From fc93a79fdd04234f041aab2a9f7f07d5242585a0 Mon Sep 17 00:00:00 2001
From: Rene Halver <r.halver@fz-juelich.de>
Date: Wed, 8 Aug 2018 14:05:28 -0600
Subject: [PATCH] updated to support ScaFaCoS 1.0.1

---
 cmake/CMakeLists.txt           |  5 +++--
 lib/scafacos/Install.py        |  6 +++---
 src/USER-SCAFACOS/scafacos.cpp | 22 ++++++++++++++++++++++
 3 files changed, 28 insertions(+), 5 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index a03548c712..9f1f3a7526 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -360,8 +360,8 @@ if(PKG_USER-SCAFACOS)
   if(DOWNLOAD_SCAFACOS)
     include(ExternalProject)
     ExternalProject_Add(scafacos_build
-      URL https://github.com/scafacos/scafacos/releases/download/v1.0.0/scafacos-1.0.0.tar.gz
-      URL_MD5 c75d75d8a4cb9757faddb8b205a2b20f
+      URL https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz
+      URL_MD5 bd46d74e3296bd8a444d731bb10c1738
       CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR> 
                                                --disable-doc 
                                                --enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m
@@ -389,6 +389,7 @@ if(PKG_USER-SCAFACOS)
     list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_near.a)
     list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_gridsort.a)
     list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_resort.a)
+    list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_redist.a)
     list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_common.a)
     list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_pnfft.a)
     list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_pfft.a)
diff --git a/lib/scafacos/Install.py b/lib/scafacos/Install.py
index 4e00e805d1..d23e8a3686 100644
--- a/lib/scafacos/Install.py
+++ b/lib/scafacos/Install.py
@@ -29,8 +29,8 @@ make lib-scafacos args="-p $HOME/scafacos" # use existing Scafacos installation
 
 # settings
 
-version = "scafacos-1.0.0"
-url = "https://github.com/scafacos/scafacos/releases/download/v1.0.0/scafacos-1.0.0.tar.gz"
+version = "scafacos-1.0.1"
+url = "https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz"
 #url = "https://gigamove.rz.rwth-aachen.de/d/id/CTzyApN76MXMJ6/dd/100" % version
 
 # print error message or help
@@ -147,7 +147,7 @@ if buildflag:
 
 if buildflag:
   print("Building Scafacos ...")
-  cmd = 'cd "%s"; CC=mpicc FC=mpif90 CXX=mpicxx ./configure --prefix="`pwd`/build" --disable-doc --enable-fcs-solvers=fmm,p2nfft,direct,ewald > log.txt; make -j; make install' % homedir
+  cmd = 'cd "%s"; ./configure --prefix="`pwd`/build" --disable-doc --enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m --with-internal-fftw --with-internal-pfft --with-internal-pnfft CC=mpicc FC=mpif90 CXX=mpicxx F77= > log.txt; make -j; make install' % homedir
   txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
   print(txt.decode('UTF-8'))
 
diff --git a/src/USER-SCAFACOS/scafacos.cpp b/src/USER-SCAFACOS/scafacos.cpp
index fdbd5e34e0..5832f5b052 100644
--- a/src/USER-SCAFACOS/scafacos.cpp
+++ b/src/USER-SCAFACOS/scafacos.cpp
@@ -150,6 +150,17 @@ void Scafacos::init()
         fcs_fmm_set_internal_tuning(fcs,FCS_FMM_HOMOGENOUS_SYSTEM);
     }
 
+    // for the FMM at least one particle is required per process
+    if (strcmp(method,"fmm") == 0)
+    {
+      int empty = (nlocal==0)?1:0;
+      MPI_Allreduce(MPI_IN_PLACE,&empty,1,MPI_INT,MPI_SUM,world);
+      if (empty > 0)
+        fcs_set_redistribute(fcs,1);
+      else
+        fcs_set_redistribute(fcs,0);
+    }
+
     result = fcs_tune(fcs,nlocal,&x[0][0],q);
     check_result(result);
     // more useful here, since the parameters should be tuned now 
@@ -172,6 +183,17 @@ void Scafacos::compute(int eflag, int vflag)
 
   const double qscale = qqrd2e;
 
+  // for the FMM at least one particle is required per process
+  if (strcmp(method,"fmm"))
+  {
+    int empty = (nlocal==0)?1:0;
+    MPI_Allreduce(MPI_IN_PLACE,&empty,1,MPI_INT,MPI_SUM,world);
+    if (empty > 0)
+      fcs_set_redistribute(fcs,1);
+    else
+      fcs_set_redistribute(fcs,0);
+  }
+
   if (eflag || vflag) ev_setup(eflag,vflag);
   else 
   {