source/unres/CMakeLists.txt

   1 #
   2 # CMake project file for UNRES
   3 #
   4
   5 enable_language (Fortran)
   6
   7 #================================
   8 # Set source file lists for different compilation flags
   9 #================================
  10 set(UNRES_MD_SRC0
  11          data/names.F90
  12          data/io_units.F90
  13          data/calc_data.F90
  14          data/compare_data.F90
  15          data/control_data.F90
  16          data/CSA_data.F90
  17          data/energy_data.F90
  18          data/geometry_data.F90
  19          data/map_data.F90
  20          data/MCM_data.F90
  21          data/MD_data.F90
  22          data/MPI_data.F90
  23          data/REMD_data.F90
  24          data/comm_local.F90
  25          prng_32.F90
  26          math.F90
  27          random.F90
  28          geometry.F90
  29          io_base.F90
  30          energy.F90
  31          check_bond.F90
  32          control.F90
  33          MPI.F90
  34          regularize.F90
  35          compare.F90
  36          map.F90
  37          muca_md.F90
  38          MCM_MD.F90
  39          io.F90
  40          MREMD.F90
  41          CSA.F90
  42          unres.F90
  43          MD.F90
  44          REMD.F90
  45 )
  46
  47 set(UNRES_MD_SRC1
  48         data/minim_data.F90
  49 )
  50
  51 set(UNRES_MD_SRC2
  52         minim.F90
  53         md_calc.F90
  54 )
  55
  56 set(UNRES_MD_SRC3
  57         io_config.F90
  58 )
  59
  60
  61 #================================================
  62 # Set compiler flags for different sourcefiles
  63 #================================================
  64 if (Fortran_COMPILER_NAME STREQUAL "ifort")
  65   set (CMAKE_Fortran_FLAGS_RELEASE " ")
  66   set (CMAKE_Fortran_FLAGS_DEBUG   "-O0 -g ")
  67   set(FFLAGS0 "-fpp -c -O3 -ip " )
  68   set(FFLAGS1 "-fpp -c -O " )
  69   set(FFLAGS2 "-fpp -c -g -CA -CB ")
  70   set(FFLAGS3 "-fpp -c -g -O0 " )
  71 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
  72   set(FFLAGS0 "-std=legacy -I. " )
  73   set(FFLAGS1 "-std=legacy -g -I. " )
  74   set(FFLAGS2 "-std=legacy -I. ")
  75   set(FFLAGS3 "-std=legacy -I. " )
  76 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
  77
  78
  79 # Add MPI compiler flags
  80 if(UNRES_WITH_MPI)
  81   set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
  82   set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
  83   set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
  84   set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
  85 endif(UNRES_WITH_MPI)
  86
  87 set_property(SOURCE ${UNRES_MD_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
  88 set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
  89 set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
  90 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
  91
  92 #=========================================
  93 # Settings for GAB force field
  94 #=========================================
  95 if(UNRES_MD_FF STREQUAL "GAB" )
  96   # set preprocesor flags
  97   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")
  98
  99 #=========================================
 100 #  Settings for E0LL2Y force field
 101 #=========================================
 102 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 103   # set preprocesor flags
 104   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
 105
 106 #=========================================
 107 #  Settings for 4P force field
 108 #=========================================
 109 elseif(UNRES_MD_FF STREQUAL "4P")
 110   set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 111 endif(UNRES_MD_FF STREQUAL "GAB")
 112
 113 #=========================================
 114 # System specific flags
 115 #=========================================
 116 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 117   set(CPPFLAGS "${CPPFLAGS} -DLINUX")
 118 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 119
 120 #=========================================
 121 # Compiler specific flags
 122 #=========================================
 123
 124 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 125   # Add ifort preprocessor flags
 126   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 127 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 128   # Add new gfortran flags
 129   set(CPPFLAGS "${CPPFLAGS} -DG77")
 130 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 131   # Add old gfortran flags
 132   set(CPPFLAGS "${CPPFLAGS} -DG77")
 133 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 134   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 135   FILE(COPY ${CMAKE_SOURCE_DIR}/source/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 136   list(APPEND UNRES_MD_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 137 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 138
 139 #=========================================
 140 # Add MPI preprocessor flags
 141 #=========================================
 142 if (UNRES_WITH_MPI)
 143   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
 144 endif(UNRES_WITH_MPI)
 145
 146 #=========================================
 147 # Add 64-bit specific preprocessor flags
 148 #=========================================
 149 if (architektura STREQUAL "64")
 150   set(CPPFLAGS "${CPPFLAGS} -DAMD64")
 151 endif (architektura STREQUAL "64")
 152
 153
 154 #========================================
 155 #  Setting binary name
 156 #========================================
 157 if(UNRES_WITH_MPI)
 158   # binary with mpi
 159   set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 160 else(UNRES_WITH_MPI)
 161   # binary without mpi
 162   set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
 163 endif(UNRES_WITH_MPI)
 164
 165 #=========================================
 166 # cinfo.f90 workaround for cmake
 167 #=========================================
 168 # get the current date
 169 TODAY(DATE)
 170 # generate cinfo.f90
 171
 172 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90")
 173 FILE(WRITE ${CINFO}
 174 "! CMake generated file cinfo.f90
 175        subroutine cinfo
 176        use io_units
 177        write(iout,*)'++++ Compile info ++++'
 178        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 179 ")
 180
 181 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
 182 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 183 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 184 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 185 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 186 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 187 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 188
 189 FILE(APPEND ${CINFO}
 190 "       write(iout,*)'++++ End of compile info ++++'
