#
+enable_language (Fortran)
+
set(UNRES_DOCK
- generator_v13b.F
+ generator.f
)
#=========================================
install(TARGETS UNRES_DOCK_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/unres-dock)
+# Add tests
+
+# MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
+ if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
+ MESSAGE (STATUS "LAM MPI library detected")
+ set (boot_lam "-boot")
+ else()
+ set (boot_lam "")
+ endif()
+
+ 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(COPY ${CMAKE_SOURCE_DIR}/ctest/dock/
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
+
+
+if(UNRES_WITH_MPI)
+ if(UNRES_MD_FF STREQUAL "E0LL2Y")
+
+ set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
+ set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
+ set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
+
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
+"#!/bin/sh
+export POT=GB
+export FGPROCS=$2
+export PREFIX=$1
+#-----------------------------------------------------------------------------
+UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
+#-----------------------------------------------------------------------------
+DD=${CMAKE_SOURCE_DIR}/PARAM
+export BONDPAR=$DD/bond_AM1_ext_dum.parm
+export THETPAR=$DD/theta_abinitio_old_ext.parm
+export THETPARPDB=$DD/thetaml_ext.5parm
+export ROTPARPDB=$DD/scgauss_ext.parm
+export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
+export TORPAR=$DD/torsion_631Gdp_old_ext.parm
+export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
+export ELEPAR=$DD/electr_631Gdp_ext.parm
+export SIDEPAR=$DD//scinter_GB_ext_lip.parm
+export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
+export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
+export SCPPAR=$DD/scp_ext.parm
+export PATTERN=$DD/patterns.cart
+export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
+#-----------------------------------------------------------------------------
+echo CTEST_FULL_OUTPUT
+${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
+./mremd_check.sh $1
+")
+
+#
+# File permissions workaround
+#
+FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
+ FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+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/${UNRES_WHAM_M_BIN}
+#-----------------------------------------------------------------------------
+DD=${CMAKE_SOURCE_DIR}/PARAM
+export BONDPAR=$DD/bond_AM1_ext_dum.parm
+export THETPAR=$DD/theta_abinitio_old_ext.parm
+export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
+export TORPAR=$DD/torsion_631Gdp_old_ext.parm
+export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
+export ELEPAR=$DD/electr_631Gdp_ext.parm
+export SIDEPAR=$DD/scinter_GB_ext_lip.parm
+export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
+export SCPPAR=$DD/scp_ext.parm
+export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
+export THETPARPDB=$DD/thetaml_ext.5parm
+export ROTPARPDB=$DD/scgauss_ext.parm
+export PATTERN=$DD/patterns.cart
+export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
+export CONTFUNC=GB
+export SIDEP=$DD/contact_ext.3.parm
+export SCRATCHDIR=.
+#-----------------------------------------------------------------------------
+echo CTEST_FULL_OUTPUT
+${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
+./wham_check.sh $1
+")
+
+#
+# File permissions workaround
+#
+FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
+ FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
+"#!/bin/sh
+export POT=GB
+export INPUT=$1
+export INTIN=wham
+export OUTPUT=clust
+export PDB=CART
+export COORD=CX
+export PRINTCOOR=PRINT_PDB
+#-----------------------------------------------------------------------------
+CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
+#-----------------------------------------------------------------------------
+DD=${CMAKE_SOURCE_DIR}/PARAM
+export BONDPAR=$DD/bond_AM1_ext_dum.parm
+export THETPAR=$DD/theta_abinitio_old_ext.parm
+export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
+export TORPAR=$DD/torsion_631Gdp_old_ext.parm
+export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
+export ELEPAR=$DD/electr_631Gdp_ext.parm
+export SIDEPAR=$DD/scinter_GB_ext_lip.parm
+export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
+export SCPPAR=$DD/scp_ext.parm
+export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
+export THETPARPDB=$DD/thetaml_ext.5parm
+export ROTPARPDB=$DD/scgauss_ext.parm
+export PATTERN=$DD/patterns.cart
+export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
+export CONTFUNC=GB
+export SIDEP=$DD/contact_ext.3.parm
+export SCRATCHDIR=.
+#-----------------------------------------------------------------------------
+echo CTEST_FULL_OUTPUT
+${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN
+./cluster_wham_check.sh $1
+")
+
+#
+# File permissions workaround
+#
+FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
+ FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+
+ add_test(NAME UNRES_M_DOCK_generator COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_DOCK.sh 2WFU_A.pdb 2WFU_B.pdb )
+ add_test(NAME UNRES_M_DOCK_mremd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 2WFU_dock 1 8 )
+ add_test(NAME UNRES_M_DOCK_wham COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh wham 2)
+ add_test(NAME UNRES_M_DOCK_cluster COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh cluster 2 )
+
+
+ endif(UNRES_MD_FF STREQUAL "E0LL2Y")
+endif(UNRES_WITH_MPI)
projects / unres.git / blobdiff