Dear gmx users, I am using a current CVS version of Gromacs and using the newly introduced options for simulations with walls. I am facing the following two problems.
I get the following errors while using paralled version of mdrun compiled with openmpi. mpirun -np 4 mdrun_d_mpi -np 4 -v -deffnm EQUI1 ***** Program mdrun_d_mpi, VERSION 3.3.99_development_20070720 Source code file: gmx_parallel_3dfft.c, line: 90 Fatal error: nx (50) and ny (50) must be divisible by the number of nodes (4). ******* I am using a cubic box of 5nm and grid spacing is 0.1. The simulations runs fine if i use 5 nodes I am using a machines with 2 dual xeon processors so -np 4 is more appropriate for my sytems. Is there any way to use -np 4 without changing the gridspacing or box size? second question is regarding wall_denstiy option. As i understood from the manual the wall density is a number density in units of number/nm2 in case of 10-4 potential and is number/nm3 in case of 9-3 potential. please correct me if i am wrong. Thank you in advance With Regards, Gurpreet _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
