Checking old LAMMPS

Please keep the list in the loop.

The MPI lib is not part of LAMMPS, it is

part of your system. So “where is it” is wherever
you installed it or wherever it is bundled in

your system, e.g. /usr/lib or /usr/local/lib.

You can easily install MPI yourself, e.g. MPICH or

OpenMPI or Mvapich, then put lines in your

src/MAKE/Makefile.foo to use that lib. Section_start.html

of the doc pages explains how to do it.

Steve

Please keep the list in the loop.

The MPI lib is not part of LAMMPS, it is
part of your system. So “where is it” is wherever
you installed it or wherever it is bundled in
your system, e.g. /usr/lib or /usr/local/lib.

You can easily install MPI yourself, e.g. MPICH or
OpenMPI or Mvapich, then put lines in your
src/MAKE/Makefile.foo to use that lib. Section_start.html
of the doc pages explains how to do it.

But it is usually better to use the system provided mpi library as it may optimized and configured for the machine you are on. If you have a fast interconnect it is essential.

Also you have to make certain to use the mpirun or mpiexec command that comes with the mpi library you use for compiling lammps. Otherwise you may not be running in parallel. Check you output carefully.

Axel

Thank you!
At the end my server has mpicc for the Intel® MPI Library 4.0 Update 3 for Linux, so I updated the libraries in the make file and proceed to make lammps for linux, making meam by make -f Makefile.ifort, in poems make -f Makefile.icc, reax by make -f Makefile.ifort, then in /src make yes-standard and no-cuda when building it I got errors with the voronoi and kim packages, as indicated in other post I skipped those packages by make no-, after that lmp_linux was created succesfully, but now I have another problem, my script uses the command
fix 1 all box/relax aniso 0.0
when running the simulation I obtain the ERROR: Invalid fix style (…/modify.cpp:731), looking for the possibilities I found a post where says that perhaps the misc package was not included, I double checked and even compiled again and still the problem persist, I have run this script in the lammps version for windows without problem so I think the sintax is not the problem.

What can be wrong?
I changed this options to my make file

CC = mpiicc
LINK = mpiicc

MPI_INC = -I/opt/intel/impi/4.0.3.008/intel64/include -DMPICH_IGNORE_CXX_SEEK
MPI_PATH =
MPI_LIB =

Again thank you so much for your help.

Mario Muralles

Thank you!
At the end my server has mpicc for the Intel® MPI Library 4.0 Update 3 for Linux, so I updated the libraries in the make file and proceed to make lammps for linux, making meam by make -f Makefile.ifort, in poems make -f Makefile.icc, reax by make -f Makefile.ifort, then in /src make yes-standard and no-cuda when building it I got errors with the voronoi and kim packages, as indicated in other post I skipped those packages by make no-, after that lmp_linux was created succesfully, but now I have another problem, my script uses the command
fix 1 all box/relax aniso 0.0
when running the simulation I obtain the ERROR: Invalid fix style (…/modify.cpp:731), looking for the possibilities I found a post where says that perhaps the misc package was not included, I double checked and even compiled again and still the problem persist, I have run this script in the lammps version for windows without problem so I think the sintax is not the problem.

Which windows version of lammps? The one from the Sandia download page is quite old. In any case, the error message would be different with a syntax error.

A better way to check whether a feature is compiled into a specific executable is to use the -h flag and check that list.

Another option could be a typo or a non-ASCII character from using cut and paste from a webpage.

and no-cuda when building it I got errors with the voronoi and kim packages,
as indicated in other post I skipped those packages by make no-, after that

I cannot find that post. Could you please repost the compile errors
you get with the voronoi package?
Cheers,
Daniel

Hello,
I am sorry, I had looked for the post but I can’t find it, I looked for the error using the description in the log which I didn’t save, I didn’t put too much emphasis on solving the problem because I didn’t need those packages, sorry for not being more helpful, good luck with building it, if I can help in something else just write me,

Mario Muralles