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