View source for Compiling LAMMPS

Instructions and tips on compiling LAMMPS.

{{WIP|author=bgo}}

= Flory.usm.edu =

Compiling LAMMPS on {{C|flory.usm.edu}} cluster

== Initial setup ==

Setup environment for using GNU compiler suite, Open MPI, and compilation flags suitable for this cluster and the version of GNU compiler currently installed.

{{Cmd|source /home/bgo/shared/bin/selector-compiler -gq|source /home/bgo/shared/bin/selector-mpi -ofq|export CFLAGS{{=}}"-O3 -pipe --param l1-cache-size{{=}}32 --param l1-cache-line-size{{=}}64 --param l2-cache-size{{=}}15360 -march{{=}}core2 -mcx16 -msahf -mmovbe -maes -mpclmul -mpopcnt -mabm -mbmi -mavx -mtune{{=}}generic"|export CXXFLAGS{{=}}"${CFLAGS}"|export FCFLAGS{{=}}"${CFLAGS}"|export FFLAGS{{=}}"${CFLAGS}"}}

For an explanation of {{C|selector-mpi}} and {{C|selector-compiler}} see [[Initial Setup]].

== Configure LAMMPS for compilation ==

The {{C|Make.py}} script of LAMMPS requires python2.7.

The python script does not accept {{C|CFLAGS}} parameters like {{C|--param l1-cache-line-size{{=}}64}}, and also expects the parameters to NOT have a '-' in front. Therefore, the {{C|CFLAGS}} environmental variable can not be directly used here.

{{Cmd|cd src|python2.7 ./Make.py -png yes -jpg yes -s ffmpeg gzip exceptions -fft fftw3 dir{{=}}/home/bgo/shared/gnu-openmpi -a file -m none -mpi mpi dir{{=}}/home/bgo/shared/gnu-openmpi -cc /home/bgo/shared/gnu-openmpi/bin/mpiCC -flags CCFLAGS add 12 O3 march{{=}}core2 mcx16 msahf mmovbe maes mpclmul mpopcnt mabm mbmi mavx mtune{{=}}generic -j 8|make yes-all|make no-{GPU,KIM,KOKKOS,VORONOI} no-USER-{ATC,AWPMD,OMP,QUIP,H5MD,SMD,VTK} }}

The {{C|CFLAGS}} parameters that could not be specified on the command line can be manually added to  {{Path|MAKE/MINE/Makefile.auto}}.

== Compiling LAMMPS Libraries ==

{{Cmd|python2.7 ./Make.py -j 8 -colvars make{{=}}g++ -a lib-colvars|python2.7 ./Make.py -j 8 -meam make{{=}}gfortran -a lib-meam|python2.7 ./Make.py -j 8 -poems make{{=}}g++ -a lib-poems|python2.7 ./Make.py -j 8 -qmmm make{{=}}gfortran -a lib-qmmm|python2.7 ./Make.py -j 8 -reax make{{=}}gfortran -a lib-reax }}

== Compiling LAMMPS ==

=== Standalone Binary (Executable) ===

{{Cmd|make clean-all|make -j7 auto|cp src/lmp_auto /home/bgo/shared/gnu-openmpi/bin/lmp}}

=== Library ===

Add {{C|-L/home/bgo/packages/lib}} to {{C|FFT_PATH}} in {{Path|MAKE/MINE/Makefile.auto}} so that libpython2.7.so can be found when linking. Any of the {{C|*_PATH}} variables will work, I just chose {{C|FFT_PATH}} because that was closest to where my cursor was at the time!

==== Shared Library ====

{{Cmd|make clean-all|make -j7 mode{{=}}shlib auto}}

==== Static Library ====

{{Cmd|make clean-all|make -j7 mode{{=}}lib auto}}

[[Category:Tutorials]]