I am trying to obtain the component frames from a dcd production trajectory in charmm_45_lite, a task that that I have performed successfuly with previous charmm versions. In this case I obtain an error message (illegal seek in some fortran routine). I have attached a screen snapshot of the error (see file error1), the input file (dcd2crd1.inp) and the output file (slurm_6492870.out) in a zipped directory. Thanks in advance for your help, Daniel Sussman Villaverde USC, Spain
You HAVE to run charmm using the explicit specification of the input file (ie, do not use stdin redirection "<") since most MPI implementations cannot handle a file rewind. The CHARMM GOTO command results in a rewind operation.
charmm_45_lite -i dcd2crd.inp
Lennart Nilsson Karolinska Institutet Stockholm, Sweden