Re: [AMBER] amber20 - test suite picks up the wrong libgfortran

From: Mark Dixon <mark.c.dixon.durham.ac.uk>
Date: Tue, 21 Dec 2021 15:55:30 +0000 (GMT)

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
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