[AMBER] problem of srun

From: Albert <mailmd2011.gmail.com>
Date: Wed, 29 May 2019 14:51:46 +0200


I am trying to compile amber 18 in a small cluster, which uses srun instead
of mpi for the system. However, Amber cannot recognize it. It always failed
with messages:

checking for mpxlc... no
checking for cmpicc... no
checking for MPI_Init... no
checking for MPI_Init in -lmpi... no
checking for MPI_Init in -lmpich... no
configure: error: could not find mpi library for --enable-mpi

I am just wondering how shall I specify that the cluster is using srun
instead of mpirun so that Amber know it correctly? Moreover, if I installed
FFTW in somewhere else instead of system default path, how shall I specify
the FFTW path?

thanks a lot

AMBER mailing list
Received on Wed May 29 2019 - 06:00:04 PDT
Custom Search