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 ${UNRES_MD_SRC0}
  49        fdisy.F90 fdiag.F90 machpd.F90
  50        quindibisectok.F90
  51        quindet2ok.F90)
  52 endif()
  53
  54 set(UNRES_MD_SRC1
  55         data/minim_data.F90
  56 )
  57
  58 set(UNRES_MD_SRC2
  59         minim.F90
  60         md_calc.F90
  61 )
  62
  63 set(UNRES_MD_SRC3
  64         io_config.F90
  65 )
  66
  67
  68 #================================================
  69 # Set compiler flags for different sourcefiles
  70 #================================================
  71 if (Fortran_COMPILER_NAME STREQUAL "ifort")
  72   set (CMAKE_Fortran_FLAGS_RELEASE " ")
  73   set (CMAKE_Fortran_FLAGS_DEBUG   "-O0 -g -traceback")
  74 #  set(FFLAGS0 "-fpp -c -CB -g -ip " )
  75   set(FFLAGS0 "-CB -g -ip -fpp  -heap-arrays -mcmodel=large" )
  76 #  set(FFLAGS0 "-O0 -CB -CA -g" )
  77   set(FFLAGS1 "-fpp -c -O " )
  78   set(FFLAGS2 "-fpp -c -g -CA -CB ")
  79   set(FFLAGS3 "-fpp -c -g -O0 " )
  80 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
  81   set(FFLAGS0 "-std=legacy -I. " )
  82   set(FFLAGS1 "-std=legacy -g -I. " )
  83   set(FFLAGS2 "-std=legacy -I. ")
  84   set(FFLAGS3 "-std=legacy -I. " )
  85 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
  86
  87
  88 # Add MPI compiler flags
  89 if(UNRES_WITH_MPI)
  90   set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
  91   set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
  92   set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
  93   set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
  94 endif(UNRES_WITH_MPI)
  95
  96 set_property(SOURCE ${UNRES_MD_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
  97 set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
  98 set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
  99 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 100
 101 #=========================================
 102 # Settings for GAB force field
 103 #=========================================
 104 if(UNRES_MD_FF STREQUAL "GAB" )
 105   # set preprocesor flags
 106   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")
 107
 108 #=========================================
 109 #  Settings for E0LL2Y force field
 110 #=========================================
 111 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 112   # set preprocesor flags
 113   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
 114 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
 115   # set preprocesor flags
 116   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0  -DNEWCORR -DCORRCD" )
 117
 118
 119 #=========================================
 120 #  Settings for 4P force field
 121 #=========================================
 122 elseif(UNRES_MD_FF STREQUAL "4P")
 123   set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 124 endif(UNRES_MD_FF STREQUAL "GAB")
 125
 126 if(UNRES_NEWGRAD)
 127  set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG ")
 128 endif()
 129
 130
 131 #=========================================
 132 # System specific flags
 133 #=========================================
 134 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 135   set(CPPFLAGS "${CPPFLAGS} -DLINUX")
 136 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 137
 138 #=========================================
 139 # Compiler specific flags
 140 #=========================================
 141
 142 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 143   # Add ifort preprocessor flags
 144   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 145 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 146   # Add new gfortran flags
 147   set(CPPFLAGS "${CPPFLAGS} -DG77")
 148 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 149   # Add old gfortran flags
 150   set(CPPFLAGS "${CPPFLAGS} -DG77")
 151 elseif (Fortran_COMPILER_NAME STREQUAL "pgF90")
 152   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 153   FILE(COPY ${CMAKE_SOURCE_DIR}/source/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 154   list(APPEND UNRES_MD_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 155 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 156
 157 #=========================================
 158 # Add MPI preprocessor flags
 159 #=========================================
 160 if (UNRES_WITH_MPI)
 161   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
 162 endif(UNRES_WITH_MPI)
 163
 164 #=========================================
 165 # Add 64-bit specific preprocessor flags
 166 #=========================================
 167 if (architektura STREQUAL "64")
 168   set(CPPFLAGS "${CPPFLAGS} -DAMD64")
 169 endif (architektura STREQUAL "64")
 170
 171
 172 #========================================
 173 #  Setting binary name
 174 #========================================
 175 if(UNRES_WITH_MPI)
 176   # binary with mpi
 177   if(UNRES_NEWGRAD)
 178    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_NEWGRAD.exe")
 179   else()
 180    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 181   endif()
 182 else(UNRES_WITH_MPI)
 183   # binary without mpi
 184   if(UNRES_NEWGRAD)
 185    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}_NEWGRAD.exe")
 186   else()
 187    set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
 188   endif()
 189 endif(UNRES_WITH_MPI)
 190
 191 #=========================================
 192 # cinfo.F90 workaround for cmake
 193 #=========================================
 194 # get the current date
 195 TODAY(DATE)
 196 # generate cinfo.F90
 197
 198 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90")
 199 FILE(WRITE ${CINFO}
 200 "! CMake generated file cinfo.F90
 201        subroutine cinfo
 202        use io_units
 203        write(iout,*)'++++ Compile info ++++'
 204        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 205 ")
 206
 207 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
 208 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 209 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 210 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 211 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 212 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 213 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 214
 215 FILE(APPEND ${CINFO}
 216 "       write(iout,*)'++++ End of compile info ++++'
 217        return
 218        end ")
 219
 220 # add include path
 221 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 PROPERTY COMPILE_FLAGS "${FFLAGS} -I${CMAKE_CURRENT_SOURCE_DIR}")
 222
 223 #=========================================
 224 # Set full unres MD sources
 225 #=========================================
 226 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC1} ${UNRES_MD_SRC2} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 )
 227 set_property(SOURCE ${UNRES_MD_SRCS} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 228
 229 #=========================================
 230 # Build the binary
 231 #=========================================
 232 add_executable(UNRES_BIN ${UNRES_MD_SRCS} )
 233 set_target_properties(UNRES_BIN PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 234 set_property(TARGET UNRES_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 235
