Dear Justin and Berk, Thank you very much for the hint. Unfortunately, upgrade to 4.5.3 version doesn't solve the problem, diagnostic is still the same: ============================== Program g_energy_d, VERSION 4.5.3
Source code file: ../../../src/gmxlib/enxio.c, line: 422 Fatal error: Energy names magic number mismatch, this is not a GROMACS edr file For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors =============================== Do you think there could be any way to overcome this problem apart from running the job in parts? Many thanks in advance, Mikhail > Dear gromacs users, > > > > I am facing the following problem while running gromacs 4.5.1 at > BlueGene/P supercomputer. > > > > The job is submitted by the following script file: > > > > #!/bin/sh > > # > > # @ account_no = xxx > > # @ job_name = NVT1 > > # @ job_type = bluegene > > # @ output = $(job_name).$(jobid).out > > # @ error = $(job_name).$(jobid).err > > # @ environment = COPY_ALL; > > # @ wall_clock_limit = 24:00:00 > > # @ notification = always > > # @ bg_size = 64 > > # @ queue ?/mpirun -cwd $PWD -mode VN -np 256 -exe ?/mdrun_bgp_d -args > "-deffnm nvt1 -dds 0.5 -cpi nvt1.cpt -append" > > > > > > And it is running perfectly fine. I can analyze the data using g_energy > etc. But if after the run is finished I increase the number of time > steps and submit run again or resubmit it after a crash (killed manually > or due to 24 hours wall clock limit), using the same script provided > above, the run itself looks fine, at least .log file looks as it should > but when I try to analyze .edr file with g_energy tool I obtain the > following error message: > > ------------------------------------------------------- > > Program g_energy_d, VERSION 4.5.1 > > Source code file: ../../../src/gmxlib/enxio.c, line: 409 > > > > Fatal error: > > Energy names magic number mismatch, this is not a GROMACS edr file For > more information and tips for troubleshooting, please check the GROMACS > website at http://www.gromacs.org/Documentation/Errors > > ------------------------------------------------------- > > > > I would really appreciate any hint on this subject. > This was a Gromacs bug in versions 4.5.1 and 4.5.2. Please upgrade to version 4.5.3. http://www.gromacs.org/About_Gromacs/Release_Notes/Versions_4.5.x -Justin > > > Many thanks in advance. > > Mikhail. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists
