar18.gcmc.lj.g++.4 → examples/gcmc/log.27Nov18.gcmc.lj.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (30 Mar 2018)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# GCMC for LJ simple fluid, no dynamics
# T = 2.0
@ -112,20 +112,20 @@ Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v
8000 1.947817 0.74570466 -3.0935809 2.8753489 0.504 63 0.068034071 0.067855883 0.11217045 0.53304 1.4924302 0.012298733 63.45
9000 1.8942389 1.3367401 -2.8925016 2.7962574 0.504 63 0.068117479 0.067943081 0.11236152 0.536 1.4091106 0.0011494886 63.73
10000 2.2092799 0.95517153 -2.9117781 3.2586879 0.48 60 0.068264792 0.068016591 0.11310789 0.52272 1.4774174 0.051284873 62.04
Loop time of 29.2417 on 4 procs for 10000 steps with 60 atoms
Loop time of 26.0069 on 4 procs for 10000 steps with 60 atoms
Performance: 147733.999 tau/day, 341.977 timesteps/s
96.3% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 166109.741 tau/day, 384.513 timesteps/s
95.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.11648 | 0.1221 | 0.13001 | 1.5 | 0.42
Neigh | 0.34452 | 0.35618 | 0.36328 | 1.2 | 1.22
Comm | 0.63561 | 0.65617 | 0.67542 | 1.8 | 2.24
Output | 0.00056601 | 0.00069755 | 0.00074744 | 0.0 | 0.00
Modify | 28.069 | 28.076 | 28.082 | 0.1 | 96.01
Other | | 0.03094 | | | 0.11
Pair | 0.10309 | 0.115 | 0.1225 | 2.2 | 0.44
Neigh | 0.3907 | 0.40447 | 0.41957 | 1.7 | 1.56
Comm | 0.44236 | 0.46678 | 0.49472 | 2.8 | 1.79
Output | 0.0011411 | 0.0062903 | 0.0080109 | 3.7 | 0.02
Modify | 25 | 25.002 | 25.005 | 0.0 | 96.14
Other | | 0.01231 | | | 0.05
Nlocal: 15 ave 16 max 14 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -138,4 +138,4 @@ Total # of neighbors = 2116
Ave neighs/atom = 35.2667
Neighbor list builds = 10000
Dangerous builds = 0
Total wall time: 0:00:29
Total wall time: 0:00:26

131
examples/gcmc/log.30Mar18.gcmc.co2.g++.4
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@ -1,131 +0,0 @@
LAMMPS (30 Mar 2018)
using 1 OpenMP thread(s) per MPI task
# GCMC for CO2 molecular fluid, rigid/small/nvt dynamics
# Rigid CO2 TraPPE model
# [Potoff and J.I. Siepmann, Vapor-liquid equilibria of
# mixtures containing alkanes, carbon dioxide and
# nitrogen AIChE J., 47,1676-1682 (2001)].
# variables available on command line
variable mu index -8.1
variable disp index 0.5
variable temp index 338.0
variable lbox index 10.0
variable spacing index 5.0
# global model settings
units real
atom_style full
boundary p p p
pair_style lj/cut/coul/long 14
pair_modify mix arithmetic tail yes
kspace_style ewald 0.0001
bond_style harmonic
angle_style harmonic
# box, start molecules on simple cubic lattice
lattice sc ${spacing}
lattice sc 5.0
Lattice spacing in x,y,z = 5 5 5
region box block 0 ${lbox} 0 ${lbox} 0 ${lbox} units box
region box block 0 10.0 0 ${lbox} 0 ${lbox} units box
region box block 0 10.0 0 10.0 0 ${lbox} units box
region box block 0 10.0 0 10.0 0 10.0 units box
create_box 2 box bond/types 1 angle/types 1 extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2
Created orthogonal box = (0 0 0) to (10 10 10)
1 by 2 by 2 MPI processor grid
molecule co2mol CO2.txt
Read molecule co2mol:
3 atoms with max type 2
2 bonds with max type 1
1 angles with max type 1
0 dihedrals with max type 0
0 impropers with max type 0
create_atoms 0 box mol co2mol 464563 units box
Created 24 atoms
Time spent = 0.00257635 secs
# rigid CO2 TraPPE model
pair_coeff 1 1 0.053649 2.8
pair_coeff 2 2 0.156973 3.05
bond_coeff 1 0 1.16
angle_coeff 1 0 180
# masses
mass 1 12.0107
mass 2 15.9994
# MD settings
group co2 type 1 2
24 atoms in group co2
neighbor 2.0 bin
neigh_modify every 1 delay 10 check yes
velocity all create ${temp} 54654
velocity all create 338.0 54654
timestep 1.0
# rigid constraints with thermostat
fix myrigidnvt co2 rigid/nvt/small molecule temp ${temp} ${temp} 100 mol co2mol
fix myrigidnvt co2 rigid/nvt/small molecule temp 338.0 ${temp} 100 mol co2mol
fix myrigidnvt co2 rigid/nvt/small molecule temp 338.0 338.0 100 mol co2mol
8 rigid bodies with 24 atoms
1.16 = max distance from body owner to body atom
# dynamically update fix rigid/nvt/small temperature ndof
fix_modify myrigidnvt dynamic/dof yes
# gcmc
variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans)
fix mygcmc co2 gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
fix mygcmc co2 gcmc 100 100 0 0 54341 338.0 ${mu} ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
fix mygcmc co2 gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
fix mygcmc co2 gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
fix mygcmc co2 gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert 1.66666666666667 group co2 rigid myrigidnvt
# atom counts
variable carbon atom "type==1"
variable oxygen atom "type==2"
group carbon dynamic co2 var carbon
dynamic group carbon defined
group oxygen dynamic co2 var oxygen
dynamic group oxygen defined
variable nC equal count(carbon)
variable nO equal count(oxygen)
# output
variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1)
variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1)
variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1)
variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1)
# dynamically update default temperature ndof
compute_modify thermo_temp dynamic/dof yes
thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO
thermo 1000
# run
run 20000
Ewald initialization ...
using 12-bit tables for long-range coulomb (../kspace.cpp:321)
G vector (1/distance) = 0.164636
estimated absolute RMS force accuracy = 0.0332064
estimated relative force accuracy = 0.0001
KSpace vectors: actual max1d max3d = 16 2 62
kxmax kymax kzmax = 2 2 2
WARNING: Fix gcmc using full_energy option (../fix_gcmc.cpp:485)
0 atoms in group FixGCMC:gcmc_exclusion_group:mygcmc
0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc
ERROR: fix gcmc does currently not support full_energy option with molecules on more than 1 MPI process. (../fix_gcmc.cpp:721)
Last command: run 20000

237
examples/gcmc/log.30Mar18.gcmc.h2o.g++.4
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@ -1,237 +0,0 @@
LAMMPS (30 Mar 2018)
using 1 OpenMP thread(s) per MPI task
# fix gcmc example with fix shake
# variables available on command line
variable mu index -8.1
variable disp index 0.5
variable temp index 338.0
variable lbox index 10.0
variable spacing index 5.0
# global model settings
units real
atom_style full
boundary p p p
pair_style lj/cut/coul/long 14
pair_modify mix arithmetic tail yes
kspace_style ewald 0.0001
bond_style harmonic
angle_style harmonic
# box, start molecules on simple cubic lattice
lattice sc ${spacing}
lattice sc 5.0
Lattice spacing in x,y,z = 5 5 5
region box block 0 ${lbox} 0 ${lbox} 0 ${lbox} units box
region box block 0 10.0 0 ${lbox} 0 ${lbox} units box
region box block 0 10.0 0 10.0 0 ${lbox} units box
region box block 0 10.0 0 10.0 0 10.0 units box
create_box 2 box bond/types 1 angle/types 1 extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2
Created orthogonal box = (0 0 0) to (10 10 10)
1 by 2 by 2 MPI processor grid
molecule h2omol H2O.txt
Read molecule h2omol:
3 atoms with max type 2
2 bonds with max type 1
1 angles with max type 1
0 dihedrals with max type 0
0 impropers with max type 0
create_atoms 0 box mol h2omol 464563 units box
Created 24 atoms
Time spent = 0.00285625 secs
# rigid SPC/E water model
pair_coeff 1 1 0.15535 3.166
pair_coeff * 2 0.0000 0.0000
bond_coeff 1 1000 1.0
angle_coeff 1 100 109.47
# masses
mass 1 15.9994
mass 2 1.0
# MD settings
group h2o type 1 2
24 atoms in group h2o
neighbor 2.0 bin
neigh_modify every 1 delay 1 check yes
velocity all create ${temp} 54654
velocity all create 338.0 54654
timestep 1.0
minimize 0.0 0.0 100 1000
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168)
Ewald initialization ...
