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 if(UNRES_NEWGRAD)
  48  set(UNRES_MD_SRC0 ${UNRES_MD_SRC0}
  49        fdisy.f90 fdiag.f90 machpd.f90
  50        quindibisectok.F90
  51        quindet2ok.F90)
  52 endif()
  53
  54 set(UNRES_MD_SRC1
  55         data/minim_data.f90
  56 )
  57
  58 set(UNRES_MD_SRC2
  59         minim.f90
  60         md_calc.f90
  61 )
  62
  63 set(UNRES_MD_SRC3
  64         io_config.f90
  65 )
  66
  67
  68 #================================================
  69 # Set compiler flags for different sourcefiles
  70 #================================================
  71 if (Fortran_COMPILER_NAME STREQUAL "ifort")
  72   set (CMAKE_Fortran_FLAGS_RELEASE " ")
  73   set (CMAKE_Fortran_FLAGS_DEBUG   "-O0 -g ")
  74   set(FFLAGS0 "-fpp -c -O3 -ip " )
  75   set(FFLAGS1 "-fpp -c -O " )
  76   set(FFLAGS2 "-fpp -c -g -CA -CB ")
  77   set(FFLAGS3 "-fpp -c -g -O0 " )
  78 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
  79   set(FFLAGS0 "-std=legacy -I. " )
  80   set(FFLAGS1 "-std=legacy -g -I. " )
  81   set(FFLAGS2 "-std=legacy -I. ")
  82   set(FFLAGS3 "-std=legacy -I. " )
  83 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
  84
  85
  86 # Add MPI compiler flags
  87 if(UNRES_WITH_MPI)
  88   set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
  89   set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
  90   set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
  91   set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
  92 endif(UNRES_WITH_MPI)
  93
  94 set_property(SOURCE ${UNRES_MD_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
  95 set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
  96 set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
  97 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
  98
  99 #=========================================
 100 # Settings for GAB force field
 101 #=========================================
 102 if(UNRES_MD_FF STREQUAL "GAB" )
 103   # set preprocesor flags
 104   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")
 105
 106 #=========================================
 107 #  Settings for E0LL2Y force field
 108 #=========================================
 109 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 110   # set preprocesor flags
 111   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
 112
 113 #=========================================
 114 #  Settings for 4P force field
 115 #=========================================
 116 elseif(UNRES_MD_FF STREQUAL "4P")
 117   set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 118 endif(UNRES_MD_FF STREQUAL "GAB")
 119
 120 if(UNRES_NEWGRAD)
 121  set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG ")
 122 endif()
 123
 124
 125 #=========================================
 126 # System specific flags
 127 #=========================================
 128 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 129   set(CPPFLAGS "${CPPFLAGS} -DLINUX")
 130 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 131
 132 #=========================================
 133 # Compiler specific flags
 134 #=========================================
 135
 136 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 137   # Add ifort preprocessor flags
 138   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 139 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 140   # Add new gfortran flags
 141   set(CPPFLAGS "${CPPFLAGS} -DG77")
 142 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 143   # Add old gfortran flags
 144   set(CPPFLAGS "${CPPFLAGS} -DG77")
 145 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 146   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 147   FILE(COPY ${CMAKE_SOURCE_DIR}/source/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 148   list(APPEND UNRES_MD_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 149 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 150
 151 #=========================================
 152 # Add MPI preprocessor flags
 153 #=========================================
 154 if (UNRES_WITH_MPI)
 155   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
 156 endif(UNRES_WITH_MPI)
 157
 158 #=========================================
 159 # Add 64-bit specific preprocessor flags
 160 #=========================================
 161 if (architektura STREQUAL "64")
 162   set(CPPFLAGS "${CPPFLAGS} -DAMD64")
 163 endif (architektura STREQUAL "64")
 164
 165
 166 #========================================
 167 #  Setting binary name
 168 #========================================
 169 if(UNRES_WITH_MPI)
 170   # binary with mpi
 171   if(UNRES_NEWGRAD)
 172    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_NEWGRAD.exe")
 173   else()
 174    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 175   endif()
 176 else(UNRES_WITH_MPI)
 177   # binary without mpi
 178   if(UNRES_NEWGRAD)
 179    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}_NEWGRAD.exe")
 180   else()
 181    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
 182   endif()
 183 endif(UNRES_WITH_MPI)
 184
 185 #=========================================
 186 # cinfo.f90 workaround for cmake
 187 #=========================================
 188 # get the current date
 189 TODAY(DATE)
 190 # generate cinfo.f90
 191
 192 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90")
 193 FILE(WRITE ${CINFO}
 194 "! CMake generated file cinfo.f90
 195        subroutine cinfo
 196        use io_units
 197        write(iout,*)'++++ Compile info ++++'
 198        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 199 ")
 200
 201 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
 202 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 203 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 204 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 205 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 206 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 207 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 208
 209 FILE(APPEND ${CINFO}
 210 "       write(iout,*)'++++ End of compile info ++++'
 211        return
 212        end ")
 213
 214 # add include path
 215 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 PROPERTY COMPILE_FLAGS "${FFLAGS} -I${CMAKE_CURRENT_SOURCE_DIR}")
 216
 217 #=========================================
