Hi Szilárd ,
To 7) this step avoids the error reported at the following link by using Marks'
workaround:
http://gromacs.5086.x6.nabble.com/mdrun-I-O-or-system-error-No-such-file-or-directory-td5013900.html#a5013901
As far as finding the FFTW library is concerned, I agree that the paths
Dear All,
The latest update of the cygwin OpenMPI packages (version 1.7.4-2) is fully
compatible with a Gromacs 4.6.5 installation.
Approach: update cygwin packages, then run Gromacs regression tests
Result: all tests passed
Regards,
Chris Wagner
- Original Message -
From:
Hi Chris,
I've got a few questions/comments.
7) -DCMAKE_INSTALL_PREFIX=/cygdrive/c/Gromacs465 is the installation
directory -DGMX_MPI=OFF With the second installation 10) to 13) you will
replace the non-mpi mdrun.exe with one that can run on multiple cores. If you
omit this step, the
On 13.03.2014 13:25, Szilárd Páll wrote:
7) -DCMAKE_INSTALL_PREFIX=/cygdrive/c/Gromacs465 is the installation
directory -DGMX_MPI=OFF With the second installation 10) to 13) you will replace the
non-mpi mdrun.exe with one that can run on multiple cores. If you omit this step, the
generated
Please make sure to use the OpenMPI cygwin package 1.7.1-2
When I installed the latest upgrade, MPI troubles occurred and Gromacs mdrun
was broken.
Details:
The troubles were:
1) MPI installation was no longer detected by cmake (when I tried rebuilding)
2) could no longer execute mpirun nor
