test without mpi

.github/workflows/ci.yml

@@ -45,7 +45,7 @@ jobs:
         # check if python module is working
         python -c "import plumed; p=plumed.Plumed(); print(p)"
         cd test
-        gmx_mpi mdrun -s topolA.tpr -plumed plumed.dat -nsteps 1000
+        gmx mdrun -s topolA.tpr -plumed plumed.dat -nsteps 1000
         cat colvar.dat
-        mpiexec --oversubscribe -np 3 gmx_mpi mdrun -multidir dir? -plumed plumed.dat
-        cat dir*/colvar*.dat
+        #mpiexec --oversubscribe -np 3 gmx_mpi mdrun -multidir dir? -plumed plumed.dat
+        #cat dir*/colvar*.dat

gromacs/build.sh

@@ -30,8 +30,8 @@ mkdir build
 cd build
 cmake .. \
   $opt \
-  -DGMX_DEFAULT_SUFFIX=ON \
-  -DGMX_MPI=ON \
+  -DGMX_DEFAULT_SUFFIX=OFF \
+  -DGMX_MPI=OFF \
   -DGMXAPI=OFF \
   -DGMX_THREAD_MPI=OFF \
   -DGMX_GPU=OFF \

gromacs/meta.yaml

@@ -22,24 +22,22 @@ requirements:
     - llvm-openmp  # [osx]
     - python
   host:
-    - openmpi
     - fftw
     - libhwloc 1.*
     - libblas
     - liblapack
     - llvm-openmp  # [osx]
     - plumed
   run:
-    - openmpi
     - fftw
     - libhwloc 1.*
     - llvm-openmp  # [osx]
     - plumed >=2
 
 test:
   commands:
-    - gmx_mpi -version
-    - gmx_mpi mdrun -h | grep plumed
+    - gmx -version
+    - gmx mdrun -h | grep plumed
 
 about:
   home: http://www.gromacs.org/

plumed/conda_build_config.yaml

@@ -1,5 +1,2 @@
 CONDA_BUILD_SYSROOT:
   - /opt/MacOSX10.9.sdk   # [osx]
-mpi:
-  - mpich
-  - openmpi

plumed/meta.yaml

@@ -26,15 +26,13 @@ requirements:
     - llvm-openmp  # [osx]
     - make
   host:
-    - openmpi
     - fftw
     - gsl
     - libblas
     - liblapack
     - llvm-openmp  # [osx]
     - zlib
   run:
-    - openmpi
     - gawk
     - llvm-openmp  # [osx]