 218 # Set full unres MD sources
 219 #=========================================
 220 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC1} ${UNRES_MD_SRC2} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 )
 221 set_property(SOURCE ${UNRES_MD_SRCS} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 222
 223 #=========================================
 224 # Build the binary
 225 #=========================================
 226 add_executable(UNRES_BIN ${UNRES_MD_SRCS} )
 227 set_target_properties(UNRES_BIN PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 228 set_property(TARGET UNRES_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 229
 230
 231 #=========================================
 232 # Link libraries
 233 #=========================================
 234 # link MPI library (libmpich.a)
 235
 236 if(UNRES_WITH_MPI)
 237   target_link_libraries( UNRES_BIN ${MPI_Fortran_LIBRARIES} )
 238 endif(UNRES_WITH_MPI)
 239 # link libxdrf.a
 240 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 241 target_link_libraries( UNRES_BIN xdrf )
 242
 243 #=========================================
 244 # Install Path
 245 #=========================================
 246 install(TARGETS UNRES_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
 247
 248 #=========================================
 249 # TESTS
 250 #=========================================
 251
 252 #-- Copy all the data files from the test directory into the source directory
 253 #SET(UNRES_TEST_FILES
 254 #       ala10.inp
 255 #    )
 256
 257 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
 258 #      SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
 259 #      MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
 260 #      ADD_CUSTOM_COMMAND (
 261 #          TARGET     ${UNRES_BIN}
 262 #          POST_BUILD
 263 #          COMMAND    ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
 264 #      )
 265 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
 266
 267 #=========================================
 268 # Generate data test files
 269 #=========================================
 270 #  test_single_ala.sh
 271 #=========================================
 272
 273 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 274 "#!/bin/sh
 275 export POT=GB
 276 export PREFIX=ala10
 277 #-----------------------------------------------------------------------------
 278 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 279 #-----------------------------------------------------------------------------
 280 DD=${CMAKE_SOURCE_DIR}/PARAM
 281 export BONDPAR=$DD/bond.parm
 282 export THETPAR=$DD/thetaml.5parm
 283 export ROTPAR=$DD/scgauss.parm
 284 export TORPAR=$DD/torsion_631Gdp.parm
 285 export TORDPAR=$DD/torsion_double_631Gdp.parm
 286 export ELEPAR=$DD/electr_631Gdp.parm
 287 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
 288 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 289 export SCPPAR=$DD/scp.parm
 290 export SCCORPAR=$DD/sccor_pdb_shelly.dat
 291 export PATTERN=$DD/patterns.cart
 292 #-----------------------------------------------------------------------------
 293 $UNRES_BIN
 294 ")
 295
 296 #
 297 # File permissions workaround
 298 #
 299 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 300         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 301         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 302 )
 303
 304
 305
 306 #=========================================
 307 #  ala10.inp
 308 #=========================================
 309
 310 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 311 "ala10 unblocked
 312 SEED=-1111333 MD ONE_LETTER rescale_mode=2
 313 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
 314 reset_moment=1000 reset_vel=1000
 315 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
 316 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
 317 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
 318 WVDWPP=0.11371 WHPB=1.00000                                                    &
 319 CUTOFF=7.00000 WCORR4=0.00000
 320 12
 321 XAAAAAAAAAAX
 322  0
 323  0
 324    90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000
 325    90.0000   90.0000
 326   180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
 327   180.0000
 328   110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000
 329   110.0000  110.0000
 330  -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
 331  -120.0000 -120.0000
 332 ")
 333
 334 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 335
 336 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 337         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 338
 339 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 340         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 341
 342 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
 343         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 344
 345 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
 346         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 347
 348 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
 349         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 350
 351 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
 352         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 353
 354 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
 355         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 356
 357 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
 358         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 359
 360 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
 361         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 362
 363 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
 364         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 365
 366
 367 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 368         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 369
 370 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
 371         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 372
 373 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
 374         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 375
 376 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 377         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 378
