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also print atom-step/s performance metric

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Axel Kohlmeyer
2022-10-13 16:24:04 -04:00
parent 40d409a8d4
commit 3f215087d2
2 changed files with 46 additions and 35 deletions
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59
doc/src/Run_output.rst
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@ -16,46 +16,47 @@ simulation. An example set of statistics is shown here:
.. parsed-literal::
Loop time of 2.81192 on 4 procs for 300 steps with 2004 atoms
Loop time of 0.942801 on 4 procs for 300 steps with 2004 atoms
Performance: 18.436 ns/day 1.302 hours/ns 106.689 timesteps/s
97.0% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 54.985 ns/day, 0.436 hours/ns, 318.201 timesteps/s, 637.674 katom-step/s
195.2% CPU use with 2 MPI tasks x 2 OpenMP threads
MPI task timings breakdown:
MPI task timing breakdown:
Section \| min time \| avg time \| max time \|%varavg\| %total
---------------------------------------------------------------
Pair \| 1.9808 \| 2.0134 \| 2.0318 \| 1.4 \| 71.60
Bond \| 0.0021894 \| 0.0060319 \| 0.010058 \| 4.7 \| 0.21
Kspace \| 0.3207 \| 0.3366 \| 0.36616 \| 3.1 \| 11.97
Neigh \| 0.28411 \| 0.28464 \| 0.28516 \| 0.1 \| 10.12
Comm \| 0.075732 \| 0.077018 \| 0.07883 \| 0.4 \| 2.74
Output \| 0.00030518 \| 0.00042665 \| 0.00078821 \| 1.0 \| 0.02
Modify \| 0.086606 \| 0.086631 \| 0.086668 \| 0.0 \| 3.08
Other \| \| 0.007178 \| \| \| 0.26
Pair \| 0.61419 \| 0.62872 \| 0.64325 \| 1.8 \| 66.69
Bond \| 0.0028608 \| 0.0028899 \| 0.002919 \| 0.1 \| 0.31
Kspace \| 0.12652 \| 0.14048 \| 0.15444 \| 3.7 \| 14.90
Neigh \| 0.10242 \| 0.10242 \| 0.10242 \| 0.0 \| 10.86
Comm \| 0.026753 \| 0.027593 \| 0.028434 \| 0.5 \| 2.93
Output \| 0.00018341 \| 0.00030942 \| 0.00043542 \| 0.0 \| 0.03
Modify \| 0.039117 \| 0.039348 \| 0.039579 \| 0.1 \| 4.17
Other \| \| 0.001041 \| \| \| 0.11
Nlocal: 501 ave 508 max 490 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Nghost: 6586.25 ave 6628 max 6548 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Neighs: 177007 ave 180562 max 170212 min
Histogram: 1 0 0 0 0 0 0 1 1 1
Nlocal: 1002 ave 1006 max 998 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 8670.5 ave 8691 max 8650 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 354010 ave 357257 max 350763 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 708028
Ave neighs/atom = 353.307
Ave special neighs/atom = 2.34032
Total # of neighbors = 708020
Ave neighs/atom = 353.30339
Ave special neighs/atom = 2.3403194
Neighbor list builds = 26
Dangerous builds = 0
----------
The first section provides a global loop timing summary. The *loop
time* is the total wall-clock time for the simulation to run. The
*Performance* line is provided for convenience to help predict how
long it will take to run a desired physical simulation. The *CPU use*
line provides the CPU utilization per MPI task; it should be close to
100% times the number of OpenMP threads (or 1 of not using OpenMP).
Lower numbers correspond to delays due to file I/O or insufficient
thread utilization.
The first section provides a global loop timing summary. The *loop time*
is the total wall-clock time for the simulation to run. The
*Performance* line is provided for convenience to help predict how long
it will take to run a desired physical simulation and to have numbers
useful for performance comparison between different simulation settings
or system sizes. The *CPU use* line provides the CPU utilization per
MPI task; it should be close to 100% times the number of OpenMP threads
(or 1 of not using OpenMP). Lower numbers correspond to delays due to
file I/O or insufficient thread utilization.
----------

22
src/finish.cpp
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@ -141,21 +141,31 @@ void Finish::end(int flag)
(strcmp(update->unit_style,"real") == 0))) {
double one_fs = force->femtosecond;
double t_step = ((double) time_loop) / ((double) update->nsteps);
double step_t = 1.0/t_step;
double step_t = 1.0 / t_step;
double atomstep_s = (double)atom->natoms * step_t;
std::string atomstep_u = "atom-step/s";
if (atomstep_s > 1000000.0) {
atomstep_u = "Matom-step/s";
atomstep_s /= 1000000.0;
} else if (atomstep_s > 1000.0) {
atomstep_u = "katom-step/s";
atomstep_s /= 1000.0;
}
if (strcmp(update->unit_style,"lj") == 0) {
double tau_day = 24.0*3600.0 / t_step * update->dt / one_fs;
utils::logmesg(lmp,"Performance: {:.3f} tau/day, {:.3f} timesteps/s\n",tau_day,step_t);
utils::logmesg(lmp, "Performance: {:.3f} tau/day, {:.3f} timesteps/s, {:.3f} {}\n",
tau_day, step_t, atomstep_s, atomstep_u);
} else if (strcmp(update->unit_style,"electron") == 0) {
double hrs_fs = t_step / update->dt * one_fs / 3600.0;
double fs_day = 24.0*3600.0 / t_step * update->dt / one_fs;
utils::logmesg(lmp,"Performance: {:.3f} fs/day, {:.3f} hours/fs, "
"{:.3f} timesteps/s\n",fs_day,hrs_fs,step_t);
utils::logmesg(lmp,"Performance: {:.3f} fs/day, {:.3f} hours/fs, {:.3f} timesteps/s, "
"{:.3f} {}\n", fs_day, hrs_fs, step_t, atomstep_s, atomstep_u);
} else {
double hrs_ns = t_step / update->dt * 1000000.0 * one_fs / 3600.0;
double ns_day = 24.0*3600.0 / t_step * update->dt / one_fs/1000000.0;
utils::logmesg(lmp,"Performance: {:.3f} ns/day, {:.3f} hours/ns, "
"{:.3f} timesteps/s\n",ns_day,hrs_ns,step_t);
utils::logmesg(lmp,"Performance: {:.3f} ns/day, {:.3f} hours/ns, {:.3f} timesteps/s, "
"{:.3f} {}\n", ns_day, hrs_ns, step_t, atomstep_s, atomstep_u);
}
}