Hello,
I'm facing a problem with LAMMPS user package, USER-MISC, which I need for
fourier style dihedral potential. I ran LAMMPS using the example scripts
and it works well on the cray machine. But when I add fourier dihedral,
I'm getting the following errors
craype-x86-skylake requires cce/8.6 or later, intel/15.1 or later, or
gcc/6.1 or later
craype-x86-skylake requires cce/8.6 or later, intel/15.1 or later, or
gcc/6.1 or later
lammps/16mar18/gcc-7.2.0(84):ERROR:105: Unable to locate a modulefile
for 'craype-x86-skylake'
cray-mpich/7.7.0 requires craype/1.00 or later
cray-mpich/7.7.0 requires craype/1.00 or later
_pmiu_daemon(SIGCHLD): [NID 00212] [c1-0c0s5n0] [Mon Nov 26 18:01:19
2018] >> PE RANK 17 exit signal Segmentation fault
[NID 00212] 2018-11-26 18:01:19 Apid 383183: initiated application
termination
All the above modules are included while compiling LAMMPS. Some points to
note about the error are as follows,
(1) The input script works perfectly well in non-cray cluster, in parallel.
(2) In cray machine, the input script works well in single processor.
(3) In cray machine, LAMMPS with example scripts works with multiple
processors (I checked it with in.shear in example folder)
For checking, I recompiled LAMMPS (in serial mode this time) and found
some difference in std output.
The following is for cray machine
Compiling LAMMPS for machine serial
make[1]: Entering directory
'/home/PolymerSimulationLab/raghurame/packages/lammps-12Dec18/src/Obj_serial'
cc -O -o fastdep.exe ../DEPEND/fastdep.c
Makefile:112: recipe for target 'fastdep.exe' failed
The following is for local machine, for comparison
Compiling LAMMPS for machine serial
make[1]: Entering directory
'/home/raghuram/Documents/packages/lammps-serial/lammps-12Dec18/src/Obj_serial'
cc -O -o fastdep.exe ../DEPEND/fastdep.c
If it'd help, I've full std output from compilation on cray machine, I've
error files, LAMMPS input script and log files.
NOTE: I used lammps-12Dec18 initially. But tried the same with
lammps-16Mar18 and lammps-17Nov16 as well.
In short: LAMMPS USER-MISC package works with serial mode in cray XC50,
but not in parallel mode.
Any help would be great, thanks in advance!