 379 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
 380         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 381         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 382 )
 383
 384 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 385         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 386         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 387 )
 388
 389 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 390         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 391         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 392 )
 393
 394
 395
 396 #=========================================
 397 #  test_prota_E0LL2Y.sh
 398 #=========================================
 399
 400 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 401 "#!/bin/sh
 402 export POT=GB
 403 export FGPROCS=$2
 404 export PREFIX=$1
 405 #-----------------------------------------------------------------------------
 406 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 407 #-----------------------------------------------------------------------------
 408 DD=${CMAKE_SOURCE_DIR}/PARAM
 409 export BONDPAR=$DD/bond_AM1.parm
 410 export THETPAR=$DD/theta_abinitio.parm
 411 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
 412 export TORPAR=$DD/torsion_631Gdp.parm
 413 export TORDPAR=$DD/torsion_double_631Gdp.parm
 414 export ELEPAR=$DD/electr_631Gdp.parm
 415 export SIDEPAR=$DD/scinter_$POT.parm
 416 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 417 export SCPPAR=$DD/scp.parm
 418 export SCCORPAR=$DD/sccor_am1_pawel.dat
 419 export THETPARPDB=$DD/thetaml.5parm
 420 export ROTPARPDB=$DD/scgauss.parm
 421 export PATTERN=$DD/patterns.cart
 422 #-----------------------------------------------------------------------------
 423 echo CTEST_FULL_OUTPUT
 424 $UNRES_BIN
 425 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 426 ")
 427
 428 #
 429 # File permissions workaround
 430 #
 431 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 432         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 433         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 434 )
 435
 436 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 437   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 438      MESSAGE (STATUS "LAM MPI library detected")
 439      set (boot_lam "-boot")
 440   else()
 441      set (boot_lam "")
 442   endif()
 443
 444   if (UNRES_SRUN)
 445    set (np "-n")
 446    set (mpiexec "srun")
 447   elseif(UNRES_MPIRUN)
 448    set (np "-np")
 449    set (mpiexec "mpirun")
 450   else()
 451    set (np "-np")
 452    set (mpiexec "mpiexec")
 453   endif()
 454
 455
 456 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 457 "#!/bin/sh
 458 export POT=GB
 459 export FGPROCS=$2
 460 export PREFIX=$1
 461 #-----------------------------------------------------------------------------
 462 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 463 #-----------------------------------------------------------------------------
 464 DD=${CMAKE_SOURCE_DIR}/PARAM
 465 export BONDPAR=$DD/bond_AM1.parm
 466 export THETPAR=$DD/theta_abinitio.parm
 467 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
 468 export TORPAR=$DD/torsion_631Gdp.parm
 469 export TORDPAR=$DD/torsion_double_631Gdp.parm
 470 export ELEPAR=$DD/electr_631Gdp.parm
 471 export SIDEPAR=$DD/scinter_$POT.parm
 472 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 473 export SCPPAR=$DD/scp.parm
 474 export SCCORPAR=$DD/sccor_am1_pawel.dat
 475 export THETPARPDB=$DD/thetaml.5parm
 476 export ROTPARPDB=$DD/scgauss.parm
 477 export PATTERN=$DD/patterns.cart
 478 #-----------------------------------------------------------------------------
 479 echo CTEST_FULL_OUTPUT
 480 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
 481 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 482 ")
 483
 484 #
 485 # File permissions workaround
 486 #
 487 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 488         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 489         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 490 )
 491
 492
 493 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 494
 495
 496
 497 # Add tests
 498
 499 if(NOT UNRES_WITH_MPI)
 500
 501   if(UNRES_MD_FF STREQUAL "GAB")
 502     add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 503   endif(UNRES_MD_FF STREQUAL "GAB")
 504
 505   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 506     add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
 507     add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
 508     add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 509     add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 510     add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
 511     add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
 512     add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
 513     add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
 514     add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1ei0_min 1 )
 515   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 516
 517 else(NOT UNRES_WITH_MPI)
 518
 519
 520   if(UNRES_MD_FF STREQUAL "GAB")
 521     add_test(NAME UNRES_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 522   endif(UNRES_MD_FF STREQUAL "GAB")
 523
 524   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 525     add_test(NAME UNRES_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
 526     add_test(NAME UNRES_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
 527     add_test(NAME UNRES_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
 528     add_test(NAME UNRES_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 529     add_test(NAME UNRES_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 530     add_test(NAME UNRES_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
 531     add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
 532     add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
 533     add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
 534     add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
 535     add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
 536   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 537
 538 endif(NOT UNRES_WITH_MPI)
 539