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Carlo Camilloni

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06/10/2019

10:22 PM GROMACS Bug #2972 (Closed): small bug in anaeig when comparing two eigenvector files
is src/gromacs/gmxana/gmx_anaeig.cpp
1172: neig2 = DIM*neig2;
should be
1172: neig2 = std::min(nvec2, DIM*neig2)...

07/20/2018

10:47 AM GROMACS Bug #2554: write lowest energy coordinates fail with CG
The current patch does not solve the problem, furthermore I compiled also a scalar version of the code and I still ge...

07/18/2018

09:03 AM GROMACS Bug #2554: write lowest energy coordinates fail with CG
Is there any comment about this? Is rather limiting to not be able to use CG minimisation...

06/15/2018

08:43 AM GROMACS Bug #2554: write lowest energy coordinates fail with CG
More info: this happened on my Mac with native clang compilers and open-mpi 2.1.3
running it with or without -nb cpu...

06/14/2018

04:09 PM GROMACS Bug #2554 (Closed): write lowest energy coordinates fail with CG
Step 405, Epot=-8.872469e+04, Fnorm=7.410e+00, Fmax=7.881e+01 (atom 3770)
writing lowest energy coordinates.
--...

05/21/2018

11:38 PM GROMACS Bug #2504: gromacs 2018.1 doesn't run on KNL
Great, thanks!
10:50 PM GROMACS Bug #2504: gromacs 2018.1 doesn't run on KNL
yes your fix (patch set 2) works
10:19 PM GROMACS Bug #2504: gromacs 2018.1 doesn't run on KNL
Changing SIMD_AVX_512_CXX_SUPPORTED in the CMakeCache.txt file to 0 makes it work!
About the gdb output it was no...
09:52 PM GROMACS Bug #2504: gromacs 2018.1 doesn't run on KNL
I don't know if it is of any help, but recompiling with openmpi and RelWithDebInfo and running it inside GDB I get
...
05:07 PM GROMACS Bug #2504: gromacs 2018.1 doesn't run on KNL
I know, anyway for completeness
Compiled in debug mode it works
Compiled in RelWithDebInfo it doesn’t and unf...

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