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Updated log file contents with species counts

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This commit is contained in:
Aidan Thompson
2023-04-18 14:03:04 -06:00
parent e506dd738b
commit 5547492d34
2 changed files with 66 additions and 60 deletions
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63
examples/mc/log.23Mar23.gcmc.lj.g++.1
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@ -1,4 +1,5 @@
LAMMPS (27 Nov 2018)
LAMMPS (8 Feb 2023)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# GCMC for LJ simple fluid, no dynamics
# T = 2.0
@ -87,8 +88,10 @@ thermo 1000
# run
run 10000
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 3.3
ghost atom cutoff = 3.3
@ -97,45 +100,45 @@ Neighbor list info ...
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 0.433 | 0.433 | 0.433 Mbytes
Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av
0 0 0 0 -0 0 0 0 0 0 0 0 0 0
1000 2.0603874 2.9024736 -3.2576986 3.0482443 0.584 73 0.069266074 0.066959582 0.11158434 0.53624 1.3978532 0.0014407586 64.19
2000 2.1586837 1.5581387 -2.8420766 3.1857993 0.496 62 0.068487803 0.067570935 0.1126652 0.53128 1.3713694 0.020274019 63.41
3000 2.4664064 0.65471138 -3.3428236 3.6435549 0.528 66 0.068182273 0.067547792 0.11226502 0.53472 1.3892234 0.0070204504 63.68
4000 1.8880496 1.4802782 -2.7846019 2.785647 0.488 61 0.068250075 0.067843541 0.11299989 0.52744 1.299496 0.033918563 63.1
5000 2.0578649 1.3204331 -3.5571862 3.0433213 0.568 71 0.067858571 0.067732262 0.11271981 0.5364 1.4237505 0.00065741209 64
6000 2.3627973 0.97064566 -3.1107668 3.4879388 0.504 63 0.067846204 0.06757018 0.11272207 0.5332 1.3945131 0.014216594 63.7
7000 1.6629817 0.98138972 -2.7780297 2.4514644 0.464 58 0.067451389 0.067269791 0.11263692 0.53688 1.4207486 -0.0012887793 63.82
8000 2.2135488 2.0878792 -3.0471089 3.2707661 0.536 67 0.067926473 0.067738312 0.1135594 0.52736 1.4348314 0.034380623 62.43
9000 1.8904287 0.52639383 -3.3548657 2.7920177 0.52 65 0.06818197 0.068003094 0.11356319 0.53072 1.4528143 0.021683615 63.23
10000 2.2353281 0.73275312 -3.2197702 3.3006016 0.512 64 0.068465059 0.068208485 0.11414748 0.52712 1.4143492 0.03497858 62.44
Loop time of 27.8547 on 1 procs for 10000 steps with 64 atoms
Per MPI rank memory allocation (min/avg/max) = 0.4341 | 0.4341 | 0.4341 Mbytes
Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av
0 0 0 0 -0 0 0 0 0 0 0 0 0 0
1000 2.0603874 2.9024736 -3.2576986 3.0482443 0.584 73 0.069266074 0.066959582 0.11158434 0.53624 1.3978532 0.0014407586 67.03
2000 2.1586837 1.5581387 -2.8420766 3.1857993 0.496 62 0.068487803 0.067570935 0.1126652 0.53128 1.3713694 0.020274019 66.41
3000 2.4664064 0.65471138 -3.3428236 3.6435549 0.528 66 0.068182273 0.067547792 0.11226502 0.53472 1.3892234 0.0070204504 66.84
4000 1.8880496 1.4802782 -2.7846019 2.785647 0.488 61 0.068250075 0.067843541 0.11299989 0.52744 1.299496 0.033918563 65.93
5000 2.0578649 1.3204331 -3.5571862 3.0433213 0.568 71 0.067858571 0.067732262 0.11271981 0.5364 1.4237505 0.00065741209 67.05
