<div dir="ltr">Hi Jörg,<div> </div><div>to me this error message</div><div> </div><div>Trying to move ./WFN_restart.wfn.bak-1 to ./WFN_restart.wfn.bak-2. rename returned status: -1 </div><div> </div><div>looks suspicious. I would expect the wavefunction files to have some prefixes indicating which replica etc. Maybe several MPI processes are trying to get a file lock on the same file?</div><div> </div><div>Have you changed the names of any restart files / output file names etc in you input file?</div><div> </div><div>Matt On Monday, February 27, 2017 at 10:23:09 PM UTC, sassy wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Dear all, I am trying to do a CI-NEB calculation but after the first step the calculation crashed which this error message: NEB| Building initial set of coordinates. END ******************************************************************************* BAND TYPE = CI- NEB BAND TYPE OPTIMIZATION = SD STEP NUMBER = 0 RMSD DISTANCE DEFINITION = T NUMBER OF NEB REPLICA = 5 DISTANCES REP = 9.750661 9.750661 9.750661 9.750661 ENERGIES [au] = -648.476382 -647.620195 -646.701277 -647.623017 -648.424927 BAND TOTAL ENERGY [au] = -3238.84579812863058 ******************************************************************************* Trying to move ./WFN_restart.wfn.bak-1 to ./WFN_restart.wfn.bak-2. rename returned status: -1 Problem moving file ------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code.. Per user-direction, the job has been aborted. ------------------------------------------------------- -------------------------------------------------------------------------- mpirun detected that one or more processes exited with non-zero status, thus causing the job to be terminated. The first process to do so was: Process name: [[44988,1],192] Exit code: 1 The SGE error files contains this: cp2k-4.1-avx2.popt:3555 terminated with signal 6 at PC=2ad95d2c35f7 SP=7ffe9c0dbcf8. (I have omitted the backtrace) I am using 256 cores and this is the relevant part of my input file: @SET BAND_TYPE NEB &MOTION &PRINT &VELOCITIES OFF &END &END &BAND NPROC_REP 32 @IF ( ${BAND_TYPE} == NEB ) BAND_TYPE CI-NEB K_SPRING 0.2 ROTATE_FRAMES T &CI_NEB NSTEPS_IT 5 &END @ENDIF @ENDIF NUMBER_OF_REPLICA 5 &CONVERGENCE_CONTROL MAX_FORCE 0.001 RMS_FORCE 0.0005 &END &OPTIMIZE_BAND OPTIMIZE_END_POINTS F OPT_TYPE DIIS &DIIS MAX_STEPS 200 N_DIIS 7 NO_LS STEPSIZE 0.5 MAX_STEPSIZE 1.0 &END &END &REPLICA COORD_FILE_NAME files/start-A.xyz &END &REPLICA COORD_FILE_NAME files/final-C.xyz &END &PROGRAM_RUN_INFO &END &CONVERGENCE_INFO &END &END BAND &END MOTION Could anybody point me in the right direction here? I am trying to get these calculations done for some time now and I am still stuck. I have checked the cluster with a different input file which I know works and so I got some confidence it is not a cluster problem. Anybody any ideas? Please let me know if you need more informations. All the best from London Jörg -- ************************************************************* Dr. Jörg Saßmannshausen, MRSC University College London Department of Chemistry 20 Gordon Street London WC1H 0AJ email: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="AGVvriP5AwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">j.sas...@ucl.ac.uk</a> web: <a href="http://sassy.formativ.net" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fsassy.formativ.net\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNE9o9WkpTCH9I54nkUfQDVTZ3MyXg';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fsassy.formativ.net\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNE9o9WkpTCH9I54nkUfQDVTZ3MyXg';return true;">http://sassy.formativ.net</a> Please avoid sending me Word or PowerPoint attachments. See <a href="http://www.gnu.org/philosophy/no-word-attachments.html" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.gnu.org%2Fphilosophy%2Fno-word-attachments.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEjON8UjWwcCChP9-0mlwmJs_iU7g';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.gnu.org%2Fphilosophy%2Fno-word-attachments.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEjON8UjWwcCChP9-0mlwmJs_iU7g';return true;">http://www.gnu.org/philosophy/no-word-attachments.html</a> </blockquote></div></div>