[gmx-users] Run test in parallel

[Yang Ye]

I would guess that you have got gromacs installed correctly from the
two-process tests.

The failure of eight-core test may depends how you start your MPI daemon
or other factors that mdrun could be not running at all. Paste your log
file from eight-core test or just wait for some one has experience with
OpenMPI.

Regards,
Yang Ye

ikedaike wrote:
> Hi
>
> I built GROMACS-3.3.3 with GCC-3.4.6 and OpenMPI-1.2.5 on CentOS
> 4.5(Intel Core2 Duo).
> I tested with gmxtest-3.3.3 and all tests passed in non-parallel.
> However, when I tested in parallel, I encountered the following messages.
>
> [Use 2 Cores]
> % ./gmxtest.pl -np 2 all
> Will test on 2 processors
> All 16 simple tests PASSED
> FAILED. Check files in dec+water
> 1 out of 14 complex tests FAILED
> All 63 kernel tests PASSED
> Error not all 45 pdb2gmx tests have been done successfully
> Only 0 energies in the log file
>
> Can I ignore above messages about the pdb2gmx test?
>
> [Use 8 Cores]
> % ./gmxtest.pl -np 8 all
> Will test on 8 processors
> FAILED. Check files in angles1
> FAILED. Check files in angles125
> FAILED. Check files in bham
> FAILED. Check files in bonds1
> FAILED. Check files in bonds125
> FAILED. Check files in dih1
> FAILED. Check files in dih125
> FAILED. Check files in g96angles1
> FAILED. Check files in g96angles125
> FAILED. Check files in g96bonds1
> FAILED. Check files in g96bonds125
> FAILED. Check files in imp1
> FAILED. Check files in imp36
> FAILED. Check files in morse
> FAILED. Check files in rb1
> FAILED. Check files in rb125
> 16 out of 16 simple tests FAILED
> FAILED. Check files in acetonitrilRF
> FAILED. Check files in aminoacids
> FAILED. Check files in argon
> FAILED. Check files in butane
> FAILED. Check files in dec+water
> FAILED. Check files in ethyleenglycol
> No topol.tpr file in fe_test. grompp failed
> FAILED. Check files in fe_test
> FAILED. Check files in field
> FAILED. Check files in nacl
> FAILED. Check files in sw
> FAILED. Check files in tip4p
> FAILED. Check files in tip4pflex
> FAILED. Check files in urea
> FAILED. Check files in water
> 14 out of 14 complex tests FAILED
> FAILED. Check files in kernel010
> FAILED. Check files in kernel020
> FAILED. Check files in kernel030
> FAILED. Check files in kernel100
> FAILED. Check files in kernel101
> FAILED. Check files in kernel102
> FAILED. Check files in kernel103
> FAILED. Check files in kernel104
> FAILED. Check files in kernel110
> FAILED. Check files in kernel111
> FAILED. Check files in kernel112
> FAILED. Check files in kernel113
> FAILED. Check files in kernel114
> FAILED. Check files in kernel120
> FAILED. Check files in kernel121
> FAILED. Check files in kernel122
> FAILED. Check files in kernel123
> FAILED. Check files in kernel124
> FAILED. Check files in kernel130
> FAILED. Check files in kernel131
> FAILED. Check files in kernel132
> FAILED. Check files in kernel133
> FAILED. Check files in kernel134
> FAILED. Check files in kernel200
> FAILED. Check files in kernel201
> FAILED. Check files in kernel202
> FAILED. Check files in kernel203
> FAILED. Check files in kernel204
> FAILED. Check files in kernel210
> FAILED. Check files in kernel211
> FAILED. Check files in kernel212
> FAILED. Check files in kernel213
> FAILED. Check files in kernel214
> FAILED. Check files in kernel220
> FAILED. Check files in kernel221
> FAILED. Check files in kernel222
> FAILED. Check files in kernel223
> FAILED. Check files in kernel224
> FAILED. Check files in kernel230
> FAILED. Check files in kernel231
> FAILED. Check files in kernel232
> FAILED. Check files in kernel233
> FAILED. Check files in kernel234
> FAILED. Check files in kernel300
> FAILED. Check files in kernel301
> FAILED. Check files in kernel302
> FAILED. Check files in kernel303
> FAILED. Check files in kernel304
> FAILED. Check files in kernel310
> FAILED. Check files in kernel311
> FAILED. Check files in kernel312
> FAILED. Check files in kernel313
> FAILED. Check files in kernel314
> FAILED. Check files in kernel320
> FAILED. Check files in kernel321
> FAILED. Check files in kernel322
> FAILED. Check files in kernel323
> FAILED. Check files in kernel324
> FAILED. Check files in kernel330
> FAILED. Check files in kernel331
> FAILED. Check files in kernel332
> FAILED. Check files in kernel333
> FAILED. Check files in kernel334
> 63 out of 63 kernel tests FAILED
> Error not all 45 pdb2gmx tests have been done successfully
> Only 0 energies in the log file
>
> I don't know why the all tests failed.
> Could you please give the information about test in parallel ?
>
> Thank you in advance.
>
> Teru
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