Hi all:<br> I want to run a group of simulations which are weakly coupled, like REMD,but with different algorithm. I find there is a data structure called 'gmx_multisim_t' whose definition is below:<br> typedef struct {<br>
int nsim;<br> int sim;<br> MPI_Group mpi_group_masters;<br> MPI_Comm mpi_comm_masters;<br> /* these buffers are used as destination buffers if MPI_IN_PLACE isn't<br> supported.*/<br> mpi_in_place_buf_t *mpb;<br>
} gmx_multisim_t;<br><br>Then I have three questions:<br>1. If a command line is writen as for GROMACS 4.0 and a seires of input .tpr files is named as <code>'prefix_0.tpr</code>, <code>prefix_1.tpr</code> ... <code>prefix_9.tpr</code>',<br>
[...] $ <code>mpirun -np 10 mdrun -s prefix_.tpr -multi </code><em>(number of steps)</em> <em>(followed by output options)</em><br>Are those simulation are mutually independent? ( Attention no -replex here !)<br>2. I know Gromacs from 4.0version have a ablility that each replica can be parallelly simulated. Then I want to know if they are intra-commucation for each replica and inter-communication between replicas.<br>
3. What is the means of 'nsim','sim','mpi_group_masters' and 'mpi_comm_masters' in the above structure?<br><br>Thank you for your <span class="enfont">patience£¡</span>