ctest dock srun

[unres.git] / source / unres-dock / CMakeLists.txt

diff --git a/source/unres-dock/CMakeLists.txt b/source/unres-dock/CMakeLists.txt
index a6dced8..8d02ec1 100644 (file)
--- a/source/unres-dock/CMakeLists.txt
+++ b/source/unres-dock/CMakeLists.txt
@@ -51,6 +51,31 @@ install(TARGETS UNRES_DOCK_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/unres-dock)
 
 
 if(UNRES_WITH_MPI)
+
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_DOCK.sh
+"#!/bin/sh
+
+${mpiexec} ${boot_lam} ${np} 1 ../../bin/generator $1 $2 0 8 -991234
+cat 2WFU_A.pdb > plik1ter.pdb
+echo TER >>  plik1ter.pdb 
+cat 2WFU_B.pdb >> plik1ter.pdb
+
+pdb=`ls model??.pdb |wc -w`
+sco=`ls template??.sco |wc -w`
+
+if [ "$pdb" = "8" ] && [ "$sco" = "8" ]; then
+  echo "8 starting models generated"
+else
+  exit 1
+fi
+")
+
+FILE(  COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_DOCK.sh
+       DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
+       FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+
   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 
   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dock/