Dear Yang, Thank you for your quick reply.
I checked the log files and then found that the mpirun command cannot find the mdrun(executable) file.. I modified to use the absolute path in the gmxtest.pl and ran it. However some tests still failed. % ./gmxtest.pl -np 8 all Will test on 8 processors FAILED. Check files in angles125 1 out of 16 simple tests FAILED FAILED. Check files in dec+water No topol.tpr file in fe_test. grompp failed FAILED. Check files in fe_test 2 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 error messages? Thank you in advance. Regards, Teru 2008/8/7 Yang Ye <[EMAIL PROTECTED]>: > 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 >> _______________________________________________ >> gmx-users mailing list gmx-users@gromacs.org >> http://www.gromacs.org/mailman/listinfo/gmx-users >> Please search the archive at http://www.gromacs.org/search before posting! >> Please don't post (un)subscribe requests to the list. Use the www >> interface or send it to [EMAIL PROTECTED] >> Can't post? Read http://www.gromacs.org/mailing_lists/users.php >> >> > > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the www interface > or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
