UT theoretical chemistry code forum

Thank you very much!

Following are bottom lines of 01/OUTCAR and 02/OUTCAR, respectively. 01/OUTCAR NEBV Params: ispring,spring,spring2,spower,efirst,elast NEBV Params: 2 5.00000000000000 7.00000000000000 1.00000000000000 -103.432770000000 -102.294564000000 NEB: DOING NEB! NEBD: energy_flag_prev,next: F T NEBD: Only nex...

Floating point exception was encountered in NEB calculation. Following lines are output information: (where ******* stand for omitting lines) Sender: LSF System <lsfadmin@sigma-x5> Subject: Job 37425: <prun /home1/phydig/lsh/vasp/bin/V7> Exited ******** The output (if any) follows: running on 16 nod...

The parallel version of VASP can be compiled successfully on my system. However, when running VASP will abort immediately after it is started due to “LAPACK: Routine ZPOTRF failed!” I have fixed this problem by lowering the optimization level of mpi.F. Since the NEB method essentially requires paral...

Thanks a lot for your kind help. Since on my system it provides command mpijob instead of mpirun. And the reference manual tells me that the parallel and serial jobs should be submitted in the same way. I tried to submit my task like this: bsub -q rms –n 16 prun ~/bin/vasp Then the top lines of OUTC...

Thank you very much for your reply. It seems that only 1 processor performing the task. But when I type bjbos command, 16 CPUs are listed: JOBID USER STAT QUEUE FROM_HOST EXEC_HOST JOB_NAME SUBMIT_TIME 37318 phydig RUN rms sigma-x0 sigma-x2 *ijob ./v5 Dec 10 09:36 sigma-x2 sigma-x2 sigma-x2 sigma-x3...

Dear all: When performing NEB calculation I specified IMAGES=2 and created four subfolders named 00, 01, 02, 03, respectively. But I found that only 01/ contained output files, so I doubted that the IMAGES may be changed in the executing. I added some tracking statements to the source file and recom...

Dear all: I have performed some calculations with NEB method these days. Some errors were encountered! I checked the OUTCAR in subfolder 01/. (IMAGES=1) These are the last lines of OUTCAR: NEBV Params: 2 5.00000000000000 7.00000000000000 1.00000000000000 -103.462770000000 -102.541359000000 NEB: DOIN...