Hi all, Through some helpful comments from pwscf users, I have been able to get the parallel version of the espresso package to compile with lam-mpi and ifort v8.1. I was running into a problem where MPI crashed on multiple processor runs with the following statement
MPI_Allreduce: invalid operation: Invalid argument (rank 0, MPI_COMM_WORLD) Rank (0, MPI_COMM_WORLD): Call stack within LAM: Rank (0, MPI_COMM_WORLD): - MPI_Allreduce() Rank (0, MPI_COMM_WORLD): - main() Marco Fornari suggested changing the following three lines of f_def.h in the include directory from #if defined(__LAM) && ( defined (__LINUX) || defined (__LINUX64) ) #define MPI_REAL8 MPI_DOUBLE_PRECISION #endif to #if defined(__LAM) || ( defined (__LINUX) || defined (__LINUX64) ) #define MPI_REAL8 MPI_DOUBLE_PRECISION #endif When I recompiled the code with this fix, I had no problems running pw.x in parallel on multiple processors. This change might be a good thing to implement in the next version of the espresso package. Thanks again, Derek ################################ Derek Stewart, Ph. D. Scientific Computation Associate 250 Duffield Hall Cornell Nanoscale Facility (CNF) Ithaca, NY 14853 stewart (at) cnf.cornell.edu
