Dear gmx-users, I have done a test using test suit 4.0.4, and I got some failures as follows.
All 16 simple tests PASSED FAILED. Check files in aminoacids FAILED. Check files in field FAILED. Check files in tip4p FAILED. Check files in water 4 out of 14 complex tests FAILED FAILED. Check files in kernel020 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 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 kernel320 FAILED. Check files in kernel321 FAILED. Check files in kernel322 FAILED. Check files in kernel323 FAILED. Check files in kernel324 16 out of 63 kernel tests FAILED All 45 pdb2gmx tests PASSED My gcc version is 4.1.1, and both gmx 4.0.4 and 4.0.5 get exactly the same failures on my Xeon 8 core based linux. For example, in /kernel/kernel020 checkpot.out gives: -------------------------------------------------------------------------- comparing energy file reference_s.edr and ener.edr There are 39 terms in the energy files There are 12 terms to compare in the energy files LJ-14 step 0: -63.1209, step 0: 6.50742 Potential step 0: -321.601, step 0: -251.972 Files read succesfully -------------------------------------------------------------------------- checkvir.out gives: -------------------------------------------------------------------------- comparing energy file reference_s.edr and ener.edr There are 39 terms in the energy files There are 25 terms to compare in the energy files LJ-14 step 0: -63.1209, step 0: 6.50742 Potential step 0: -321.601, step 0: -251.972 Kinetic En. step 0: 15.0135, step 0: 29.0739 Total Energy step 0: -306.588, step 0: -222.898 Temperature step 0: 1.93226, step 0: 3.74185 Pressure (bar) step 0: -3095.37, step 0: -2497.79 Vir-XX step 0: 1127.45, step 0: 1075.85 Vir-XY step 0: 63.524, step 0: 21.7761 Vir-XZ step 0: -264.813, step 0: -260.354 Vir-YX step 0: 63.5241, step 0: 21.777 Vir-YY step 0: 803.252, step 0: 581.702 Vir-ZX step 0: -264.813, step 0: -260.354 Vir-ZZ step 0: 321.207, step 0: 176.573 Files read succesfully ---------------------------------------------------------------------------- The deviations are obvious. Any suggestion would be appreciate. Thank you. Best Regards, Bert _______________________________________________ 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
