On Fri, 26 Nov 2021, David A Case wrote:
...
>> Now I just need to find the right combination for amber to pass its
>> numerical tests with nothing worse than rounding errors. I always seem
>> to have trouble with this bit...
>
> The goal is not to have rounding errors (that we don't know about). You can
> go to the web page below to see the compiler and OS'es we used when creating
> the AmberTools21 release, and their results for the test suite:
>
> https://gitlab.ambermd.org/amber/amber/-/wikis/Singularity-reports
...
Trying again with the compiler from rocky linux 8.5 (GCC 8.5.0) and
openmpi 4.1.1 on an AMD Zen2 system, the tests still flag various errors
and they look fairly worrying.
(AmberTools version 21.11, Amber version 20.12)
1) test_at_serial, amber's own built blas/lapack:
/somewhere/amber20/AmberTools/src/FEW/examples/test/calc_a_1t/AMT/pqr_snaps/AMT_rec.pqr.3
has four extra lines than it's supposed to, each containing "TER":
ATOM 1 HH31 CCC 1 0.953 4.463 23.406 0.1123 1.0000 H
TER
ATOM 2 HH32 CCC 1 -0.108 4.490 23.158 -0.3662 1.0000 H
TER
ATOM 3 CH3 CCC 1 -0.422 3.451 23.064 0.1123 1.7000 C
TER
ATOM 4 HH33 CCC 1 -0.685 4.967 23.950 0.1123 1.0000 H
TER
Unfortunately, this takes the test suite's error detection code out of
step, reporting almost every line in the file as a possible failure which
makes it difficult to check.
2) test_at_serial, using openblas/0.3.18:
Same as (1) plus two extra failures:
possible FAILURE: check spc.xvv.other.dif /somewhere/amber20/AmberTools/test/rism1d/spc-kh
43c43
< 5.9583872041744979E-1 -8.8128430347391506E-1
> 5.9583872509336222E-1 -8.8128603774108361E-1
### Maximum absolute error in matching lines = 1.73e-06 at line 43 field 2
### Maximum relative error in matching lines = 1.97e-06 at line 43 field 2
---------------------------------------
possible FAILURE: (ignored) check min.out.dif
/somewhere/amber20/test/sebomd/AM1-d-CB1/dimethylether
99c99
< 4 -4.5795E+1 4.0472 7.7317 H13 5
> 4 -4.5795E+1 4.0472 7.7317 H12 4
---------------------------------------
3) test_amber_parallel, (same result with export DO_PARALLEL="mpirun -np 2" or
export DO_PARALLEL="mpirun -np 4", openblas/0.3.18
(but same warnings flagged when using amber-built blas/lapack):
possible FAILURE: (ignored) check campTI.out.dif
/somewhere/amber20/test/pmemdTI/campTI
139c139
< Etot = -7493.5124 EKtot = 2139.0193 EPtot = -9632.5316
---
> Etot = -7493.4706 EKtot = 2139.0611 EPtot = -9632.5316
143c143
< EKCMT = 1041.1462 VIRIAL = 1665.9226 VOLUME = 42036.1438
---
> EKCMT = 1041.1666 VIRIAL = 1665.9226 VOLUME = 42036.1438
149c149
< Etot = -7493.5124 EKtot = 2139.0193 EPtot = -9632.5316
---
> Etot = -7493.4706 EKtot = 2139.0611 EPtot = -9632.5316
153c153
< EKCMT = 1041.1462 VIRIAL = 1665.9226 VOLUME = 42036.1438
---
> EKCMT = 1041.1666 VIRIAL = 1665.9226 VOLUME = 42036.1438
158,159c158,159
< NSTEP = 3 TIME(PS) = 0.003 TEMP(K) = 307.04 PRESS = -836.5
< Etot = -7495.0413 EKtot = 2171.2403 EPtot = -9666.2815
---
> NSTEP = 3 TIME(PS) = 0.003 TEMP(K) = 307.05 PRESS = -836.4
> Etot = -7494.9995 EKtot = 2171.2818 EPtot = -9666.2813
161,163c161,163
< 1-4 NB = 11.0757 1-4 EEL = -94.0936 VDWAALS = 1300.0421
< EELEC = -10968.6174 EHBOND = 0. RESTRAINT = 0.
< EKCMT = 1061.0009 VIRIAL = 1820.1528 VOLUME = 42034.8514
---
> 1-4 NB = 11.0757 1-4 EEL = -94.0936 VDWAALS = 1300.0420
> EELEC = -10968.6172 EHBOND = 0. RESTRAINT = 0.
> EKCMT = 1061.0214 VIRIAL = 1820.1525 VOLUME = 42034.8514
168,169c168,169
< NSTEP = 3 TIME(PS) = 0.003 TEMP(K) = 307.04 PRESS = -836.5
< Etot = -7495.0413 EKtot = 2171.2403 EPtot = -9666.2815
---
> NSTEP = 3 TIME(PS) = 0.003 TEMP(K) = 307.05 PRESS = -836.4
> Etot = -7494.9995 EKtot = 2171.2818 EPtot = -9666.2813
171,173c171,173
< 1-4 NB = 11.0757 1-4 EEL = -94.0936 VDWAALS = 1300.0421
< EELEC = -10968.6174 EHBOND = 0. RESTRAINT = 0.
< EKCMT = 1061.0009 VIRIAL = 1820.1528 VOLUME = 42034.8514
---
> 1-4 NB = 11.0757 1-4 EEL = -94.0936 VDWAALS = 1300.0420
> EELEC = -10968.6172 EHBOND = 0. RESTRAINT = 0.
> EKCMT = 1061.0214 VIRIAL = 1820.1525 VOLUME = 42034.8514
178,179c178,179
< NSTEP = 4 TIME(PS) = 0.004 TEMP(K) = 312.96 PRESS = -1000.6
< Etot = -7495.5227 EKtot = 2213.1012 EPtot = -9708.6239
---
> NSTEP = 4 TIME(PS) = 0.004 TEMP(K) = 312.97 PRESS = -1000.6
> Etot = -7495.4809 EKtot = 2213.1421 EPtot = -9708.6230
181,183c181,183
< 1-4 NB = 10.7797 1-4 EEL = -93.8765 VDWAALS = 1273.3213
< EELEC = -10982.5456 EHBOND = 0. RESTRAINT = 0.
< EKCMT = 1088.8934 VIRIAL = 1996.9837 VOLUME = 42033.2813
---
> 1-4 NB = 10.7797 1-4 EEL = -93.8765 VDWAALS = 1273.3212
> EELEC = -10982.5447 EHBOND = 0. RESTRAINT = 0.
> EKCMT = 1088.9139 VIRIAL = 1996.9818 VOLUME = 42033.2814
188,189c188,189
< NSTEP = 4 TIME(PS) = 0.004 TEMP(K) = 312.96 PRESS = -1000.6
< Etot = -7495.5227 EKtot = 2213.1012 EPtot = -9708.6239
---
> NSTEP = 4 TIME(PS) = 0.004 TEMP(K) = 312.97 PRESS = -1000.6
> Etot = -7495.4809 EKtot = 2213.1421 EPtot = -9708.6230
191,193c191,193
< 1-4 NB = 10.7797 1-4 EEL = -93.8765 VDWAALS = 1273.3213
< EELEC = -10982.5456 EHBOND = 0. RESTRAINT = 0.
< EKCMT = 1088.8934 VIRIAL = 1996.9837 VOLUME = 42033.2813
---
> 1-4 NB = 10.7797 1-4 EEL = -93.8765 VDWAALS = 1273.3212
> EELEC = -10982.5447 EHBOND = 0. RESTRAINT = 0.
> EKCMT = 1088.9139 VIRIAL = 1996.9818 VOLUME = 42033.2814
198,203c198,203
< NSTEP = 5 TIME(PS) = 0.005 TEMP(K) = 319.00 PRESS = -1142.5
< Etot = -7495.7367 EKtot = 2255.7990 EPtot = -9751.5357
< BOND = 28.7213 ANGLE = 29.3799 DIHED = 24.1331
< 1-4 NB = 10.5016 1-4 EEL = -93.6366 VDWAALS = 1250.6284
< EELEC = -11001.2634 EHBOND = 0. RESTRAINT = 0.
< EKCMT = 1115.8094 VIRIAL = 2152.6504 VOLUME = 42031.4037
---
> NSTEP = 5 TIME(PS) = 0.005 TEMP(K) = 319.01 PRESS = -1142.5
> Etot = -7495.6950 EKtot = 2255.8387 EPtot = -9751.5336
> BOND = 28.7213 ANGLE = 29.3800 DIHED = 24.1331
> 1-4 NB = 10.5016 1-4 EEL = -93.6366 VDWAALS = 1250.6285
> EELEC = -11001.2616 EHBOND = 0. RESTRAINT = 0.
> EKCMT = 1115.8298 VIRIAL = 2152.6458 VOLUME = 42031.4038
208,213c208,213
< NSTEP = 5 TIME(PS) = 0.005 TEMP(K) = 319.00 PRESS = -1142.5
< Etot = -7495.7367 EKtot = 2255.7990 EPtot = -9751.5357
< BOND = 28.7213 ANGLE = 29.3799 DIHED = 24.1331
< 1-4 NB = 10.5016 1-4 EEL = -93.6366 VDWAALS = 1250.6284
< EELEC = -11001.2634 EHBOND = 0. RESTRAINT = 0.
< EKCMT = 1115.8094 VIRIAL = 2152.6504 VOLUME = 42031.4037
---
> NSTEP = 5 TIME(PS) = 0.005 TEMP(K) = 319.01 PRESS = -1142.5
> Etot = -7495.6950 EKtot = 2255.8387 EPtot = -9751.5336
> BOND = 28.7213 ANGLE = 29.3800 DIHED = 24.1331
> 1-4 NB = 10.5016 1-4 EEL = -93.6366 VDWAALS = 1250.6285
> EELEC = -11001.2616 EHBOND = 0. RESTRAINT = 0.
> EKCMT = 1115.8298 VIRIAL = 2152.6458 VOLUME = 42031.4038
218,223c218,223
< NSTEP = 6 TIME(PS) = 0.006 TEMP(K) = 324.69 PRESS = -1251.5
< Etot = -7495.8975 EKtot = 2296.0318 EPtot = -9791.9293
< BOND = 27.2185 ANGLE = 29.5961 DIHED = 24.3343
< 1-4 NB = 10.2550 1-4 EEL = -93.4012 VDWAALS = 1233.7568
< EELEC = -11023.6888 EHBOND = 0. RESTRAINT = 0.
< EKCMT = 1138.1161 VIRIAL = 2273.8215 VOLUME = 42029.2600
---
> NSTEP = 6 TIME(PS) = 0.006 TEMP(K) = 324.70 PRESS = -1251.5
> Etot = -7495.8558 EKtot = 2296.0701 EPtot = -9791.9258
> BOND = 27.2186 ANGLE = 29.5962 DIHED = 24.3343
> 1-4 NB = 10.2550 1-4 EEL = -93.4012 VDWAALS = 1233.7571
> EELEC = -11023.6858 EHBOND = 0. RESTRAINT = 0.
> EKCMT = 1138.1364 VIRIAL = 2273.8134 VOLUME = 42029.2602
225c225
< DV/DL = 5.5179
---
> DV/DL = 5.5178
228,233c228,233
< NSTEP = 6 TIME(PS) = 0.006 TEMP(K) = 324.69 PRESS = -1251.5
< Etot = -7495.8975 EKtot = 2296.0318 EPtot = -9791.9293
< BOND = 27.2185 ANGLE = 29.5961 DIHED = 24.3343
< 1-4 NB = 10.2550 1-4 EEL = -93.4012 VDWAALS = 1233.7568
< EELEC = -11023.6888 EHBOND = 0. RESTRAINT = 0.
< EKCMT = 1138.1161 VIRIAL = 2273.8215 VOLUME = 42029.2600
---
> NSTEP = 6 TIME(PS) = 0.006 TEMP(K) = 324.70 PRESS = -1251.5
> Etot = -7495.8558 EKtot = 2296.0701 EPtot = -9791.9258
> BOND = 27.2186 ANGLE = 29.5962 DIHED = 24.3343
> 1-4 NB = 10.2550 1-4 EEL = -93.4012 VDWAALS = 1233.7571
> EELEC = -11023.6858 EHBOND = 0. RESTRAINT = 0.
> EKCMT = 1138.1364 VIRIAL = 2273.8134 VOLUME = 42029.2602
235c235
< DV/DL = 5.5179
---
> DV/DL = 5.5178
238,243c238,243
< NSTEP = 7 TIME(PS) = 0.007 TEMP(K) = 329.91 PRESS = -1328.6
< Etot = -7496.0367 EKtot = 2332.9581 EPtot = -9828.9949
< BOND = 26.3205 ANGLE = 29.6794 DIHED = 24.5631
< 1-4 NB = 10.0493 1-4 EEL = -93.2000 VDWAALS = 1222.3538
< EELEC = -11048.7609 EHBOND = 0. RESTRAINT = 0.
< EKCMT = 1155.5096 VIRIAL = 2361.0832 VOLUME = 42026.9122
---
> NSTEP = 7 TIME(PS) = 0.007 TEMP(K) = 329.92 PRESS = -1328.5
> Etot = -7495.9950 EKtot = 2332.9947 EPtot = -9828.9898
> BOND = 26.3206 ANGLE = 29.6795 DIHED = 24.5631
> 1-4 NB = 10.0493 1-4 EEL = -93.2000 VDWAALS = 1222.3542
> EELEC = -11048.7565 EHBOND = 0. RESTRAINT = 0.
> EKCMT = 1155.5297 VIRIAL = 2361.0712 VOLUME = 42026.9124
245c245
< DV/DL = -0.8236
---
> DV/DL = -0.8237
248,253c248,253
< NSTEP = 7 TIME(PS) = 0.007 TEMP(K) = 329.91 PRESS = -1328.6
< Etot = -7496.0367 EKtot = 2332.9581 EPtot = -9828.9949
< BOND = 26.3205 ANGLE = 29.6794 DIHED = 24.5631
< 1-4 NB = 10.0493 1-4 EEL = -93.2000 VDWAALS = 1222.3538
< EELEC = -11048.7609 EHBOND = 0. RESTRAINT = 0.
< EKCMT = 1155.5096 VIRIAL = 2361.0832 VOLUME = 42026.9122
---
> NSTEP = 7 TIME(PS) = 0.007 TEMP(K) = 329.92 PRESS = -1328.5
> Etot = -7495.9950 EKtot = 2332.9947 EPtot = -9828.9898
> BOND = 26.3206 ANGLE = 29.6795 DIHED = 24.5631
> 1-4 NB = 10.0493 1-4 EEL = -93.2000 VDWAALS = 1222.3542
> EELEC = -11048.7565 EHBOND = 0. RESTRAINT = 0.
> EKCMT = 1155.5297 VIRIAL = 2361.0712 VOLUME = 42026.9124
255c255
< DV/DL = -0.8236
---
> DV/DL = -0.8237
258,263c258,263
< NSTEP = 8 TIME(PS) = 0.008 TEMP(K) = 334.66 PRESS = -1377.7
< Etot = -7496.1944 EKtot = 2366.5309 EPtot = -9862.7252
< BOND = 26.0815 ANGLE = 29.6216 DIHED = 24.8101
< 1-4 NB = 9.8901 1-4 EEL = -93.0630 VDWAALS = 1215.4806
< EELEC = -11075.5461 EHBOND = 0. RESTRAINT = 0.
< EKCMT = 1168.7568 VIRIAL = 2418.8680 VOLUME = 42024.4200
---
> NSTEP = 8 TIME(PS) = 0.008 TEMP(K) = 334.67 PRESS = -1377.7
> Etot = -7496.1527 EKtot = 2366.5657 EPtot = -9862.7184
> BOND = 26.0817 ANGLE = 29.6217 DIHED = 24.8101
> 1-4 NB = 9.8901 1-4 EEL = -93.0630 VDWAALS = 1215.4813
> EELEC = -11075.5402 EHBOND = 0. RESTRAINT = 0.
> EKCMT = 1168.7767 VIRIAL = 2418.8515 VOLUME = 42024.4203
268,273c268,273
< NSTEP = 8 TIME(PS) = 0.008 TEMP(K) = 334.66 PRESS = -1377.7
< Etot = -7496.1944 EKtot = 2366.5309 EPtot = -9862.7252
< BOND = 26.0815 ANGLE = 29.6216 DIHED = 24.8101
< 1-4 NB = 9.8901 1-4 EEL = -93.0630 VDWAALS = 1215.4806
< EELEC = -11075.5461 EHBOND = 0. RESTRAINT = 0.
< EKCMT = 1168.7568 VIRIAL = 2418.8680 VOLUME = 42024.4200
---
> NSTEP = 8 TIME(PS) = 0.008 TEMP(K) = 334.67 PRESS = -1377.7
> Etot = -7496.1527 EKtot = 2366.5657 EPtot = -9862.7184
> BOND = 26.0817 ANGLE = 29.6217 DIHED = 24.8101
> 1-4 NB = 9.8901 1-4 EEL = -93.0630 VDWAALS = 1215.4813
> EELEC = -11075.5402 EHBOND = 0. RESTRAINT = 0.
> EKCMT = 1168.7767 VIRIAL = 2418.8515 VOLUME = 42024.4203
278,283c278,283
< NSTEP = 9 TIME(PS) = 0.009 TEMP(K) = 338.95 PRESS = -1403.3
< Etot = -7496.3779 EKtot = 2396.8626 EPtot = -9893.2405
< BOND = 26.4478 ANGLE = 29.4792 DIHED = 25.0651
< 1-4 NB = 9.7809 1-4 EEL = -93.0189 VDWAALS = 1212.3000
< EELEC = -11103.2947 EHBOND = 0. RESTRAINT = 0.
< EKCMT = 1178.7254 VIRIAL = 2451.9554 VOLUME = 42021.8359
---
> NSTEP = 9 TIME(PS) = 0.009 TEMP(K) = 338.96 PRESS = -1403.3
> Etot = -7496.3361 EKtot = 2396.8957 EPtot = -9893.2318
> BOND = 26.4479 ANGLE = 29.4793 DIHED = 25.0651
> 1-4 NB = 9.7809 1-4 EEL = -93.0189 VDWAALS = 1212.3009
> EELEC = -11103.2871 EHBOND = 0. RESTRAINT = 0.
