# Set comipiler flags for different sourcefiles
#================================================
if (Fortran_COMPILER_NAME STREQUAL "ifort")
- set(FFLAGS0 "-ip -w" )
- set(FFLAGS1 "-w -g -d2 -CA -CB" )
- set(FFLAGS2 "-w -g -00 ")
- set(FFLAGS3 "-w -ipo " )
+ set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel " )
+ set(FFLAGS1 "-w -g -d2 -CA -CB -mcmodel=medium -shared-intel " )
+ set(FFLAGS2 "-w -g -00 -mcmodel=medium -shared-intel ")
+ set(FFLAGS3 "-w -ipo -mcmodel=medium -shared-intel " )
elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
- set(FFLAGS0 "-std=legacy -I. " )
- set(FFLAGS1 "-std=legacy -g -I. " )
- set(FFLAGS2 "-std=legacy -I. ")
- set(FFLAGS3 "-std=legacy -I. " )
+ set(FFLAGS0 "-std=legacy -I. -mcmodel=medium " )
+ set(FFLAGS1 "-std=legacy -g -I. -mcmodel=medium " )
+ set(FFLAGS2 "-std=legacy -I. -mcmodel=medium ")
+ set(FFLAGS3 "-std=legacy -I. -mcmodel=medium " )
endif (Fortran_COMPILER_NAME STREQUAL "ifort")
# link libxdrf.a
#message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
target_link_libraries( UNRES_BIN-MD-M xdrf )
+set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -mcmodel=medium -shared-intel")
#=========================================
# Install Path
FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
-FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE_m.inp
DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
#-----------------------------------------------------------------------------
echo CTEST_FULL_OUTPUT
-${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
+${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file |grep -v NaN
./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
")
endif(UNRES_MD_FF STREQUAL "GAB")
if(UNRES_MD_FF STREQUAL "E0LL2Y")
- add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
+ add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
if(UNRES_MD_FF STREQUAL "E0LL2Y")
# no NH in src_MD-M code
- add_test(NAME UNRES_M_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
- add_test(NAME UNRES_M_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
+ add_test(NAME UNRES_M_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 2 )
+ add_test(NAME UNRES_M_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
- add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
- add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
- add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
+# add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
+# add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
+# add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
endif(UNRES_MD_FF STREQUAL "E0LL2Y")
endif(NOT UNRES_WITH_MPI)