Dear all,
I have just installed the serial version of Amber14
(with updates 1 to 5 installed) and AmberTools14 (with
updates 1 to 11 installed) using the gnu 4.7.1 compilers
on our Linux cluster (64-bit RHEL5). All Amber14 tests
passed, but the sander_pbsa_decres test in the AmberTools
test suite failed (all other AmberTools tests passed).
The differences from the output file provided are very
large (see below).
I have rebuilt with the gnu 4.4.7 and the Intel 14.0
compilers, with the same result (namely, all tests except
for sander_pbsa_decres passed).
Here is the beginning of the mdout.pbsa_decres.dif file
1320c1320
< Total surface charge -5.9357
> Total surface charge -5.9270
1321c1321
< Reaction field energy -2007.5763
> Reaction field energy -1609.3322
1322c1322
< Cavity solvation energy 38.8528
> Cavity solvation energy 39.1489
1324c1324
< 1 -3.0345E+3 1.6433E+1 8.6691E+1 C 1030
> 1 -2.6359E+3 1.6488E+1 8.6861E+1 C 1030
1326c1326
< VDWAALS = -546.2276 EEL = -4637.2832 EPB =
-2007.5763
> VDWAALS = -546.2276 EEL = -4637.2832 EPB =
-1609.3322
1328c1328
< ECAVITY = 38.8528 EDISPER = 0.
> ECAVITY = 39.1489 EDISPER = 0.
1332c1332
< 1 -3.0345E+3 1.6433E+1 8.6691E+1 C 1030
> 1 -2.6360E+3 1.6488E+1 8.6861E+1 C 1030
1334c1334
< VDWAALS = -546.2276 EEL = -4637.2832 EPB =
-2007.5694
> VDWAALS = -546.2276 EEL = -4637.2832 EPB =
-1609.3794
1336c1336
< ECAVITY = 38.8528 EDISPER = 0.
> ECAVITY = 39.1489 EDISPER = 0.
1340c1340
< EGB = -2007.5694 ESURF = 0.
> EGB = -1609.3794 ESURF = 0.
Any idea why the sander_pbsa_decres test is failing?
I would appreciate any suggestions how to fix this problem.
Thank you very much!
Shan-Ho
-----------------------------
Shan-Ho Tsai
GACRC/EITS, University of Georgia, Athens GA
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Received on Wed Sep 03 2014 - 13:00:02 PDT
