Dear Amber community,
I recently installed AMBER20 and AMBERTools20. During the test phase, there are a few failed comparisons that cannot be ignored, at least indicated by log file. Details could be found at the end of the message.
The differences in parallel test appear to be in rism_solventPotentialEnergy in erism.pme.out.dif, etc.
The differences in cuda.serial test appear to be in Etot and EPtot in irest1_ntt0_igb7_ntc2.out.dif, myoglobin_md_igb7.out.dif, etc.
The absolute errors in cuda.serial test are quite large… due to the magnitude of energy.
The maximum relative errors are usually at the level of e-01.
Can I safely ignore these differences? Especially the ones in cuda.serial related to Etot and EPtot…?
Thanks!
Guqin
PS:
my system is CentOS 7, 32 Xeon Gold cpus @3.3GHz, 1 Quadro RTX 5000
CUDA toolkit is 11.1
Export DO_PARALLEL=”mpirun –np 4” && make test.parallel
tail test_at_parallel/2021-04-19_11-25-25.log
1161 file comparisons passed
4 file comparisons failed (0 of which can be ignored)
0 tests experienced errors
In .diff file:
possible FAILURE: check erism.pme.out.dif
/home/gqshi/amber20/AmberTools/test/rism3d.periodic/1ahoa
2c2
< rism_solventPotentialEnergy -6.1473273988673300E+3 -3.3560132001761408E+3 -2.7645733652922204E+3 -1.3500096132126034 -2.5390823785755686E+1
> rism_solventPotentialEnergy -6.1181761175251750E+3 -3.3843866027301365E+3 -2.7061568218185312E+3 -1.6108250062402840 -2.6021867970266317E+1
…
### Maximum absolute error in matching lines = 2.61e-01 at line 2 field 5
### Maximum relative error in matching lines = 2.45e-01 at line 5 field 5
possible FAILURE: check erism.pme.out.dif
/home/gqshi/amber20/test/rism3d/1ahoa
3c3
< rism_solventPotentialEnergy -6.1473273988683177E+3 -3.3560132001766083E+3 -2.7645733652927374E+3 -1.3500096132125337 -2.5390823785758968E+1
> rism_solventPotentialEnergy -6.1181761175271131E+3 -3.3843866027308341E+3 -2.7061568218197699E+3 -1.6108250062405469 -2.6021867970267994E+1
…
### Maximum absolute error in matching lines = 2.61e-01 at line 3 field 5
### Maximum relative error in matching lines = 2.45e-01 at line 5 field 4
export CUDA_VISIBLE_DEVICES=0 && make test.cuda.serial
tail test_amber_cuda/2021-04-21_17-48-29.log
243 file comparisons passed
6 file comparisons failed (1 of which can be ignored)
0 tests experienced errors
In .diff file:
possible FAILURE: check irest1_ntt0_igb7_ntc2.out.dif
/home/gqshi/amber20/test/cuda/gb_ala3
…
131c131
< NSTEP = 12 TIME(PS) = 1050.006 TEMP(K) = 299.40 PRESS = 0.
> NSTEP = 12 TIME(PS) = 1050.006 TEMP(K) = 301.37 PRESS = 0.
132c132
< Etot = 21.2648 EKtot = 29.1533 EPtot = -7.8885
> Etot = 15.1451 EKtot = 29.3449 EPtot = -14.1998
133c133
< BOND = 7.7047 ANGLE = 14.2964 DIHED = 26.0152
> BOND = 7.6595 ANGLE = 14.3108 DIHED = 26.0126
…
167c167
< NSTEP = 18 TIME(PS) = 1050.009 TEMP(K) = 344.62 PRESS = 0.
> NSTEP = 18 TIME(PS) = 1050.009 TEMP(K) = 346.06 PRESS = 0.
168c168
< Etot = 21.2464 EKtot = 33.5563 EPtot = -12.3098
> Etot = 15.1271 EKtot = 33.6970 EPtot = -18.5699
169c169
< BOND = 6.5764 ANGLE = 12.9554 DIHED = 25.6576
> BOND = 6.6253 ANGLE = 13.1980 DIHED = 25.6610
…
### Maximum absolute error in matching lines = 6.12e+00 at line 132 field 3
### Maximum relative error in matching lines = 4.05e-01 at line 168 field 3
---------------------------------------
possible FAILURE: check myoglobin_md_igb7.out.dif
/home/gqshi/amber20/test/cuda/myoglobin
61c61
< NSTEP = 1 TIME(PS) = 1.502 TEMP(K) = 305.34 PRESS = 0.
> NSTEP = 1 TIME(PS) = 1.502 TEMP(K) = 305.16 PRESS = 0.
62c62
< Etot = -819.2397 EKtot = 1881.3075 EPtot = -2700.5472
> Etot = -1598.9356 EKtot = 1880.1797 EPtot = -3479.1153
65c65
< EELEC = -382.5872 EGB = -12266.1876 RESTRAINT = 0.
> EELEC = -382.5872 EGB = -13044.7557 RESTRAINT = 0.
…
85c85
< NSTEP = 5 TIME(PS) = 1.510 TEMP(K) = 286.43 PRESS = 0.
> NSTEP = 5 TIME(PS) = 1.510 TEMP(K) = 284.05 PRESS = 0.
86c86
< Etot = -808.7370 EKtot = 1764.7594 EPtot = -2573.4964
> Etot = -1588.0945 EKtot = 1750.1056 EPtot = -3338.2001
87c87
< BOND = 496.5916 ANGLE = 1594.7609 DIHED = 803.8983
> BOND = 486.2442 ANGLE = 1581.0681 DIHED = 799.8229
…
### Maximum absolute error in matching lines = 7.80e+02 at line 62 field 3
### Maximum relative error in matching lines = 9.64e-01 at line 86 field 3
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Received on Wed Apr 21 2021 - 20:00:02 PDT
