Dear Mark and all: Dr. Mark Abraham wrote: > > and set the environment variable? > > You'd only have learned to do this if you'd used a debugger to step > through the flow of the code. I highly recommend that procedure. > init_forcerec() checks an environment variable and triggers the use of > generic kernels accordingly. Various other environment variables have > various other effects there and deeper in the code. Thanks a lot of the great info. I'd found the environment variable is GMX_NB_GENERIC. By setting this, my modification code was activated and the LJ potential outputs were turned from negative to positive values (since the LJ was truncated till its repulsive part).
> > How can I do the recognision > > Find the part of the code that triggers that error message, examine what > circumstances and data structures trigger it and modify suitably. Then > look where else that data structure is used and adapt as necessary. For this, I still could not figured out. The variable eNBF_NR limits the case number in the routin topio.c, but I could not find how the variable was defined. I'll try more. Thanks a lot again. Makoto Yoneya, Dr. http://staff.aist.go.jp/makoto-yoneya/ -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