> EKCMT = 1178.7451 VIRIAL = 2451.9343 VOLUME = 42021.8362
288,293c288,293
< NSTEP = 9 TIME(PS) = 0.009 TEMP(K) = 338.95 PRESS = -1403.3
< Etot = -7496.3779 EKtot = 2396.8626 EPtot = -9893.2405
< BOND = 26.4478 ANGLE = 29.4792 DIHED = 25.0651
< 1-4 NB = 9.7809 1-4 EEL = -93.0189 VDWAALS = 1212.3000
< EELEC = -11103.2947 EHBOND = 0. RESTRAINT = 0.
< EKCMT = 1178.7254 VIRIAL = 2451.9554 VOLUME = 42021.8359
---
> NSTEP = 9 TIME(PS) = 0.009 TEMP(K) = 338.96 PRESS = -1403.3
> Etot = -7496.3361 EKtot = 2396.8957 EPtot = -9893.2318
> BOND = 26.4479 ANGLE = 29.4793 DIHED = 25.0651
> 1-4 NB = 9.7809 1-4 EEL = -93.0189 VDWAALS = 1212.3009
> EELEC = -11103.2871 EHBOND = 0. RESTRAINT = 0.
> EKCMT = 1178.7451 VIRIAL = 2451.9343 VOLUME = 42021.8362
298,303c298,303
< NSTEP = 10 TIME(PS) = 0.010 TEMP(K) = 342.79 PRESS = -1408.9
< Etot = -7496.5726 EKtot = 2424.0328 EPtot = -9920.6054
< BOND = 27.2935 ANGLE = 29.3744 DIHED = 25.3180
< 1-4 NB = 9.7246 1-4 EEL = -93.0935 VDWAALS = 1212.1153
< EELEC = -11131.3378 EHBOND = 0. RESTRAINT = 0.
< EKCMT = 1186.1223 VIRIAL = 2464.3011 VOLUME = 42019.2039
---
> NSTEP = 10 TIME(PS) = 0.010 TEMP(K) = 342.80 PRESS = -1408.8
> Etot = -7496.5309 EKtot = 2424.0640 EPtot = -9920.5949
> BOND = 27.2937 ANGLE = 29.3745 DIHED = 25.3180
> 1-4 NB = 9.7246 1-4 EEL = -93.0935 VDWAALS = 1212.1164
> EELEC = -11131.3287 EHBOND = 0. RESTRAINT = 0.
> EKCMT = 1186.1417 VIRIAL = 2464.2753 VOLUME = 42019.2044
305c305
< DV/DL = -24.0059
---
> DV/DL = -24.0060
308,313c308,313
< NSTEP = 10 TIME(PS) = 0.010 TEMP(K) = 342.79 PRESS = -1408.9
< Etot = -7496.5726 EKtot = 2424.0328 EPtot = -9920.6054
< BOND = 27.2935 ANGLE = 29.3744 DIHED = 25.3180
< 1-4 NB = 9.7246 1-4 EEL = -93.0935 VDWAALS = 1212.1153
< EELEC = -11131.3378 EHBOND = 0. RESTRAINT = 0.
< EKCMT = 1186.1223 VIRIAL = 2464.3011 VOLUME = 42019.2039
---
> NSTEP = 10 TIME(PS) = 0.010 TEMP(K) = 342.80 PRESS = -1408.8
> Etot = -7496.5309 EKtot = 2424.0640 EPtot = -9920.5949
> BOND = 27.2937 ANGLE = 29.3745 DIHED = 25.3180
> 1-4 NB = 9.7246 1-4 EEL = -93.0935 VDWAALS = 1212.1164
> EELEC = -11131.3287 EHBOND = 0. RESTRAINT = 0.
> EKCMT = 1186.1417 VIRIAL = 2464.2753 VOLUME = 42019.2044
315c315
< DV/DL = -24.0059
---
> DV/DL = -24.0060
319,324c319,324
< NSTEP = 10 TIME(PS) = 0.010 TEMP(K) = 325.18 PRESS = -1108.2
< Etot = -7469.1455 EKtot = 2299.5005 EPtot = -9768.6460
< BOND = 29.5821 ANGLE = 29.1519 DIHED = 24.3485
< 1-4 NB = 10.5107 1-4 EEL = -93.6071 VDWAALS = 1257.7749
< EELEC = -11026.4070 EHBOND = 0. RESTRAINT = 0.
< EKCMT = 1117.3786 VIRIAL = 2122.9778 VOLUME = 42029.4665
---
> NSTEP = 10 TIME(PS) = 0.010 TEMP(K) = 325.19 PRESS = -1108.1
> Etot = -7469.1079 EKtot = 2299.5343 EPtot = -9768.6422
> BOND = 29.5822 ANGLE = 29.1520 DIHED = 24.3485
> 1-4 NB = 10.5107 1-4 EEL = -93.6071 VDWAALS = 1257.7752
> EELEC = -11026.4037 EHBOND = 0. RESTRAINT = 0.
> EKCMT = 1117.3967 VIRIAL = 2122.9688 VOLUME = 42029.4667
326c326
< DV/DL = 4.3929
---
> DV/DL = 4.3928
331c331
< Etot = 79.5318 EKtot = 96.0091 EPtot = 101.8707
---
> Etot = 79.5193 EKtot = 96.0020 EPtot = 101.8672
333,335c333,335
< 1-4 NB = 0.6565 1-4 EEL = 0.5022 VDWAALS = 44.7329
< EELEC = 57.8240 EHBOND = 0. RESTRAINT = 0.
< EKCMT = 53.7118 VIRIAL = 309.5196 VOLUME = 5.9132
---
> 1-4 NB = 0.6565 1-4 EEL = 0.5022 VDWAALS = 44.7325
> EELEC = 57.8209 EHBOND = 0. RESTRAINT = 0.
> EKCMT = 53.7145 VIRIAL = 309.5117 VOLUME = 5.9131
341,346c341,346
< NSTEP = 10 TIME(PS) = 0.010 TEMP(K) = 325.18 PRESS = -1108.2
< Etot = -7469.1455 EKtot = 2299.5005 EPtot = -9768.6460
< BOND = 29.5821 ANGLE = 29.1519 DIHED = 24.3485
< 1-4 NB = 10.5107 1-4 EEL = -93.6071 VDWAALS = 1257.7749
< EELEC = -11026.4070 EHBOND = 0. RESTRAINT = 0.
< EKCMT = 1117.3786 VIRIAL = 2122.9778 VOLUME = 42029.4665
---
> NSTEP = 10 TIME(PS) = 0.010 TEMP(K) = 325.19 PRESS = -1108.1
> Etot = -7469.1079 EKtot = 2299.5343 EPtot = -9768.6422
> BOND = 29.5822 ANGLE = 29.1520 DIHED = 24.3485
> 1-4 NB = 10.5107 1-4 EEL = -93.6071 VDWAALS = 1257.7752
> EELEC = -11026.4037 EHBOND = 0. RESTRAINT = 0.
> EKCMT = 1117.3967 VIRIAL = 2122.9688 VOLUME = 42029.4667
348c348
< DV/DL = 4.3929
---
> DV/DL = 4.3928
353c353
< Etot = 79.5318 EKtot = 96.0091 EPtot = 101.8707
---
> Etot = 79.5193 EKtot = 96.0020 EPtot = 101.8672
355,357c355,357
< 1-4 NB = 0.6565 1-4 EEL = 0.5022 VDWAALS = 44.7329
< EELEC = 57.8240 EHBOND = 0. RESTRAINT = 0.
< EKCMT = 53.7118 VIRIAL = 309.5196 VOLUME = 5.9132
---
> 1-4 NB = 0.6565 1-4 EEL = 0.5022 VDWAALS = 44.7325
> EELEC = 57.8209 EHBOND = 0. RESTRAINT = 0.
> EKCMT = 53.7145 VIRIAL = 309.5117 VOLUME = 5.9131
364c364
< Etot = 0. EKtot = 0. EPtot = 4.3929
---
> Etot = 0. EKtot = 0. EPtot = 4.3928
370c370
< DV/DL = 4.3929
---
> DV/DL = 4.3928
---------------------------------------
4) test_at_parallel, export DO_PARALLEL="mpirun -np 4", openblas/0.3.18
(but same warnings flagged when using amber-built blas/lapack). Did not
see running at "-np 2".
The rism3d/1ahoa ones look worrying, and the middle-scheme/REMD_Constr_ALA
ones look like the precision of the output format has changed?
