Re: [gmx-users] error sharing libraries...gromacs error

Hi, That command doesn't compile with the gcc compiler, does it? I already suggested what to do ;-) Mark On Tue, Sep 12, 2017 at 2:28 PM Vidya R wrote: > Hi, > > I now use > > export MPIRUN="/usr/mpi/gcc/openmpi-1.2.8/bin" > > But, how to fix that error? > > Thanks, >

Re: [gmx-users] error sharing libraries...gromacs error

Hi, I now use export MPIRUN="/usr/mpi/gcc/openmpi-1.2.8/bin" But, how to fix that error? Thanks, Vidya.R On Tue, Sep 12, 2017 at 5:42 PM, Mark Abraham wrote: > Hi, > > If you're trying to use the PGI compilers, then please don't because the > C++ performance is

Re: [gmx-users] error sharing libraries...gromacs error

Hi, If you're trying to use the PGI compilers, then please don't because the C++ performance is very poor. We recommend latest gcc or intel. Otherwise, configure GROMACS so that it uses the wrapper compilers when buildling, e.g. cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpic++ etc.

[gmx-users] error sharing libraries...gromacs error

Hi, I give these commands PATH=$PATH:"/usr/local/gromacs/bin/" export GMXLIB=/usr/local/gromacs/share/gromacs/top export LD_LIBRARY_PATH=/usr/lib export MPIRUN="/usr/mpi/pgi/openmpi-1.2.8/bin/mpirun" export