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Commit2 JT 112219

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- correcting issue in src/SPIN/atom_vec_spin.cpp (inconsistency packing/unpacking hybrid)
- rerunning all examples with corrections of former commit
This commit is contained in:
julient31
2019-11-22 16:29:37 -07:00
parent 89bb2ef83f
commit 8bca0b13f1
46 changed files with 737 additions and 759 deletions
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64
examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.1
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@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (17.7 17.7 17.7)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.00110412 secs
create_atoms CPU = 0.000470161 secs
# setting mass, mag. moments, and interactions for fcc cobalt
@ -87,41 +87,41 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.718 | 5.718 | 5.718 Mbytes
Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng
0 0 -0.099570972 0 0 1 -188.09051 100.00543 -2372.6129
50 0.005 -0.099570972 0 0 1 -188.09048 95.094679 -2372.6129
100 0.01 -0.099570972 0 0 1 -188.09007 81.578321 -2372.6129
150 0.015 -0.099570972 0 0 1 -188.08848 62.802727 -2372.6129
200 0.02 -0.099570972 0 0 1 -188.08487 43.35108 -2372.6129
250 0.025 -0.099570972 0 0 1 -188.07877 27.749821 -2372.6129
300 0.03 -0.099570972 0 0 1 -188.07054 19.149389 -2372.6129
350 0.035 -0.099570972 0 0 1 -188.06135 18.453387 -2372.6129
400 0.04 -0.099570972 0 0 1 -188.053 24.249423 -2372.6129
450 0.045 -0.099570972 0 0 1 -188.04742 33.548008 -2372.6129
500 0.05 -0.099570972 0 0 1 -188.04604 42.973172 -2372.6129
550 0.055 -0.099570972 0 0 1 -188.04935 49.902539 -2372.6129
600 0.06 -0.099570972 0 0 1 -188.0567 53.166772 -2372.6129
650 0.065 -0.099570972 0 0 1 -188.06642 53.153416 -2372.6129
700 0.07 -0.099570972 0 0 1 -188.07628 51.377187 -2372.6129
750 0.075 -0.099570972 0 0 1 -188.08415 49.725449 -2372.6129
800 0.08 -0.099570972 0 0 1 -188.08857 49.663576 -2372.6129
850 0.085 -0.099570972 0 0 1 -188.0891 51.681567 -2372.6129
900 0.09 -0.099570972 0 0 1 -188.08636 55.166554 -2372.6129
950 0.095 -0.099570972 0 0 1 -188.08174 58.718232 -2372.6129
1000 0.1 -0.099570972 0 0 1 -188.0769 60.75567 -2372.6129
Loop time of 5.66302 on 1 procs for 1000 steps with 500 atoms
0 0 -0.099570972 0 0 1 -188.09051 100.00543 -2278.6175
50 0.005 -0.099570972 0 0 1 -188.09048 95.094679 -2278.6175
100 0.01 -0.099570972 0 0 1 -188.09007 81.578321 -2278.6177
150 0.015 -0.099570972 0 0 1 -188.08848 62.802727 -2278.6185
200 0.02 -0.099570972 0 0 1 -188.08487 43.35108 -2278.6203
250 0.025 -0.099570972 0 0 1 -188.07877 27.749821 -2278.6233
300 0.03 -0.099570972 0 0 1 -188.07054 19.149389 -2278.6274
350 0.035 -0.099570972 0 0 1 -188.06135 18.453387 -2278.632
400 0.04 -0.099570972 0 0 1 -188.053 24.249423 -2278.6362
450 0.045 -0.099570972 0 0 1 -188.04742 33.548008 -2278.639
500 0.05 -0.099570972 0 0 1 -188.04604 42.973172 -2278.6397
550 0.055 -0.099570972 0 0 1 -188.04935 49.902539 -2278.638
600 0.06 -0.099570972 0 0 1 -188.0567 53.166772 -2278.6344
650 0.065 -0.099570972 0 0 1 -188.06642 53.153416 -2278.6295
700 0.07 -0.099570972 0 0 1 -188.07628 51.377187 -2278.6246
750 0.075 -0.099570972 0 0 1 -188.08415 49.725449 -2278.6206
800 0.08 -0.099570972 0 0 1 -188.08857 49.663576 -2278.6184
850 0.085 -0.099570972 0 0 1 -188.0891 51.681567 -2278.6182
900 0.09 -0.099570972 0 0 1 -188.08636 55.166554 -2278.6195
950 0.095 -0.099570972 0 0 1 -188.08174 58.718232 -2278.6218
1000 0.1 -0.099570972 0 0 1 -188.0769 60.75567 -2278.6243
Loop time of 4.6196 on 1 procs for 1000 steps with 500 atoms
Performance: 1.526 ns/day, 15.731 hours/ns, 176.584 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 1.870 ns/day, 12.832 hours/ns, 216.469 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.8546 | 2.8546 | 2.8546 | 0.0 | 50.41
Neigh | 0.012496 | 0.012496 | 0.012496 | 0.0 | 0.22
Comm | 0.041981 | 0.041981 | 0.041981 | 0.0 | 0.74
Output | 0.0014014 | 0.0014014 | 0.0014014 | 0.0 | 0.02
Modify | 2.7441 | 2.7441 | 2.7441 | 0.0 | 48.46
Other | | 0.008486 | | | 0.15
Pair | 2.3116 | 2.3116 | 2.3116 | 0.0 | 50.04
Neigh | 0.011227 | 0.011227 | 0.011227 | 0.0 | 0.24
Comm | 0.032837 | 0.032837 | 0.032837 | 0.0 | 0.71
Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.01
Modify | 2.2584 | 2.2584 | 2.2584 | 0.0 | 48.89
Other | | 0.005152 | | | 0.11
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -139,4 +139,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:05
Total wall time: 0:00:04

22
examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.4
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@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (17.7 17.7 17.7)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.00073719 secs
create_atoms CPU = 0.000808001 secs
# setting mass, mag. moments, and interactions for fcc cobalt
@ -108,20 +108,20 @@ Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng
900 0.09 -0.099570972 0 0 1 -188.08348 55.551378 -2372.6129
950 0.095 -0.099570972 0 0 1 -188.07838 57.540047 -2372.6129
1000 0.1 -0.099570972 0 0 1 -188.07314 58.088674 -2372.6129
Loop time of 3.36398 on 4 procs for 1000 steps with 500 atoms
Loop time of 2.54753 on 4 procs for 1000 steps with 500 atoms
Performance: 2.568 ns/day, 9.344 hours/ns, 297.267 timesteps/s
99.1% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 3.392 ns/day, 7.076 hours/ns, 392.538 timesteps/s
100.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.67186 | 0.78327 | 0.87877 | 8.5 | 23.28
Neigh | 0.0027554 | 0.0033352 | 0.0038562 | 0.7 | 0.10
Comm | 0.20661 | 0.30174 | 0.41594 | 14.1 | 8.97
Output | 0.0007627 | 0.00084305 | 0.0010374 | 0.0 | 0.03
Modify | 2.2674 | 2.2712 | 2.2779 | 0.3 | 67.52
Other | | 0.003571 | | | 0.11
Pair | 0.62017 | 0.6485 | 0.66275 | 2.1 | 25.46
Neigh | 0.0027115 | 0.0029724 | 0.0030868 | 0.3 | 0.12
Comm | 0.095047 | 0.1102 | 0.13819 | 5.0 | 4.33
Output | 0.00039029 | 0.00042999 | 0.00049996 | 0.0 | 0.02
Modify | 1.7801 | 1.7834 | 1.7852 | 0.1 | 70.01
Other | | 0.002028 | | | 0.08
Nlocal: 125 ave 133 max 116 min
Histogram: 1 0 0 0 0 2 0 0 0 1
@ -139,4 +139,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:03
Total wall time: 0:00:02