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Switch shear strain fields to symmetric

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This commit is contained in:
Aidan Thompson
2022-02-20 13:51:14 -07:00
parent f205567fa6
commit 67ffef094d
3 changed files with 168 additions and 143 deletions
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examples/numdiff/log.19Feb2022.log.numdiff.g++.1
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@ -1,4 +1,4 @@
LAMMPS (7 Jan 2022)
LAMMPS (17 Feb 2022)
# Numerical difference calculation
# of error in forces, virial stress, and Born matrix
@ -117,71 +117,71 @@ Neighbor list info ...
bin: none
Per MPI rank memory allocation (min/avg/max) = 6.823 | 6.823 | 6.823 Mbytes
Step Temp PotEng TotEng Press v_frelerr v_vrelerr v_brelerr
0 10 -6.6101864 -6.471878 947.70558 5.7012262e-09 1.4849734e-08 9.072204e-09
10 9.9357441 -6.6092976 -6.471878 949.3486 1.3828998e-08 1.9248385e-09 3.0140952e-09
20 9.7444561 -6.6066519 -6.4718779 954.23637 1.385204e-08 1.7476399e-09 2.8104946e-09
30 9.4311148 -6.6023181 -6.4718779 962.23331 1.4147226e-08 1.7647816e-09 3.038408e-09
40 9.0043293 -6.5964152 -6.4718778 973.10762 1.4128155e-08 1.6390138e-09 3.1677083e-09
50 8.4762135 -6.5891108 -6.4718777 986.53572 1.4168048e-08 2.3910821e-09 3.2880496e-09
60 7.8621735 -6.5806179 -6.4718775 1002.1092 1.411958e-08 2.0683414e-09 2.650625e-09
70 7.1805874 -6.5711908 -6.4718773 1019.3448 1.4139911e-08 1.6084571e-09 2.7690475e-09
80 6.4523557 -6.5611186 -6.4718771 1037.6974 1.4105096e-08 1.9929271e-09 3.7464396e-09
90 5.7003071 -6.5507169 -6.4718769 1056.5767 1.4084183e-08 1.750579e-09 4.1502319e-09
100 4.9484503 -6.5403179 -6.4718767 1075.3674 1.4063796e-08 1.0250271e-09 3.0940885e-09
110 4.221081 -6.5302576 -6.4718765 1093.4526 1.400901e-08 1.389277e-09 3.3111451e-09
120 3.5417733 -6.520862 -6.4718763 1110.2388 1.4038158e-08 8.6231891e-10 2.6872042e-09
130 2.9323072 -6.5124324 -6.4718762 1125.183 1.4048645e-08 7.0840985e-10 2.5616823e-09
140 2.411607 -6.5052306 -6.471876 1137.8182 1.3968429e-08 1.8508015e-09 3.984183e-09
150 1.9947801 -6.4994654 -6.4718759 1147.7764 1.395965e-08 1.9484728e-09 3.8459442e-09
160 1.6923481 -6.4952825 -6.4718759 1154.8063 1.3948606e-08 1.5275137e-09 3.4566825e-09
170 1.5097515 -6.492757 -6.4718759 1158.7853 1.3845523e-08 1.5455e-09 2.4291888e-09
180 1.4471795 -6.4918916 -6.4718759 1159.7221 1.3788451e-08 1.578099e-09 2.2452653e-09
190 1.4997431 -6.4926187 -6.471876 1157.7529 1.374841e-08 2.142073e-09 2.3614867e-09
200 1.6579637 -6.4948072 -6.4718761 1153.1286 1.3674788e-08 2.111894e-09 3.4774073e-09
210 1.908522 -6.4982727 -6.4718763 1146.1965 1.3639408e-08 1.2386489e-09 2.1550029e-09
