[Pw_forum] Issue generating trajectory from CP calculation with cppp.x

James Buchwald buchwj at rpi.edu
Wed Aug 27 23:42:20 CEST 2014


I'm having an unusual issue with using cppp.x on Blue Gene/Q to generate 
an atomic trajectory file for XCrySDen.  When I run cppp.x, I 
successfully process the first five frames, but the program crashes on 
frame 6 with the error:

frame    6
"fpmdpp.f90", line 507: 1525-001

The restart file that I am processing is from a calculation in which 50 
steps were taken.  My cppp.x input file is as follows (with truncated 
atomic_number lines to save space in this email):

   prefix = '3-dynamics'
   fileout = '3-dynamics-1'
   output = 'xsf'
   outdir = '/gpfs/u/scratch/QSFC/QSFCbcjm/2aq2aq-aimd/3-dynamics/'
   nframes = 50
   ldynamics = .true.
   ndr = 91
   atomic_number(...) = ...

Any help would be greatly appreciated!


James R. Buchwald
Graduate Student, Physical Inorganic Chemistry
Dept. of Chemistry and Chemical Biology
Rensselaer Polytechnic Institute
Graduate Researcher, Dinolfo Laboratory
(802) 349-5142

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