[gmx-users] Gromacs 2016.3 FLOATING-POINT EXECPTION/DIVIDE-BY_ZERO errors

Rainer Rutka rainer.rutka at uni-konstanz.de
Tue Sep 5 11:54:15 CEST 2017

My name is Rainer. I am one of the module-/SW-maintainers
for the bwHPC-C5-project. "http://www.bwhpc-c5.de/en/index.php"

Since a couple of time we can't run Gromacs 2016.n on
our clusters. Here's one of the errors we received from
one of the users:

I am using Gromacs on BwUniCluster for few months and I performed 
molecular Dynamics Simulations without any problem until the end of 
July. Since August, I cannot prepare the input file and if I prepare 
them elsewhere, the simulation crash although it was the same that the 
ones which perfectly worked few days before. It seems that I have not 
such problem smaller systems with less atoms.

uc1n997:43275] *** Process received signal ***
[uc1n997:43275] Signal: Floating point exception (8)
[uc1n997:43275] Signal code: Integer divide-by-zero (1)
[uc1n997:43275] Failing at address: 0x42fd74
[uc1n997:43275] [ 0] /usr/lib64/libpthread.so.0(+0xf5e0)[0x2b65e89805e0]
[uc1n997:43275] [ 1] gmx_mpi_d(__svml_idiv4_h9+0x64)[0x42fd74]
[uc1n997:43275] [ 2] 
[uc1n997:43275] [ 3] 
[uc1n997:43275] [ 4] 
[uc1n997:43275] [ 5] 
[uc1n997:43275] [ 6] gmx_mpi_d(main+0xbc)[0x40c13c]
[uc1n997:43275] [ 7] 
[uc1n997:43275] [ 8] gmx_mpi_d[0x40bfb9]
[uc1n997:43275] *** End of error message ***

Gromacs 2016.3 was build this way (excerpt):

# #(3) Load required modules for build process
module load compiler/intel/16.0
module load mpi/openmpi/2.1-intel-16.0
module load numlib/mkl/11.3.4
module load devel/cmake/3.3.2
# double precission
make 2>&1 | tee ${LOG_DIR}/make_double.out
make install 2>&1 | tee ${LOG_DIR}/make-install_double.out


Thanx in advance.


Rainer Rutka
University of Konstanz
Communication, Information, Media Centre (KIM)
  * High-Performance-Computing (HPC)
  * KIM-Support and -Base-Services
Room: V511
78457 Konstanz, Germany
+49 7531 88-5413

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