6000 2.3627973 0.97064566 -3.1107668 3.4879388 0.504 63 0.067846204 0.06757018 0.11272207 0.5332 1.3945131 0.014216594 66.65
7000 1.6629817 0.98138972 -2.7780297 2.4514644 0.464 58 0.067451389 0.067269791 0.11263692 0.53688 1.4207486 -0.0012887793 67.11
8000 2.2135488 2.0878792 -3.0471089 3.2707661 0.536 67 0.067926473 0.067738312 0.1135594 0.52736 1.4348314 0.034380623 65.92
9000 1.8904287 0.52639383 -3.3548657 2.7920177 0.52 65 0.06818197 0.068003094 0.11356319 0.53072 1.4528143 0.021683615 66.34
10000 2.2353281 0.73275312 -3.2197702 3.3006016 0.512 64 0.068465059 0.068208485 0.11414748 0.52712 1.4143492 0.03497858 65.89
Loop time of 12.3703 on 1 procs for 10000 steps with 64 atoms
Performance: 155090.656 tau/day, 359.006 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 349224.803 tau/day, 808.391 timesteps/s, 51.737 katom-step/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.43892 | 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
Pair | 0.28 | 0.28 | 0.28 | 0.0 | 2.26
Neigh | 0.76133 | 0.76133 | 0.76133 | 0.0 | 6.15
Comm | 0.073181 | 0.073181 | 0.073181 | 0.0 | 0.59
Output | 0.00031081 | 0.00031081 | 0.00031081 | 0.0 | 0.00
Modify | 11.24 | 11.24 | 11.24 | 0.0 | 90.87
Other | | 0.01498 | | | 0.12
Nlocal: 64 ave 64 max 64 min
Nlocal: 64 ave 64 max 64 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 714 ave 714 max 714 min
Nghost: 714 ave 714 max 714 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2423 ave 2423 max 2423 min
Neighs: 2423 ave 2423 max 2423 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2423
Ave neighs/atom = 37.8594
Ave neighs/atom = 37.859375
Neighbor list builds = 10000
Dangerous builds = 0
Total wall time: 0:00:27
Total wall time: 0:00:12

63
examples/mc/log.23Mar23.gcmc.lj.g++.4
View File

@ -1,4 +1,5 @@
LAMMPS (27 Nov 2018)
LAMMPS (8 Feb 2023)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# GCMC for LJ simple fluid, no dynamics
# T = 2.0
@ -87,8 +88,10 @@ thermo 1000
# run
run 10000
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 3.3
ghost atom cutoff = 3.3
@ -97,45 +100,45 @@ Neighbor list info ...
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 0.4477 | 0.4477 | 0.4477 Mbytes
Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av
0 0 0 0 -0 0 0 0 0 0 0 0 0 0
1000 2.4378552 1.9014939 -3.23439 3.6030066 0.544 68 0.073050445 0.070796636 0.11934255 0.52552 1.3006333 0.04152087 62.56
2000 1.9339159 1.0360287 -3.5001391 2.8594327 0.56 70 0.069588893 0.068587488 0.11319584 0.542 1.4012888 -0.020696665 64.56
3000 1.8891807 2.2857708 -3.3755633 2.7954769 0.592 74 0.068329031 0.067640916 0.11187803 0.53536 1.3380926 0.0062359288 64.21
4000 2.0436517 1.7600211 -3.4067452 3.0229014 0.576 72 0.067464211 0.067003868 0.11060324 0.54144 1.4484907 -0.016246603 64.75
5000 2.1512268 1.0811095 -3.2418366 3.1786785 0.536 67 0.066830654 0.066717982 0.1094094 0.54368 1.4962073 -0.025791643 65.04
6000 2.128931 1.5444487 -3.1904474 3.1450116 0.528 66 0.067479197 0.067193531 0.1104464 0.53112 1.4247377 0.019908014 63.01
