From 139305ec0341650fee7cc49332a57c1934c62443 Mon Sep 17 00:00:00 2001
From: Caubet Serrabou Marc <caubet_m@merlin-l-001.psi.ch>
Date: Thu, 27 Aug 2020 17:42:48 +0200
Subject: [PATCH] Update LAMMPS: from make to cmake, OpenMPI 4.0.4 support,
 2020.3

---
 MPI/lammps/2020/variants |  2 +-
 MPI/lammps/README.txt    |  5 ++++
 MPI/lammps/build         | 64 +++++++++++++++++++---------------------
 3 files changed, 36 insertions(+), 35 deletions(-)
 create mode 100644 MPI/lammps/README.txt

diff --git a/MPI/lammps/2020/variants b/MPI/lammps/2020/variants
index f277c59..f058734 100644
--- a/MPI/lammps/2020/variants
+++ b/MPI/lammps/2020/variants
@@ -1 +1 @@
-lammps/2020.3_merlin6  unstable    gcc/9.3.0 openmpi/4.0.4_slurm b:cmake/3.15.5
+lammps/2020.3_merlin6  unstable    gcc/8.4.0 openmpi/4.0.4_slurm b:cmake/3.15.5
diff --git a/MPI/lammps/README.txt b/MPI/lammps/README.txt
new file mode 100644
index 0000000..7682985
--- /dev/null
+++ b/MPI/lammps/README.txt
@@ -0,0 +1,5 @@
+[27.08.2020] 
+  * With CMake is necessary to have 'python3-virtualenv' installed. Needed for building documentation.
+  * Compilation for version 2020.3 with OMP, GCC v8, OpenMPI v4.0.4 works without the need of specifying '-D LAMMPS_OMP_COMPAT=4'
+    * More details here: https://lammps.sandia.gov/doc/Build_basics.html)
+    * Problems are seen with GCC v9, so is recommended to use GCC v8 for that. It was compiled with v8.
diff --git a/MPI/lammps/build b/MPI/lammps/build
index fb1aa5c..7a55561 100755
--- a/MPI/lammps/build
+++ b/MPI/lammps/build
@@ -11,41 +11,37 @@ pbuild::add_to_group 'MPI'
 
 pbuild::install_docfiles README LICENSE
 
-pbuild::pre_configure() {
-  pbuild::add_configure_args "-D CMAKE_BUILD_TYPE=RELEASE"
-
-  pbuild::add_configure_args "-D BUILD_MPI=yes"
-  pbuild::add_configure_args "-D BUILD_OMP=yes"
-  pbuild::add_configure_args "-D BUILD_TOOLS=yes"
-  pbuild::add_configure_args "-D BUILD_DOC=yes"
-
-  pbuild::add_configure_args "-D LAMMPS_MACHINE=mpi"
-  pbuild::add_configure_args "-D PKG_USER-OMP=yes"
-  pbuild::add_configure_args "-D PKG_ASPHERE=yes"
-  pbuild::add_configure_args "-D PKG_BODY=yes"
-  pbuild::add_configure_args "-D PKG_COMPRESS=yes"
-  pbuild::add_configure_args "-D PKG_CORESHELL=yes"
-  pbuild::add_configure_args "-D PKG_DIPOLE=yes"
-  pbuild::add_configure_args "-D PKG_GRANULAR=yes"
-  pbuild::add_configure_args "-D PKG_MANYBODY=yes"
-  pbuild::add_configure_args "-D PKG_KSPACE=yes"
-  pbuild::add_configure_args "-D PKG_MC=yes"
-  pbuild::add_configure_args "-D PKG_MISC=yes"
-  pbuild::add_configure_args "-D PKG_MOLECULE=yes"
-  pbuild::add_configure_args "-D PKG_MPIIO=yes"
-  pbuild::add_configure_args "-D PKG_OPT=yes"
-  pbuild::add_configure_args "-D PKG_PYTHON=yes"
-  pbuild::add_configure_args "-D PKG_REPLICA=yes"
-  pbuild::add_configure_args "-D PKG_RIGID=yes"
-  pbuild::add_configure_args "-D PKG_SNAP=yes"
-  pbuild::add_configure_args "-D PKG_USER-EFF=yes"
-  pbuild::add_configure_args "-D PKG_USER-DRUDE=yes"
-  pbuild::add_configure_args "-D PKG_USER-REAXC=yes"
-  # (( ${OPENMPI_VERSION%%.*}  >= 4 )) && pbuild::add_configure_args "-D LAMMPS_OMP_COMPAT=4"
-}
-
 pbuild::configure() {
-	cmake ${BUILD_DIR}/../src/cmake -D CMAKE_INSTALL_PREFIX="${PREFIX}"
+	cmake -D CMAKE_INSTALL_PREFIX="${PREFIX}" \
+              -D CMAKE_BUILD_TYPE=RELEASE \
+              -D BUILD_MPI=yes \
+              -D BUILD_OMP=yes \
+              -D BUILD_TOOLS=yes \
+              -D BUILD_DOC=yes \
+              -D LAMMPS_MACHINE=mpi \
+              -D PKG_USER-OMP=yes \
+              -D PKG_ASPHERE=yes \
+              -D PKG_BODY=yes \
+              -D PKG_COMPRESS=yes \
+              -D PKG_CORESHELL=yes \
+              -D PKG_DIPOLE=yes \
+              -D PKG_GRANULAR=yes \
+              -D PKG_MANYBODY=yes \
+              -D PKG_KSPACE=yes \
+              -D PKG_MC=yes \
+              -D PKG_MISC=yes \
+              -D PKG_MOLECULE=yes \
+              -D PKG_MPIIO=yes \
+              -D PKG_OPT=yes \
+              -D PKG_PYTHON=yes \
+              -D PKG_REPLICA=yes \
+              -D PKG_RIGID=yes \
+              -D PKG_SNAP=yes \
+              -D PKG_USER-EFF=yes \
+              -D PKG_USER-DRUDE=yes \
+              -D PKG_USER-REAXC=yes \
+              -D BUILD_SHARED_LIBS=on \
+	      ${BUILD_DIR}/../src/cmake
 }
 
 pbuild::compile() {