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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal><span style='font-weight:normal'>Dear gromacs users,<o:p></o:p></span></p><p class=MsoNormal><span style='font-weight:normal'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-weight:normal'>I am facing the following problem while running gromacs 4.5.1 at BlueGene/P supercomputer.<o:p></o:p></span></p><p class=MsoNormal><span style='font-weight:normal'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-weight:normal'>The job is submitted by the following script file:<o:p></o:p></span></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoPlainText>#!/bin/sh<o:p></o:p></p><p class=MsoPlainText>#<o:p></o:p></p><p class=MsoPlainText># @ account_no = xxx<o:p></o:p></p><p class=MsoPlainText># @ job_name = NVT1 <o:p></o:p></p><p class=MsoPlainText># @ job_type = bluegene <o:p></o:p></p><p class=MsoPlainText># @ output = $(job_name).$(jobid).out <o:p></o:p></p><p class=MsoPlainText># @ error = $(job_name).$(jobid).err <o:p></o:p></p><p class=MsoPlainText># @ environment = COPY_ALL; <o:p></o:p></p><p class=MsoPlainText># @ wall_clock_limit = 24:00:00<o:p></o:p></p><p class=MsoPlainText># @ notification = always <o:p></o:p></p><p class=MsoPlainText># @ bg_size = 64 <o:p></o:p></p><p class=MsoPlainText># @ queue …/mpirun -cwd $PWD -mode VN -np 256 -exe …/mdrun_bgp_d -args "-deffnm nvt1 -dds 0.5 -cpi nvt1.cpt -append"<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><span style='font-weight:normal'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-weight:normal'>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:<o:p></o:p></span></p><p class=MsoNormal><span style='font-weight:normal'> <o:p></o:p></span></p><p class=MsoPlainText>-------------------------------------------------------<o:p></o:p></p><p class=MsoPlainText>Program g_energy_d, VERSION 4.5.1<o:p></o:p></p><p class=MsoPlainText>Source code file: ../../../src/gmxlib/enxio.c, line: 409<o:p></o:p></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoPlainText>Fatal error:<o:p></o:p></p><p class=MsoPlainText>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 <a href="http://www.gromacs.org/Documentation/Errors">http://www.gromacs.org/Documentation/Errors</a><o:p></o:p></p><p class=MsoPlainText>-------------------------------------------------------<o:p></o:p></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoPlainText><span style='font-weight:normal'>I would really appreciate any hint on this subject.<o:p></o:p></span></p><p class=MsoPlainText><span style='font-weight:normal'><o:p> </o:p></span></p><p class=MsoPlainText><span style='font-weight:normal'>Many thanks in advance.<o:p></o:p></span></p><p class=MsoPlainText><span style='font-weight:normal'>Mikhail.<o:p></o:p></span></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p></div></body></html>