using 12-bit tables for long-range coulomb (../kspace.cpp:321)
G vector (1/distance) = 0.170448
estimated absolute RMS force accuracy = 0.0332064
estimated relative force accuracy = 0.0001
KSpace vectors: actual max1d max3d = 16 2 62
kxmax kymax kzmax = 2 2 2
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 16
ghost atom cutoff = 16
binsize = 8, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut/coul/long, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.85 | 11.85 | 11.85 Mbytes
Step Temp E_pair E_mol TotEng Press
0 338 -4.9610706 9.2628112e-06 18.211756 730.90791
100 338 -15.742442 0.14954269 7.579918 -637.49568
Loop time of 0.0695416 on 4 procs for 100 steps with 24 atoms
94.4% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-4.96106135393 -15.5388622715 -15.592899346
Force two-norm initial, final = 15.474 18.1478
Force max component initial, final = 5.80042 7.56514
Final line search alpha, max atom move = 0.00151131 0.0114333
Iterations, force evaluations = 100 328
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0093951 | 0.017625 | 0.028943 | 5.3 | 25.34
Bond | 0.00035357 | 0.00042325 | 0.00055075 | 0.0 | 0.61
Kspace | 0.00664 | 0.019695 | 0.029924 | 6.1 | 28.32
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.022505 | 0.02509 | 0.027851 | 1.3 | 36.08
Output | 3.3855e-05 | 3.5942e-05 | 4.1485e-05 | 0.0 | 0.05
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.006672 | | | 9.59
Nlocal: 6 ave 8 max 3 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Nghost: 1722 ave 1725 max 1720 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 1256.75 ave 2101 max 667 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Total # of neighbors = 5027
Ave neighs/atom = 209.458
Ave special neighs/atom = 2
Neighbor list builds = 0
Dangerous builds = 0
reset_timestep 0
# rigid constraints with thermostat
fix mynvt h2o nvt temp ${temp} ${temp} 100
fix mynvt h2o nvt temp 338.0 ${temp} 100
fix mynvt h2o nvt temp 338.0 338.0 100
fix wshake h2o shake 0.0001 50 0 b 1 a 1 mol h2omol
0 = # of size 2 clusters
0 = # of size 3 clusters
0 = # of size 4 clusters
8 = # of frozen angles
# important to make temperature dofs dynamic
compute_modify thermo_temp dynamic/dof yes
compute_modify mynvt_temp dynamic/dof yes
run 1000
Ewald initialization ...
using 12-bit tables for long-range coulomb (../kspace.cpp:321)
G vector (1/distance) = 0.170448
estimated absolute RMS force accuracy = 0.0332064
estimated relative force accuracy = 0.0001
KSpace vectors: actual max1d max3d = 16 2 62
kxmax kymax kzmax = 2 2 2
Per MPI rank memory allocation (min/avg/max) = 11.6 | 11.6 | 11.6 Mbytes
Step Temp E_pair E_mol TotEng Press
0 518.26667 -15.742442 0 7.4303753 -613.0781
1000 369.81793 -54.202682 0 -37.667327 294.98832
Loop time of 0.191619 on 4 procs for 1000 steps with 24 atoms
Performance: 450.894 ns/day, 0.053 hours/ns, 5218.680 timesteps/s
96.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.015873 | 0.028989 | 0.040172 | 5.3 | 15.13
Bond | 0.00024271 | 0.00027657 | 0.00034404 | 0.0 | 0.14
Kspace | 0.022896 | 0.034492 | 0.047924 | 5.1 | 18.00
Neigh | 0.0025764 | 0.0025961 | 0.0026152 | 0.0 | 1.35
Comm | 0.068467 | 0.070095 | 0.071535 | 0.4 | 36.58
Output | 4.8161e-05 | 5.0783e-05 | 5.7936e-05 | 0.0 | 0.03
Modify | 0.049141 | 0.049894 | 0.05072 | 0.3 | 26.04
Other | | 0.005226 | | | 2.73
Nlocal: 6 ave 8 max 3 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Nghost: 1331.5 ave 1369 max 1290 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Neighs: 1259.75 ave 1642 max 428 min
Histogram: 1 0 0 0 0 0 0 1 0 2
Total # of neighbors = 5039
Ave neighs/atom = 209.958
Ave special neighs/atom = 2
Neighbor list builds = 27
Dangerous builds = 0
reset_timestep 0
# gcmc
variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans)
fix mygcmc h2o gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol h2omol tfac_insert ${tfac} group h2o shake wshake
fix mygcmc h2o gcmc 100 100 0 0 54341 338.0 ${mu} ${disp} mol h2omol tfac_insert ${tfac} group h2o shake wshake
fix mygcmc h2o gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol h2omol tfac_insert ${tfac} group h2o shake wshake
fix mygcmc h2o gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert ${tfac} group h2o shake wshake
fix mygcmc h2o gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert 1.66666666666667 group h2o shake wshake
# atom counts
variable oxygen atom "type==1"
variable hydrogen atom "type==2"
group oxygen dynamic all var oxygen
dynamic group oxygen defined
group hydrogen dynamic all var hydrogen
dynamic group hydrogen defined
variable nO equal count(oxygen)
variable nH equal count(hydrogen)
# output
variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1)
variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1)
variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1)
variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1)
thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nO v_nH
thermo 1000
# run
run 20000
Ewald initialization ...
using 12-bit tables for long-range coulomb (../kspace.cpp:321)
G vector (1/distance) = 0.170448
estimated absolute RMS force accuracy = 0.0332064
estimated relative force accuracy = 0.0001
KSpace vectors: actual max1d max3d = 16 2 62
kxmax kymax kzmax = 2 2 2
WARNING: Fix gcmc using full_energy option (../fix_gcmc.cpp:485)
0 atoms in group FixGCMC:gcmc_exclusion_group:mygcmc
0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc
ERROR: fix gcmc does currently not support full_energy option with molecules on more than 1 MPI process. (../fix_gcmc.cpp:721)
Last command: run 20000