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