7000 1.8194311 0.72981963 -3.6601329 2.6912418 0.576 72 0.068131849 0.067910074 0.11182024 0.51968 1.4517098 0.063444774 61.72
8000 1.947817 0.74570466 -3.0935809 2.8753489 0.504 63 0.068034071 0.067855883 0.11217045 0.53304 1.4924302 0.012298733 63.45
9000 1.8942389 1.3367401 -2.8925016 2.7962574 0.504 63 0.068117479 0.067943081 0.11236152 0.536 1.4091106 0.0011494886 63.73
10000 2.2092799 0.95517153 -2.9117781 3.2586879 0.48 60 0.068264792 0.068016591 0.11310789 0.52272 1.4774174 0.051284873 62.04
Loop time of 26.0069 on 4 procs for 10000 steps with 60 atoms
Per MPI rank memory allocation (min/avg/max) = 0.4492 | 0.4492 | 0.4492 Mbytes
Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av
0 0 0 0 -0 0 0 0 0 0 0 0 0 0
1000 2.4378552 1.9014939 -3.23439 3.6030066 0.544 68 0.073050445 0.070796636 0.11934255 0.52552 1.3006333 0.04152087 65.69
2000 1.9339159 1.0360287 -3.5001391 2.8594327 0.56 70 0.069588893 0.068587488 0.11319584 0.542 1.4012888 -0.020696665 67.75
3000 1.8891807 2.2857708 -3.3755633 2.7954769 0.592 74 0.068329031 0.067640916 0.11187803 0.53536 1.3380926 0.0062359288 66.92
4000 2.0436517 1.7600211 -3.4067452 3.0229014 0.576 72 0.067464211 0.067003868 0.11060324 0.54144 1.4484907 -0.016246603 67.68
5000 2.1512268 1.0811095 -3.2418366 3.1786785 0.536 67 0.066830654 0.066717982 0.1094094 0.54368 1.4962073 -0.025791643 67.96
6000 2.128931 1.5444487 -3.1904474 3.1450116 0.528 66 0.067479197 0.067193531 0.1104464 0.53112 1.4247377 0.019908014 66.39
7000 1.8194311 0.72981963 -3.6601329 2.6912418 0.576 72 0.068131849 0.067910074 0.11182024 0.51968 1.4517098 0.063444774 64.96
8000 1.947817 0.74570466 -3.0935809 2.8753489 0.504 63 0.068034071 0.067855883 0.11217045 0.53304 1.4924302 0.012298733 66.63
9000 1.8942389 1.3367401 -2.8925016 2.7962574 0.504 63 0.068117479 0.067943081 0.11236152 0.536 1.4091106 0.0011494886 67
10000 2.2092799 0.95517153 -2.9117781 3.2586879 0.48 60 0.068264792 0.068016591 0.11310789 0.52272 1.4774174 0.051284873 65.34
Loop time of 14.6475 on 4 procs for 10000 steps with 60 atoms
Performance: 166109.741 tau/day, 384.513 timesteps/s
95.9% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 294930.892 tau/day, 682.710 timesteps/s, 40.963 katom-step/s
99.2% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.10309 | 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
Pair | 0.079336 | 0.086188 | 0.093829 | 2.2 | 0.59
Neigh | 0.25224 | 0.26194 | 0.26946 | 1.4 | 1.79
Comm | 0.31594 | 0.33181 | 0.34839 | 2.4 | 2.27
Output | 0.00039633 | 0.00063799 | 0.00071881 | 0.0 | 0.00
Modify | 13.956 | 13.957 | 13.958 | 0.0 | 95.29
Other | | 0.01003 | | | 0.07
Nlocal: 15 ave 16 max 14 min
Nlocal: 15 ave 16 max 14 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 437 ave 446 max 431 min
Nghost: 437 ave 446 max 431 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 529 ave 595 max 437 min
Neighs: 529 ave 595 max 437 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Total # of neighbors = 2116
Ave neighs/atom = 35.2667
Ave neighs/atom = 35.266667
Neighbor list builds = 10000
Dangerous builds = 0
Total wall time: 0:00:26
Total wall time: 0:00:14