installing lamps

Hi
I got the following message when compiling LAMMPS with the command

make mpi (all packages where installed without any error.

No rule to make target `…/lib/compress/Makefile.lammps’

below is the content of Makefile.lammps in the lammps-8MAr18/lib/compress folder

This file contains the settings to build and link LAMMPS with

support for data compression libraries.

sorry, but i cannot reproduce it.

  • i downloaded the development version from lammps.sandia.gov
  • unpacked the tar archive
  • cd lammps-8Mar18/src/
  • make yes-compress
  • make mpi

…and i get:

[akohlmey src]$ make mpi
make[1]: Entering directory ‘/home/akohlmey/Downloads/lammps-8Mar18/src/Obj_mpi’
cc -O -o fastdep.exe …/DEPEND/fastdep.c
make[1]: Leaving directory ‘/home/akohlmey/Downloads/lammps-8Mar18/src/Obj_mpi’
make[1]: Entering directory ‘/home/akohlmey/Downloads/lammps-8Mar18/src/Obj_mpi’
mpicxx -g -O3 -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -c …/imbalance_neigh.cpp
mpicxx -g -O3 -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -c …/ntopo_improper_all.cpp
mpicxx -g -O3 -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -c …/compute_erotate_sphere.cpp
mpicxx -g -O3 -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -c …/npair_skip.cpp
mpicxx -g -O3 -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -c …/fix_external.cpp
mpicxx -g -O3 -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -c …/math_special.cpp
mpicxx -g -O3 -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -c …/finish.cpp

axel.

Tjanks
I did
make yes-all
make mpi
And I got this error
May be I should do in addition now
make yes-compress
Followed by make mpi
Thanks again
Pascal

Pascal Brault
DR CNRS
INSIS
GREMI UMR7344
CNRS-Université d’Orléans
+33631498790

Tjanks
I did
make yes-all

​make yes-all is rarely a good idea these days. LAMMPS has so many add-on
packages which require libraries that need setup and configuration, that it
is usually better to install them one by one.

so i would follow, make yes-all
with: make no-lib
and: make ps

and then decide which packages to install in addition, that require
libraries. in many cases, you need to install/configure the library before
you can can install compile the corresponding package in the main
installation folder. e.g.:

make lib-voronoi args='-b'​
make yes-voronoi

​more details are in the getting started section of the manual.

​axel.​

Thanks a lot Axel
I will follow your advice
Pascal

Dear Axel
I started again the lammps 8mar18 installation
And did as you recommended.
In fact the packages I need are those installed without external library.
So I proceeded as follows:
make yes-all
make no-lib
make mpi
All goes fine up to the following error :

mpicxx -g -O3 -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 -DLMP_USER_OMP -DLMP_USER_INTEL -I…/…/lib/awpmd/ivutils/include -I…/…/lib/awpmd/systems/interact -I…/…/lib/awpmd/ivutils/include -I…/…/lib/awpmd/systems/interact -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -c …/pair_airebo.cpp
mpicxx -g -O3 -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 -DLMP_USER_OMP -DLMP_USER_INTEL -I…/…/lib/awpmd/ivutils/include -I…/…/lib/awpmd/systems/interact -I…/…/lib/awpmd/ivutils/include -I…/…/lib/awpmd/systems/interact -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -c …/pair_airebo_intel.cpp
…/pair_airebo_intel.cpp:35:10: fatal error: ‘omp.h’ file not found
#include <omp.h>

I guess that invoked omp.h should be pair_airebo_omp.h which is present.
I verify that under src/ there is no omp.h file.
If correct, should I search for omp.h in another directory ? Or should I change #include omp.h by pair_airebo_omp.h in pair_airebo_intel.cpp ?
Thanks a lot
Pascal

Dear Axel
I started again the lammps 8mar18 installation
And did as you recommended.
In fact the packages I need are those installed without external library.
So I proceeded as follows:
make yes-all
make no-lib
make mpi
All goes fine up to the following error :
mpicxx -g -O3 -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 -DLMP_USER_OMP
-DLMP_USER_INTEL -I../../lib/awpmd/ivutils/include
-I../../lib/awpmd/systems/interact -I../../lib/awpmd/ivutils/include
-I../../lib/awpmd/systems/interact -DMPICH_SKIP_MPICXX
-DOMPI_SKIP_MPICXX=1 -c ../pair_airebo.cpp
mpicxx -g -O3 -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 -DLMP_USER_OMP
-DLMP_USER_INTEL -I../../lib/awpmd/ivutils/include
-I../../lib/awpmd/systems/interact -I../../lib/awpmd/ivutils/include
-I../../lib/awpmd/systems/interact -DMPICH_SKIP_MPICXX
-DOMPI_SKIP_MPICXX=1 -c ../pair_airebo_intel.cpp
*../pair_airebo_intel.cpp:35:10: **fatal error: **'omp.h' file not found*
#include <omp.h>
I guess that invoked omp.h should be pair_airebo_omp.h which is present.
I verify that under src/ there is no omp.h file.
If correct, should I search for omp.h in another directory ? Or should I
change #include omp.h by pair_airebo_omp.h in pair_airebo_intel.cpp ?

​this is a bug. you either need to uninstall the USER-INTEL package, add
-fopenmp to the compiler flags, or change pair_airebo_intel.cpp as follows:

diff --git a/src/USER-INTEL/pair_airebo_intel.cpp
b/src/USER-INTEL/pair_airebo_intel.cpp
index 54c505581..b35d0210a 100644
--- a/src/USER-INTEL/pair_airebo_intel.cpp
+++ b/src/USER-INTEL/pair_airebo_intel.cpp
@@ -32,7 +32,9 @@
#pragma offload_attribute(pop)
#endif

+#if defined(_OPENMP)
#include <omp.h>
+#endif
#include <string.h>
#include "pair_airebo_intel.h"
#include "atom.h"

axel.​

Dear Axel
Uninstalling USER-INTEL package by “make no-user-intel” follewed by “make mpi” is successful
Thanks a lot.
Pascal