[gmx-users] Installation problem on CRAY XC40----Gromacs-5.0.4

[Satyabrata Das]

Thank you, I will read Cray docs again, presently trying to install with
gcc 4.8 because
4.9 is showing incompatibility error with the available cudatoolkit. It
seems CPU-only
installation is successful. However both built in test case and
regression-test failed with the
following error:

[Tue Mar 31 00:44:27 2015] [c1-0c0s1n1] Fatal error in MPI_Init: Other MPI
error, error stack:
MPIR_Init_thread(506):
MPID_Init(192).......: channel initialization failed
MPID_Init(569).......:  PMI2 init failed: 1

Kindly help,

With best regards,

Satyabrata Das