Hello,
I am currently installing Amber 22 on an Ubuntu machine.
During testing of the serial CPU version and serial CUDA version I
encountered the following possible failures (link to the diff and log
files
https://drive.google.com/drive/folders/1Ucp7Fwd2RWnUwpbnsEw4v2fWuY9_0kCr?usp=sharing
).
While certain errors are clearly for rounding, the ones below caught my
attention and stopped me from continuing with the installation of the
parallel version.
I would like to ask if these possible failures are acceptable and, if not,
suggestions on how to fix the underlying issues.
Thank you in advance for your assistance,
Francesco Trozzi
*test_at_serial*
possible FAILURE: (ignored) check
/opt/amber/amber22/AmberTools/src/FEW/examples/test/calc_a_1t/AMT/pqr_snaps/AMT_rec.pqr.3.dif
/opt/amber/amber22/AmberTools/src/FEW/examples/test
2c2
< ATOM 2 HH32 CCC 1 -0.108 4.490 23.158 -0.3662 1.0000
H
> TER
3c3
< ATOM 3 CH3 CCC 1 -0.422 3.451 23.064 0.1123 1.7000
C
> ATOM 2 HH32 CCC 1 -0.108 4.490 23.158 -0.3662 1.0000
H
4c4
< ATOM 4 HH33 CCC 1 -0.685 4.967 23.950 0.1123 1.0000
H
> TER
... (see full diff file attached)
### Maximum absolute error in matching lines = 3.80e+01 at line 1305 field 2
### Maximum relative error in matching lines = 8.00e-01 at line 9 field 2
---------------------------------------
possible FAILURE: (ignored) check nve.out.dif
/opt/amber/amber22/test/pgm_512wat
181c181
< Etot = 0.0039 EKtot = 0.2661 EPtot =
0.2661
> Etot = 0.0055 EKtot = 0.2661 EPtot =
0.2661
### Maximum absolute error in matching lines = 1.60e-03 at line 181 field 3
### Maximum relative error in matching lines = 4.10e-01 at line 181 field 3
---------------------------------------
possible FAILURE: (ignored) check min.out.dif
/opt/amber/amber22/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
*test_at_cuda:*
possible FAILURE: (ignored) check mdout.mcwat.dif
/opt/amber/amber22/test/cuda/mcwat
100c100
< Water move failed. Probability of movement: 0.16257666393183479
> Water move failed. Probability of movement: 0.15405050719090740
*test_amber_serial:*
possible FAILURE: check mdout.trxox.dif
/opt/amber/amber22/test/gb8_trx
45c45
< gbalphaP = 0.41836, gbbetaP = 0.29005, gbgammaP = 0.10642
---
> gbalphaP = 1.00000, gbbetaP = 0.80000, gbgammaP = 4.85000
*test_amber_cuda:*
possible FAILURE: (ignored) check mdout.mcwat.dif
/opt/amber/amber22/test/cuda/mcwat
100c100
< Water move failed. Probability of movement: 0.16257666393183479
> Water move failed. Probability of movement: 0.15405050719090740
--
Francesco Trozzi
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri May 05 2023 - 13:00:02 PDT