220 2.23518 -6.5027908 -6.4718764 1137.3775 1.3524209e-08 1.7016573e-09 3.3806952e-09
230 2.6197892 -6.5081105 -6.4718766 1127.1415 1.3344007e-08 1.5843477e-09 2.9517742e-09
240 3.043298 -6.5139681 -6.4718768 1115.9815 1.3245227e-08 1.5502368e-09 3.7751316e-09
250 3.4866901 -6.5201007 -6.4718769 1104.3906 1.3080142e-08 1.369987e-09 3.1015926e-09
260 3.9318061 -6.5262572 -6.4718771 1092.84 1.2885339e-08 1.0743728e-09 3.2781775e-09
270 4.3620216 -6.5322076 -6.4718772 1081.7617 1.2705966e-08 1.3618619e-09 3.2074528e-09
280 4.7627723 -6.5377504 -6.4718773 1071.5341 1.2480463e-08 1.4346869e-09 2.6014531e-09
290 5.1219322 -6.542718 -6.4718774 1062.4716 1.2434727e-08 2.1935942e-09 2.8738025e-09
300 5.4300557 -6.5469796 -6.4718774 1054.8177 1.2321314e-08 8.2365886e-10 3.0321861e-09
310 5.6804997 -6.5504435 -6.4718774 1048.7409 1.2300884e-08 1.4855741e-09 3.0631008e-09
320 5.8694423 -6.5530567 -6.4718774 1044.3341 1.2483087e-08 1.8711589e-09 3.9505726e-09
330 5.9958115 -6.5548045 -6.4718774 1041.6165 1.2627617e-08 1.9256986e-09 2.0214697e-09
340 6.0611353 -6.555708 -6.4718774 1040.5369 1.2935701e-08 1.6609255e-09 3.0860271e-09
350 6.0693222 -6.5558211 -6.4718773 1040.9803 1.3218179e-08 1.985355e-09 2.8012116e-09
360 6.0263776 -6.5552271 -6.4718773 1042.7755 1.3471701e-08 1.5125203e-09 2.8686484e-09
370 5.9400629 -6.5540332 -6.4718772 1045.7049 1.3676495e-08 1.7364093e-09 2.578312e-09
380 5.8195019 -6.5523657 -6.4718771 1049.515 1.3859995e-08 1.6834835e-09 2.9599336e-09
390 5.6747442 -6.5503635 -6.471877 1053.9288 1.3987553e-08 1.7893896e-09 2.5163687e-09
400 5.5162948 -6.5481719 -6.4718769 1058.6583 1.4091878e-08 1.4468098e-09 2.1565248e-09
410 5.3546269 -6.5459358 -6.4718768 1063.4182 1.4188438e-08 1.7231047e-09 2.8650537e-09
420 5.1996958 -6.5437929 -6.4718768 1067.9384 1.4205207e-08 1.3551982e-09 4.5778887e-09
430 5.0604771 -6.5418673 -6.4718767 1071.9767 1.4267199e-08 1.361845e-09 3.0381078e-09
440 4.9445529 -6.5402639 -6.4718766 1075.3292 1.4253464e-08 1.3945282e-09 2.820632e-09
450 4.8577717 -6.5390637 -6.4718766 1077.8394 1.4240998e-08 1.8767323e-09 3.4379833e-09
460 4.8040023 -6.53832 -6.4718766 1079.4048 1.4242259e-08 1.4785379e-09 4.399133e-09
470 4.7849977 -6.5380571 -6.4718766 1079.9795 1.4227939e-08 1.8623848e-09 3.0102588e-09
480 4.8003794 -6.5382699 -6.4718766 1079.5756 1.4215836e-08 1.2821795e-09 3.0643976e-09
490 4.8477405 -6.538925 -6.4718767 1078.2596 1.4186541e-08 2.47604e-09 3.3809071e-09
500 4.9228588 -6.539964 -6.4718767 1076.1469 1.4099819e-08 1.6653302e-09 3.4324143e-09
Loop time of 0.476785 on 1 procs for 500 steps with 108 atoms
0 10 -6.6101864 -6.471878 947.70558 5.7012262e-09 1.4849734e-08 9.036398e-09
10 9.9357441 -6.6092976 -6.471878 949.3486 1.3828998e-08 1.9248385e-09 4.0233493e-09
20 9.7444561 -6.6066519 -6.4718779 954.23637 1.385204e-08 1.7476399e-09 4.0061081e-09
30 9.4311148 -6.6023181 -6.4718779 962.23331 1.4147226e-08 1.7647816e-09 3.3866543e-09
40 9.0043293 -6.5964152 -6.4718778 973.10762 1.4128155e-08 1.6390138e-09 3.2652821e-09
50 8.4762135 -6.5891108 -6.4718777 986.53572 1.4168048e-08 2.3910821e-09 4.7266627e-09
60 7.8621735 -6.5806179 -6.4718775 1002.1092 1.411958e-08 2.0683414e-09 2.6951001e-09
70 7.1805874 -6.5711908 -6.4718773 1019.3448 1.4139911e-08 1.6084571e-09 3.1477301e-09
80 6.4523557 -6.5611186 -6.4718771 1037.6974 1.4105096e-08 1.9929271e-09 3.4733802e-09
90 5.7003071 -6.5507169 -6.4718769 1056.5767 1.4084183e-08 1.750579e-09 4.310104e-09
100 4.9484503 -6.5403179 -6.4718767 1075.3674 1.4063796e-08 1.0250271e-09 2.9213594e-09
110 4.221081 -6.5302576 -6.4718765 1093.4526 1.400901e-08 1.389277e-09 4.3909721e-09
120 3.5417733 -6.520862 -6.4718763 1110.2388 1.4038158e-08 8.6231891e-10 2.5890696e-09
130 2.9323072 -6.5124324 -6.4718762 1125.183 1.4048645e-08 7.0840985e-10 3.388192e-09
140 2.411607 -6.5052306 -6.471876 1137.8182 1.3968429e-08 1.8508015e-09 3.2976031e-09
150 1.9947801 -6.4994654 -6.4718759 1147.7764 1.395965e-08 1.9484728e-09 4.2924605e-09
160 1.6923481 -6.4952825 -6.4718759 1154.8063 1.3948606e-08 1.5275137e-09 4.0204309e-09
170 1.5097515 -6.492757 -6.4718759 1158.7853 1.3845523e-08 1.5455e-09 4.8781309e-09
180 1.4471795 -6.4918916 -6.4718759 1159.7221 1.3788451e-08 1.578099e-09 3.0795316e-09
190 1.4997431 -6.4926187 -6.471876 1157.7529 1.374841e-08 2.142073e-09 2.4376961e-09
200 1.6579637 -6.4948072 -6.4718761 1153.1286 1.3674788e-08 2.111894e-09 3.7055708e-09
210 1.908522 -6.4982727 -6.4718763 1146.1965 1.3639408e-08 1.2386489e-09 3.160881e-09
220 2.23518 -6.5027908 -6.4718764 1137.3775 1.3524209e-08 1.7016573e-09 3.6982265e-09
230 2.6197892 -6.5081105 -6.4718766 1127.1415 1.3344007e-08 1.5843477e-09 3.7272821e-09
240 3.043298 -6.5139681 -6.4718768 1115.9815 1.3245227e-08 1.5502368e-09 3.898015e-09
250 3.4866901 -6.5201007 -6.4718769 1104.3906 1.3080142e-08 1.369987e-09 4.9133863e-09
260 3.9318061 -6.5262572 -6.4718771 1092.84 1.2885339e-08 1.0743728e-09 5.7271364e-09
270 4.3620216 -6.5322076 -6.4718772 1081.7617 1.2705966e-08 1.3618619e-09 2.3225062e-09
280 4.7627723 -6.5377504 -6.4718773 1071.5341 1.2480463e-08 1.4346869e-09 3.281167e-09
290 5.1219322 -6.542718 -6.4718774 1062.4716 1.2434727e-08 2.1935942e-09 2.8198924e-09
300 5.4300557 -6.5469796 -6.4718774 1054.8177 1.2321314e-08 8.2365886e-10 3.2731015e-09
