My Community

Hi Everyone,

This week I installed vasp 5.2 with intel ifort (11.1), intel mk (11.1) and openmpi 1.3.3 successfully. But when I running it with mpirun I got the following error:

=====================================

vasp.5.2.12 11Nov11 complex

*** An error occurred in MPI_Comm_f2c

*** before MPI was initialized

*** MPI_ERRORS_ARE_FATAL (your MPI job will now abort)

[node1:34810] Abort before MPI_INIT completed successfully; not able to guarantee that all other processes were killed!

======================================

I'm sure I use the same openmpi version to compile and run vasp.

Anybody can give me some hints to solve this problem? Thanks in advance.

Dongshan
<span class='smallblacktext'>[ Edited ]</span>

I got this after:
1. Building a serial binary
2. Editing the makefile to create an MPI parallel binary
3. Performing make

The problem was most of the objects were from the serial run. So were the .f90 files. To fix your VASP binary, go to the VASP directory, rm *.f90 *.o; then rebuild with make