# TESTS
#=========================================
+# MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
+ if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
+ MESSAGE (STATUS "LAM MPI library detected")
+ set (boot_lam "-boot")
+ else()
+ set (boot_lam "")
+ endif()
+
+
FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
"#!/bin/sh
export POT=GB
export PREFIX=$1
#-----------------------------------------------------------------------------
-WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_BIN}
+WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
#-----------------------------------------------------------------------------
DD=${CMAKE_SOURCE_DIR}/PARAM
export BONDPAR=$DD/bond_AM1.parm
export SCRATCHDIR=.
#-----------------------------------------------------------------------------
echo CTEST_FULL_OUTPUT
-mpiexec -np $2 $WHAM_BIN
+mpiexec ${boot_lam} -np $2 $WHAM_BIN
./wham_check.sh $1
")
FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.inp
DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
-FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_MD000.cx
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd_MD000.cx
DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
if(UNRES_MD_FF STREQUAL "E0LL2Y")
- add_test(NAME WHAM_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
+ add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
endif(UNRES_MD_FF STREQUAL "E0LL2Y")