310 5.6804997 -6.5504435 -6.4718774 1048.7409 1.2300884e-08 1.4855741e-09 4.1031988e-09
320 5.8694423 -6.5530567 -6.4718774 1044.3341 1.2483087e-08 1.8711589e-09 3.9368436e-09
330 5.9958115 -6.5548045 -6.4718774 1041.6165 1.2627617e-08 1.9256986e-09 4.3283764e-09
340 6.0611353 -6.555708 -6.4718774 1040.5369 1.2935701e-08 1.6609255e-09 3.8728039e-09
350 6.0693222 -6.5558211 -6.4718773 1040.9803 1.3218179e-08 1.985355e-09 2.618577e-09
360 6.0263776 -6.5552271 -6.4718773 1042.7755 1.3471701e-08 1.5125203e-09 2.936238e-09
370 5.9400629 -6.5540332 -6.4718772 1045.7049 1.3676495e-08 1.7364093e-09 2.9097362e-09
380 5.8195019 -6.5523657 -6.4718771 1049.515 1.3859995e-08 1.6834835e-09 2.7416302e-09
390 5.6747442 -6.5503635 -6.471877 1053.9288 1.3987553e-08 1.7893896e-09 2.8552537e-09
400 5.5162948 -6.5481719 -6.4718769 1058.6583 1.4091878e-08 1.4468098e-09 3.2733654e-09
410 5.3546269 -6.5459358 -6.4718768 1063.4182 1.4188438e-08 1.7231047e-09 3.3165187e-09
420 5.1996958 -6.5437929 -6.4718768 1067.9384 1.4205207e-08 1.3551982e-09 3.8687611e-09
430 5.0604771 -6.5418673 -6.4718767 1071.9767 1.4267199e-08 1.361845e-09 3.1210672e-09
440 4.9445529 -6.5402639 -6.4718766 1075.3292 1.4253464e-08 1.3945282e-09 2.6483572e-09
450 4.8577717 -6.5390637 -6.4718766 1077.8394 1.4240998e-08 1.8767323e-09 3.2040422e-09
460 4.8040023 -6.53832 -6.4718766 1079.4048 1.4242259e-08 1.4785379e-09 3.4402279e-09
470 4.7849977 -6.5380571 -6.4718766 1079.9795 1.4227939e-08 1.8623848e-09 4.3634918e-09
480 4.8003794 -6.5382699 -6.4718766 1079.5756 1.4215836e-08 1.2821795e-09 2.6846581e-09
490 4.8477405 -6.538925 -6.4718767 1078.2596 1.4186541e-08 2.47604e-09 3.2044632e-09
500 4.9228588 -6.539964 -6.4718767 1076.1469 1.4099819e-08 1.6653302e-09 3.267113e-09
Loop time of 0.458483 on 1 procs for 500 steps with 108 atoms
Performance: 90.607 ns/day, 0.265 hours/ns, 1048.692 timesteps/s
99.6% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 94.224 ns/day, 0.255 hours/ns, 1090.552 timesteps/s
99.7% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0043699 | 0.0043699 | 0.0043699 | 0.0 | 0.92
Neigh | 0.026529 | 0.026529 | 0.026529 | 0.0 | 5.56
Comm | 0.0026272 | 0.0026272 | 0.0026272 | 0.0 | 0.55
Output | 0.014971 | 0.014971 | 0.014971 | 0.0 | 3.14
Modify | 0.42777 | 0.42777 | 0.42777 | 0.0 | 89.72
Other | | 0.0005208 | | | 0.11
Pair | 0.0042278 | 0.0042278 | 0.0042278 | 0.0 | 0.92
Neigh | 0.02481 | 0.02481 | 0.02481 | 0.0 | 5.41
Comm | 0.002944 | 0.002944 | 0.002944 | 0.0 | 0.64
Output | 0.014731 | 0.014731 | 0.014731 | 0.0 | 3.21
Modify | 0.41122 | 0.41122 | 0.41122 | 0.0 | 89.69
Other | | 0.0005545 | | | 0.12
Nlocal: 108 ave 108 max 108 min
Histogram: 1 0 0 0 0 0 0 0 0 0