parmread.F
pinorm.f
printmat.f
- prng_32.F
q_measure.F
randgens.f
rattle.F
unres.F
)
+if(Fortran_COMPILER_NAME STREQUAL "ifort")
+ set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
+else()
+ set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng_32.F )
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+
set(UNRES_MD_SRC3
energy_p_new_barrier.F
energy_p_new-sep_barrier.F
MP.F
MREMD.F
parmread.F
- prng_32.F
q_measure1.F
q_measure3.F
q_measure.F
)
+if(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
+ set(UNRES_MD_PP_SRC ${UNRES_MD_PP_SRC} prng_32.F)
+endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
+
#================================================
# Set comipiler flags for different sourcefiles
#================================================
set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
endif(UNRES_WITH_MPI)
+#=========================================
# Apply preprocesor flags to *.F files
+#=========================================
set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
#========================================
if(UNRES_WITH_MPI)
# binary with mpi
- set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_FF}.exe")
+ set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe")
else(UNRES_WITH_MPI)
# binary without mpi
- set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_FF}.exe")
+ set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
endif(UNRES_WITH_MPI)
#=========================================
# test_single_ala.sh
#=========================================
-FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
"#!/bin/sh
export POT=GB
export PREFIX=ala10
$UNRES_BIN
")
+#
+# File permissions workaround
+#
+FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
+ FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+
+
#=========================================
# ala10.inp
#=========================================
"ala10 unblocked
SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
-reset_moment=1000 reset_vel=1000 MDPDB
+reset_moment=1000 reset_vel=1000
WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
# Add tests
if(NOT UNRES_WITH_MPI)
-
+
add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
+else(NOT UNRES_WITH_MPI)
+
+
+ add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpirun -np 1 ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
endif(NOT UNRES_WITH_MPI)