possible FAILURE: check erism.pme.out.dif
/somewhere/amber20/test/rism3d/1ahoa
1c1
< solutePotentialEnergy 2.5426284473793450E+4 1.1741237245979188E+4 -1.9653962044136872E+4 8.2873761757171887E+3 4.0512925675382717E+3 3.9892543875306319E+3 0. 1.6250266540866839E+3 1.1939958079750942E+4 0. 3.4461014073274123E+3
> solutePotentialEnergy 2.5447388144824348E+4 1.1741237245979364E+4 -1.9653962044136959E+4 8.2873761757171815E+3 4.0512925675382821E+3 3.9892543875306501E+3 0. 1.6250266540866883E+3 1.1939958079750906E+4 0. 3.4672050783582345E+3
2c2
< rism_excessChemicalPotential 3.4461014073274105E+3 1.1642078564297904E+4 -8.2404848088315302E+3 -6.9743694455541689 5.1482021306590674E+1
> rism_excessChemicalPotential 3.4672050783582354E+3 1.1527775423966465E+4 -8.1044197314646499E+3 -7.0190062729585634 5.0868392129379266E+1
3c3
< rism_solventPotentialEnergy -6.1467159933589674E+3 -3.3545508270240293E+3 -2.7654438137446314E+3 -1.3323764264978248 -2.5388976163809605E+1
> rism_solventPotentialEnergy -6.1175832282965603E+3 -3.3829653413148662E+3 -2.7070058569754337E+3 -1.5919906150473202 -2.6020039391212649E+1
4c4
< rism_partialMolarVolume 3.4137042964302978E+4
> rism_partialMolarVolume 3.4185069939324603E+4
5c5
< rism_totalParticlesBox 7.3285706282397268E+2 1.4657112000258239E+3 2.7599625187651800E-2 4.0261458766936569
> rism_totalParticlesBox 7.3123564466729317E+2 1.4624670995419385E+3 3.4423257320063017E-2 4.0329676561505510
6c6
< rism_totalChargeBox -3.9997861301621547 -6.2116964698583377E+2 6.2116840710717759E+2 2.7599625187651793E-2 -4.0261458766936560
> rism_totalChargeBox -4.0003200329561404 -6.1979533295504586E+2 6.1979355732092017E+2 3.4423257320063010E-2 -4.0329676561505501
7c7
< rism_excessParticlesBox -1.1396260791071606E+3 -2.2792550838364427E+3 -3.3586907790570200 6.3985547244898677E-1
> rism_excessParticlesBox -1.1412474972638404E+3 -2.2824991843203284E+3 -3.3518671469246093 6.4667725190588032E-1
8c8
< rism_excessChargeBox -3.9997861301621560 9.6594706548509851E+2 -9.6594830536375468E+2 -3.3586907790570195 -6.3985547244898666E-1
> rism_excessChargeBox -4.0003200329559876 9.6732137951588675E+2 -9.6732315515001221E+2 -3.3518671469246084 -6.4667725190588021E-1
9c9
< rism_KirkwoodBuff -3.4222998085580024E+4 -3.4223042013830745E+4 -5.5772410132387391E+4 1.0625057256654220E+4
> rism_KirkwoodBuff -3.4271689311140122E+4 -3.4271752220926232E+4 -5.5659100978637849E+4 1.0738335645982273E+4
10c10
< solutePotentialEnergy 2.5426284473793450E+4 1.1741237245979188E+4 -1.9653962044136872E+4 8.2873761757171887E+3 4.0512925675382717E+3 3.9892543875306319E+3 0. 1.6250266540866839E+3 1.1939958079750942E+4 0. 3.4461014073274123E+3
> solutePotentialEnergy 2.5447388144824348E+4 1.1741237245979364E+4 -1.9653962044136959E+4 8.2873761757171815E+3 4.0512925675382821E+3 3.9892543875306501E+3 0. 1.6250266540866883E+3 1.1939958079750906E+4 0. 3.4672050783582345E+3
11c11
< rism_excessChemicalPotential 3.4461014073274105E+3 1.1642078564297904E+4 -8.2404848088315302E+3 -6.9743694455541689 5.1482021306590674E+1
> rism_excessChemicalPotential 3.4672050783582354E+3 1.1527775423966465E+4 -8.1044197314646499E+3 -7.0190062729585634 5.0868392129379266E+1
12c12
< rism_solventPotentialEnergy -6.1467159933589674E+3 -3.3545508270240293E+3 -2.7654438137446314E+3 -1.3323764264978248 -2.5388976163809605E+1
> rism_solventPotentialEnergy -6.1175832282965603E+3 -3.3829653413148662E+3 -2.7070058569754337E+3 -1.5919906150473202 -2.6020039391212649E+1
13c13
< rism_partialMolarVolume 3.4137042964302978E+4
> rism_partialMolarVolume 3.4185069939324603E+4
14c14
< rism_totalParticlesBox 7.3285706282397268E+2 1.4657112000258239E+3 2.7599625187651800E-2 4.0261458766936569
> rism_totalParticlesBox 7.3123564466729317E+2 1.4624670995419385E+3 3.4423257320063017E-2 4.0329676561505510
15c15
< rism_totalChargeBox -3.9997861301621547 -6.2116964698583377E+2 6.2116840710717759E+2 2.7599625187651793E-2 -4.0261458766936560
> rism_totalChargeBox -4.0003200329561404 -6.1979533295504586E+2 6.1979355732092017E+2 3.4423257320063010E-2 -4.0329676561505501
16c16
< rism_excessParticlesBox -1.1396260791071606E+3 -2.2792550838364427E+3 -3.3586907790570200 6.3985547244898677E-1
> rism_excessParticlesBox -1.1412474972638404E+3 -2.2824991843203284E+3 -3.3518671469246093 6.4667725190588032E-1
17c17
< rism_excessChargeBox -3.9997861301621560 9.6594706548509851E+2 -9.6594830536375468E+2 -3.3586907790570195 -6.3985547244898666E-1
> rism_excessChargeBox -4.0003200329559876 9.6732137951588675E+2 -9.6732315515001221E+2 -3.3518671469246084 -6.4667725190588021E-1
18c18
< rism_KirkwoodBuff -3.4222998085580024E+4 -3.4223042013830745E+4 -5.5772410132387391E+4 1.0625057256654220E+4
> rism_KirkwoodBuff -3.4271689311140122E+4 -3.4271752220926232E+4 -5.5659100978637849E+4 1.0738335645982273E+4
### Maximum absolute error in matching lines = 4.87e+01 at line 9 field 2
### Maximum relative error in matching lines = 6.12e-03 at line 2 field 2
---------------------------------------
possible FAILURE: check rem.log.dif
/somewhere/amber20/test/middle-scheme/REMD_Constr_ALA
8,11c8,11
< 1 1.15 0. 18.45 300.00 400.00 0. -1
< 2 1.04 0. 18.45 325.00 350.00 2.00 -1
< 3 0.96 0. 18.45 350.00 325.00 0. -1
< 4 0.87 0. 18.45 400.00 300.00 2.00 -1
---
> 1 1.1547 0. 18.45 300.00 400.00 0. -1
> 2 1.0377 0. 18.45 325.00 350.00 2.00 -1
> 3 0.9636 0. 18.45 350.00 325.00 0. -1
> 4 0.8660 0. 18.45 400.00 300.00 2.00 -1
13,16c13,16
< 1 0.94 300.79 21.86 400.00 350.00 1.00 -1
< 2 1.07 274.07 20.13 350.00 400.00 1.00 -1
< 3 0.96 232.19 19.79 325.00 300.00 1.00 -1
< 4 1.04 276.09 14.69 300.00 325.00 1.00 -1
---
> 1 0.9354 300.79 21.86 400.00 350.00 1.00 -1
> 2 1.0690 274.07 20.13 350.00 400.00 1.00 -1
> 3 0.9608 232.19 19.79 325.00 300.00 1.00 -1
> 4 1.0408 276.09 14.69 300.00 325.00 1.00 -1
18,21c18,21
< 1 -1.00 248.40 25.21 350.00 350.00 0.67 -1
< 2 -1.00 293.05 27.56 400.00 400.00 0.67 -1
< 3 -1.00 290.62 12.93 300.00 300.00 0.67 -1
< 4 -1.00 307.34 15.30 325.00 325.00 0.67 -1
---
> 1 -1.0000 248.40 25.21 350.00 350.00 0.67 -1
> 2 -1.0000 293.05 27.56 400.00 400.00 0.67 -1
> 3 -1.0000 290.62 12.93 300.00 300.00 0.67 -1
> 4 -1.0000 307.34 15.30 325.00 325.00 0.67 -1
23,26c23,26
< 1 1.07 312.07 17.26 350.00 400.00 1.00 -1
< 2 0.94 311.51 21.53 400.00 350.00 0.50 -1
< 3 -1.00 260.60 14.49 300.00 300.00 0.50 -1
< 4 -1.00 242.55 17.76 325.00 325.00 0.50 -1
---
> 1 1.0690 312.07 17.26 350.00 400.00 1.00 -1
> 2 0.9354 311.51 21.53 400.00 350.00 0.50 -1
> 3 -1.0000 260.60 14.49 300.00 300.00 0.50 -1
> 4 -1.0000 242.55 17.76 325.00 325.00 0.50 -1
28,31c28,31
< 1 -1.00 345.13 32.15 400.00 400.00 0.40 -1
< 2 0.96 272.37 25.22 350.00 325.00 0.80 -1
< 3 -1.00 267.70 17.44 300.00 300.00 0.40 -1
< 4 1.04 236.35 17.59 325.00 350.00 0.80 -1
---
> 1 -1.0000 345.13 32.15 400.00 400.00 0.40 -1
> 2 0.9636 272.37 25.22 350.00 325.00 0.80 -1
> 3 -1.0000 267.70 17.44 300.00 300.00 0.40 -1
> 4 1.0377 236.35 17.59 325.00 350.00 0.80 -1
---------------------------------------
5) test_amber_parallel, export DO_PARALLEL="mpirun -np 4", openblas/0.3.18
(but same warnings flagged when using amber-built blas/lapack).
Some of these look worrying, some of them look like differences in
formatting
Any advice you can offer would be greatly appreciated.
Best wishes,
Mark
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Received on Tue Dec 21 2021 - 08:00:02 PST