Hi,<br><br>I have installed MPICH2 in order to use it in gromacs . But with the mdrun_mpi mdrun -s prefix_.tpr -multi 5 -replex 100<br> command , I am getting the following error :-<br><br>Fatal error:<br>The number of nodes (1) is not a multiple of the number of simulations (5)<br>
For more information and tips for troubleshooting, please check the GROMACS<br>website at <a href="http://www.gromacs.org/Documentation/Errors">http://www.gromacs.org/Documentation/Errors</a><br>-------------------------------------------------------<br>
<br>"Look at these, my work-strong arms" (P.J. Harvey)<br><br>Halting program mdrun_mpi<br><br>gcq#345: "Look at these, my work-strong arms" (P.J. Harvey)<br><br>application called MPI_Abort(MPI_COMM_WORLD, -1) - process 0<br>
<br>Does it mean that the installation is not correct or MPI is not able to recognize all the 4 cores of my CPU.<br><br>I check the installation of MPICH2 with this command : [root@BHARATPC mpich2-1.4.1p1]# mpiexec -n 4 ./examples/cpi<br>
Here's its output :-<br>Process 0 of 4 is on BHARATPC<br>Process 1 of 4 is on BHARATPC<br>Process 2 of 4 is on BHARATPC<br>Process 3 of 4 is on BHARATPC<br>pi is approximately 3.1415926544231239, Error is 0.0000000008333307<br>
wall clock time = 0.000450<br><br>Can anybody tell me the reason for the first error ?<br><br><br><br clear="all"><br>-- <br>Bharat<br><br>