 191        return
 192        end ")
 193
 194 # add include path
 195 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 PROPERTY COMPILE_FLAGS "${FFLAGS} -I${CMAKE_CURRENT_SOURCE_DIR}")
 196
 197 #=========================================
 198 # Set full unres MD sources
 199 #=========================================
 200 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC1} ${UNRES_MD_SRC2} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 )
 201 set_property(SOURCE ${UNRES_MD_SRCS} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 202
 203 #=========================================
 204 # Build the binary
 205 #=========================================
 206 add_executable(UNRES_BIN ${UNRES_MD_SRCS} )
 207 set_target_properties(UNRES_BIN PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 208 set_property(TARGET UNRES_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 209
 210
 211 #=========================================
 212 # Link libraries
 213 #=========================================
 214 # link MPI library (libmpich.a)
 215
 216 if(UNRES_WITH_MPI)
 217   target_link_libraries( UNRES_BIN ${MPI_Fortran_LIBRARIES} )
 218 endif(UNRES_WITH_MPI)
 219 # link libxdrf.a
 220 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 221 target_link_libraries( UNRES_BIN xdrf )
 222
 223 #=========================================
 224 # Install Path
 225 #=========================================
 226 install(TARGETS UNRES_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
 227
 228 #=========================================
 229 # TESTS
 230 #=========================================
 231
 232 #-- Copy all the data files from the test directory into the source directory
 233 #SET(UNRES_TEST_FILES
 234 #       ala10.inp
 235 #    )
 236
 237 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
 238 #      SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
 239 #      MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
 240 #      ADD_CUSTOM_COMMAND (
 241 #          TARGET     ${UNRES_BIN}
 242 #          POST_BUILD
 243 #          COMMAND    ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
 244 #      )
 245 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
 246
 247 #=========================================
 248 # Generate data test files
 249 #=========================================
 250 #  test_single_ala.sh
 251 #=========================================
 252
 253 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 254 "#!/bin/sh
 255 export POT=GB
 256 export PREFIX=ala10
 257 #-----------------------------------------------------------------------------
 258 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 259 #-----------------------------------------------------------------------------
 260 DD=${CMAKE_SOURCE_DIR}/PARAM
 261 export BONDPAR=$DD/bond.parm
 262 export THETPAR=$DD/thetaml.5parm
 263 export ROTPAR=$DD/scgauss.parm
 264 export TORPAR=$DD/torsion_631Gdp.parm
 265 export TORDPAR=$DD/torsion_double_631Gdp.parm
 266 export ELEPAR=$DD/electr_631Gdp.parm
 267 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
 268 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 269 export SCPPAR=$DD/scp.parm
 270 export SCCORPAR=$DD/sccor_pdb_shelly.dat
 271 export PATTERN=$DD/patterns.cart
 272 #-----------------------------------------------------------------------------
 273 $UNRES_BIN
 274 ")
 275
 276 #
 277 # File permissions workaround
 278 #
 279 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 280         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 281         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 282 )
 283
 284
 285
 286 #=========================================
 287 #  ala10.inp
 288 #=========================================
 289
 290 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 291 "ala10 unblocked
 292 SEED=-1111333 MD ONE_LETTER rescale_mode=2
 293 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
 294 reset_moment=1000 reset_vel=1000
 295 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
 296 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
 297 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
 298 WVDWPP=0.11371 WHPB=1.00000                                                    &
 299 CUTOFF=7.00000 WCORR4=0.00000
 300 12
 301 XAAAAAAAAAAX
 302  0
 303  0
 304    90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000
 305    90.0000   90.0000
 306   180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
 307   180.0000
 308   110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000
 309   110.0000  110.0000
 310  -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
 311  -120.0000 -120.0000
 312 ")
 313
 314 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 315
 316 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 317         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 318
 319 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 320         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 321
 322 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
 323         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 324
 325 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
 326         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 327
 328 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
 329         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 330
 331 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
 332         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 333
 334 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
 335         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 336
 337 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
 338         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 339
 340 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
 341         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 342
 343 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
 344         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 345
 346
 347 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 348         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 349
 350 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
 351         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 352
 353 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
 354         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 355
 356 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 357         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 358
 359 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
 360         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 361         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 362 )
 363
 364 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 365         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 366         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 367 )
 368
 369 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 370         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 371         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 372 )
 373
 374 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 375         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 376
 377 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
 378         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 379
 380
 381 #=========================================
 382 #  test_prota_E0LL2Y.sh
 383 #=========================================
 384
 385 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 386 "#!/bin/sh
 387 export POT=GB
 388 export FGPROCS=$2
 389 export PREFIX=$1
 390 #-----------------------------------------------------------------------------
 391 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 392 #-----------------------------------------------------------------------------
 393 DD=${CMAKE_SOURCE_DIR}/PARAM
 394 export BONDPAR=$DD/bond_AM1_ext.parm
 395 export THETPAR=$DD/theta_abinitio_old_ext.parm
 396 export THETPARPDB=$DD/thetaml_ext.5parm
 397 export ROTPARPDB=$DD/scgauss_ext.parm
 398 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 399 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 400 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 401 export ELEPAR=$DD/electr_631Gdp_ext.parm
 402 export SIDEPAR=$DD/scinter_GB_ext.parm
 403 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 404 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 405 export SCPPAR=$DD/scp_ext.parm
 406 export PATTERN=$DD/patterns.cart
 407 #-----------------------------------------------------------------------------
 408 echo CTEST_FULL_OUTPUT
 409 $UNRES_BIN
 410 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 411 ")
 412
 413 #
 414 # File permissions workaround
 415 #
 416 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 417         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 418         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 419 )
 420
 421 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 422   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 423      MESSAGE (STATUS "LAM MPI library detected")
 424      set (boot_lam "-boot")
 425   else()
 426      set (boot_lam "")
 427   endif()
 428
 429   if (UNRES_SRUN)
 430    set (np "-n")
 431    set (mpiexec "srun")
 432   elseif(UNRES_MPIRUN)
 433    set (np "-np")
 434    set (mpiexec "mpirun")
 435   else()
 436    set (np "-np")
 437    set (mpiexec "mpiexec")
 438   endif()
 439
 440
 441 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 442 "#!/bin/sh
 443 export POT=GB
 444 export FGPROCS=$2
 445 export PREFIX=$1
 446 #-----------------------------------------------------------------------------
 447 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 448 #-----------------------------------------------------------------------------
 449 DD=${CMAKE_SOURCE_DIR}/PARAM
 450 export BONDPAR=$DD/bond_AM1_ext.parm
 451 export THETPAR=$DD/theta_abinitio_old_ext.parm
 452 export THETPARPDB=$DD/thetaml_ext.5parm
 453 export ROTPARPDB=$DD/scgauss_ext.parm
 454 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 455 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 456 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 457 export ELEPAR=$DD/electr_631Gdp_ext.parm
 458 export SIDEPAR=$DD/scinter_GB_ext.parm
 459 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 460 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 461 export SCPPAR=$DD/scp_ext.parm
 462 export PATTERN=$DD/patterns.cart
 463 #-----------------------------------------------------------------------------
 464 echo CTEST_FULL_OUTPUT
 465 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
 466 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 467 ")
 468
 469 #
 470 # File permissions workaround
 471 #
 472 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 473         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 474         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 475 )
 476
 477
 478 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 479
 480
 481
 482 # Add tests
 483
 484 if(NOT UNRES_WITH_MPI)
 485
 486   if(UNRES_MD_FF STREQUAL "GAB")
 487     add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 488   endif(UNRES_MD_FF STREQUAL "GAB")
 489
 490   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 491     add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
 492     add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
 493     add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 494     add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 495     add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
 496     add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
 497     add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
 498     add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
 499     add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1ei0_min 1 )
 500   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 501
 502 else(NOT UNRES_WITH_MPI)
 503
 504
 505   if(UNRES_MD_FF STREQUAL "GAB")
 506     add_test(NAME UNRES_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 507   endif(UNRES_MD_FF STREQUAL "GAB")
 508
 509   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 510     add_test(NAME UNRES_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
 511     add_test(NAME UNRES_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
 512     add_test(NAME UNRES_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
 513     add_test(NAME UNRES_CHECKGRAD1_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 1 1 )
 514     add_test(NAME UNRES_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
 515     add_test(NAME UNRES_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 516     add_test(NAME UNRES_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 517     add_test(NAME UNRES_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
 518     add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
 519     add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
 520     add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
 521     add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
 522     add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
 523   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 524
 525 endif(NOT UNRES_WITH_MPI)
 526