I am running the in.eam benchmark problem and the latest stable
version (August 2019) with about a million atoms like this:
mpiexec -np 4 ../lmp_intel -in in.eam -v x 2 -v y 4 -v z 4
Doing this requires a total of about 386MB of memory, according to the
"Per MPI rank memory allocation" statement that gets printed out.
(assuming ranks x memory/rank = total memory).
However, when I add "-sf intel" to the command line, the total memory
usage jumps to over 8GB! Moreover, when I try to run on a single
processor, it errors with "Failed to allocate -8168653184 bytes for
array _list_alloc (../memory.cpp:62)".
I am using the Intel 18.0.3 compiler and Intel MPI 2018.3.222. I used
src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi to build LAMMPS with the
USER-INTEL package installed.
Any ideas what's going on?