Hi,
I am trying to run a parallel DFT geometry optimization of a 225 atoms molecule. The dscf module ends normally but the calculation crashes when calculating the gradient and I get the following error message:
dscf ended normally
0 -------------------------------------FORTRAN server ends
dscf ended normally
dscf ended normally
OPTIMIZATION CYCLE 1
/usr/local/TURBOMOLE/bin/x86_64-unknown-linux-gnu_mpi/grad: line 155: 10682 Segmentation fault $SEQPROG > grad.statistics.parallel
<HP-MPI>: MPI_Send: MPI calls must be made after MPI_Init and before MPI_Finalize
<HP-MPI>: MPI_Send: MPI calls must be made after MPI_Init and before MPI_Finalize
<HP-MPI>: MPI_Send: MPI calls must be made after MPI_Init and before MPI_Finalize
MPI Application rank 1 exited before MPI_Init() with status 15
I have not been able to find in the outputs what is the problem with my calculation.
Is any one familiar with this problem?
Attached are the job.last and grad.statistics.parallel files in case they help,
Thanks a lot in advance,
Regards,
Ines