X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FCMakeLists.txt;h=a3d755fb4107d8e06a6c025972f070846912b47d;hb=f4fee4f336542f1e52bca12b8d97c42f60156b5d;hp=af383025fcef0f321d660b968fb3f7616b7a98ac;hpb=393df3072295fbcf1bd8aeb2a9a206c1e1dde94a;p=unres.git

diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt
index af38302..a3d755f 100644
--- a/source/unres/src_MD/CMakeLists.txt
+++ b/source/unres/src_MD/CMakeLists.txt
@@ -197,7 +197,11 @@ elseif (Fortran_COMPILER_NAME STREQUAL "f95")
   set(CPPFLAGS "${CPPFLAGS} -DG77") 
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
   # Add old gfortran flags
-  set(CPPFLAGS "${CPPFLAGS} -DG77") 
+  set(CPPFLAGS "${CPPFLAGS} -DG77")
+elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
+  set(CPPFLAGS "${CPPFLAGS} -DPGI")
+  FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+  list(APPEND UNRES_MD_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 #=========================================
@@ -490,6 +494,17 @@ FILE(	COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
      set (boot_lam "")
   endif()
 
+  if (UNRES_SRUN)
+   set (np "-n")
+   set (mpiexec "srun")
+  elseif(UNRES_MPIRUN)
+   set (np "-np")
+   set (mpiexec "mpirun")
+  else()
+   set (np "-np")
+   set (mpiexec "mpiexec")
+  endif()
+          
 
 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 "#!/bin/sh
@@ -515,7 +530,7 @@ export ROTPARPDB=$DD/scgauss.parm
 export PATTERN=$DD/patterns.cart
 #-----------------------------------------------------------------------------
 echo CTEST_FULL_OUTPUT
-mpiexec ${boot_lam} -np $3 $UNRES_BIN | grep -v traj1file
+${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 ")
 
@@ -556,16 +571,16 @@ else(NOT UNRES_WITH_MPI)
 
 
   if(UNRES_MD_FF STREQUAL "GAB")
-    add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpiexec ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
+    add_test(NAME UNRES_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
   endif(UNRES_MD_FF STREQUAL "GAB")
 
   if(UNRES_MD_FF STREQUAL "E0LL2Y")
-    add_test(NAME UNRES_ENE_prota COMMAND mpiexec ${boot_lam} -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
-    add_test(NAME UNRES_ENE1_prota COMMAND mpiexec ${boot_lam} -np 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
-    add_test(NAME UNRES_MIN_prota COMMAND mpiexec ${boot_lam} -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
-    add_test(NAME UNRES_MIN_INT COMMAND mpiexec ${boot_lam} -np 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
-    add_test(NAME UNRES_REGULAR COMMAND mpiexec ${boot_lam} -np 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
-    add_test(NAME UNRES_MD_microcanonical COMMAND mpiexec ${boot_lam} -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
+    add_test(NAME UNRES_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
+    add_test(NAME UNRES_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
+    add_test(NAME UNRES_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
+    add_test(NAME UNRES_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
+    add_test(NAME UNRES_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
+    add_test(NAME UNRES_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
     add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
     add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
     add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )