Hi All,
Has anyone seen really egregious test failures using pmemd.cuda.MPI/cuda5.5
compiled from the GIT tree (updated today)? I'm getting some insane
differences and '***' in energy fields (see below for an example, full test
diffs attached). I do not see this problem with pmemd.cuda/cuda5.5 or
pmemd.cuda.MPI/cuda5.0 (those diffs are attached as well and seem OK). This
was compiled using GNU 4.8.2 compilers.
Not sure if this means anything, but most of the failures seem to be with
PME; the only GB stuff that fails is AMD-related.
Any ideas?
-Dan
---------------------------------------
possible FAILURE: check mdout.tip4pew_box_npt.dif
/mnt/b/projects/sciteam/jn6/GIT/amber-gnu/test/cuda/tip4pew
96c96
< NSTEP = 1 TIME(PS) = 0.002 TEMP(K) = 122.92 PRESS =
42.6
> NSTEP = 1 TIME(PS) = 0.002 TEMP(K) = 128.19 PRESS =
43.5
<snip>
426c426
< NSTEP = 40 TIME(PS) = 0.080 TEMP(K) = 38.69 PRESS =
659.4
> NSTEP = 40 TIME(PS) = 0.080 TEMP(K) = NaN PRESS =
NaN
427c427
< Etot = 18.6535 EKtot = 231.6979 EPtot =
240.1483
> Etot = NaN EKtot = NaN EPtot =
NaN
428c428
< BOND = 0.6316 ANGLE = 1.2182 DIHED =
0.3663
> BOND = ************** ANGLE = 361.5186 DIHED =
5.4026
429c429
< 1-4 NB = 0.8032 1-4 EEL = 1.3688 VDWAALS =
100.3454
> 1-4 NB = ************** 1-4 EEL = ************** VDWAALS =
NaN
430c430
< EELEC = 222.4484 EHBOND = 0. RESTRAINT = 0.
> EELEC = NaN EHBOND = 0. RESTRAINT = 0.
431c431
< EKCMT = 131.0089 VIRIAL = 699.4621 VOLUME =
192.3578
> EKCMT = 1278.0524 VIRIAL = NaN VOLUME =
NaN
432c432
< Density =
0.0030
> Density =
NaN
### Maximum absolute error in matching lines = 2.38e+04 at line 385 field 3
### Maximum relative error in matching lines = 1.55e+01 at line 257 field 3
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Wed Feb 05 2014 - 15:00:03 PST
