Hello,
could you try running first with an unmodified version of GROMACS, so we
can check if the PLUMED modifications are responsible for the crashes
(unlikely for the tools, but we need to make sure)?
If the vanilla versions are still crashing, can you supply us with some
log files and input files/run scripts for the failures and open a new
issue on redmine.gromacs.org?
Also, can you share the full CMakeConfig file?
Cheers
Paul
On 05/11/2019 21:10, Daskalakis Vangelis wrote:
Dear all,
I am running Mac OS Catalina 10.15.1 (Xcode 11.2 11B52). I have
successfully compiled several versions of Gromacs (5.1.5, 2018.8, or
2019.4) patched with plumed (v.2.4.6 for 5.1.5, or v.2.5.3 for 2018/2019
versions). The compilations are completed without any errors, employing the
configuration:
# cmake .. -DGMX_BUILD_OWN_FFTW=ON -DGMX_MPI=on
-DCMAKE_INSTALL_PREFIX:PATH=/usr/local/gromacs -DCXX="$MPICXX"
For example Gromacs v. 5.1.5 (but the same is happening on the other
versions), I get segmentation faults, when I just run some tools, like:
[MacBook-Pro:33466] *** Process received signal ***
[MacBook-Pro:33466] Signal: Segmentation fault: 11 (11)
[MacBook-Pro:33466] Signal code: (0)
[MacBook-Pro:33466] Failing at address: 0x0
[MacBook-Pro:33466] [ 0] 0 libsystem_platform.dylib
0x00007fff69e47b1d _sigtramp + 29
[MacBook-Pro:33466] [ 1] 0 libdyld.dylib
0x00007fff69c3730e dyld_stub_binder + 282
[MacBook-Pro:33466] [ 2] 0 libgromacs_mpi.1.5.0.dylib
0x000000010dd60f2e _ZN3gmx24CommandLineModuleManager3runEiPPc + 798
[MacBook-Pro:33466] [ 3] 0 gmx_mpi
0x000000010dcc39d1 main + 129
[MacBook-Pro:33466] [ 4] 0 libdyld.dylib
0x00007fff69c462e5 start + 1
[MacBook-Pro:33466] [ 5] 0 ???
0x0000000000000002 0x0 + 2
[MacBook-Pro:33466] *** End of error message ***
zsh: segmentation fault gmx_mpi trjconv
switching MPI support on/ off on the configuration/ compilation stage does
not change the situation. Some tools are running smoothly, as editconf.
However others, have segmentation faults. Grompp is running on v.5.1.5, but
gives a segmantation fault on v. 2019.4.
I would appreciate some help,
thank you,
Vangelis.
--
Paul Bauer, PhD
GROMACS Release Manager
KTH Stockholm, SciLifeLab
0046737308594
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