 236
 237 #=========================================
 238 # Link libraries
 239 #=========================================
 240 # link MPI library (libmpich.a)
 241
 242 if(UNRES_WITH_MPI)
 243   target_link_libraries( UNRES_BIN ${MPI_Fortran_LIBRARIES} )
 244 endif(UNRES_WITH_MPI)
 245 # link libxdrf.a
 246 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 247 target_link_libraries( UNRES_BIN xdrf )
 248
 249 #=========================================
 250 # Install Path
 251 #=========================================
 252 install(TARGETS UNRES_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
 253
 254 #=========================================
 255 # TESTS
 256 #=========================================
 257
 258 #-- Copy all the data files from the test directory into the source directory
 259 #SET(UNRES_TEST_FILES
 260 #       ala10.inp
 261 #    )
 262
 263 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
 264 #      SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
 265 #      MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
 266 #      ADD_CUSTOM_COMMAND (
 267 #          TARGET     ${UNRES_BIN}
 268 #          POST_BUILD
 269 #          COMMAND    ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
 270 #      )
 271 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
 272
 273 #=========================================
 274 # Generate data test files
 275 #=========================================
 276 #  test_single_ala.sh
 277 #=========================================
 278
 279 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 280 "#!/bin/sh
 281 export POT=GB
 282 export PREFIX=ala10
 283 #-----------------------------------------------------------------------------
 284 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 285 #-----------------------------------------------------------------------------
 286 DD=${CMAKE_SOURCE_DIR}/PARAM
 287 export BONDPAR=$DD/bond.parm
 288 export THETPAR=$DD/thetaml.5parm
 289 export ROTPAR=$DD/scgauss.parm
 290 export TORPAR=$DD/torsion_631Gdp.parm
 291 export TORDPAR=$DD/torsion_double_631Gdp.parm
 292 export ELEPAR=$DD/electr_631Gdp.parm
 293 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
 294 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 295 export SCPPAR=$DD/scp.parm
 296 export SCCORPAR=$DD/sccor_pdb_shelly.dat
 297 export PATTERN=$DD/patterns.cart
 298 #-----------------------------------------------------------------------------
 299 $UNRES_BIN
 300 ")
 301
 302 #
 303 # File permissions workaround
 304 #
 305 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 306         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 307         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 308 )
 309
 310
 311
 312 #=========================================
 313 #  ala10.inp
 314 #=========================================
 315
 316 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 317 "ala10 unblocked
 318 SEED=-1111333 MD ONE_LETTER rescale_mode=2
 319 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
 320 reset_moment=1000 reset_vel=1000
 321 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
 322 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
 323 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
 324 WVDWPP=0.11371 WHPB=1.00000                                                    &
 325 CUTOFF=7.00000 WCORR4=0.00000
 326 12
 327 XAAAAAAAAAAX
 328  0
 329  0
 330    90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000
 331    90.0000   90.0000
 332   180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
 333   180.0000
 334   110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000
 335   110.0000  110.0000
 336  -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
 337  -120.0000 -120.0000
 338 ")
 339
 340 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 341
 342 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 343         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 344
 345 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 346         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 347
 348 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
 349         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 350
 351 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
 352         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 353
 354 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
 355         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 356
 357 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
 358         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 359
 360 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
 361         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 362
 363 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
 364         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 365
 366 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
 367         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 368
 369 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
 370         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 371
 372
 373 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 374         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 375
 376 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
 377         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 378
 379 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
 380         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 381
 382 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 383         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 384
 385 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
 386         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 387         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 388 )
 389
 390 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 391         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 392         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 393 )
 394
 395 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 396         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 397         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 398 )
 399
 400
 401
 402 #=========================================
 403 #  test_prota_E0LL2Y.sh
 404 #=========================================
 405
 406 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 407 "#!/bin/sh
 408 export POT=GB
 409 export FGPROCS=$2
 410 export PREFIX=$1
 411 #-----------------------------------------------------------------------------
 412 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 413 #-----------------------------------------------------------------------------
 414 DD=${CMAKE_SOURCE_DIR}/PARAM
 415 export BONDPAR=$DD/bond_AM1.parm
 416 export THETPAR=$DD/theta_abinitio.parm
 417 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
 418 export TORPAR=$DD/torsion_631Gdp.parm
 419 export TORDPAR=$DD/torsion_double_631Gdp.parm
 420 export ELEPAR=$DD/electr_631Gdp.parm
 421 export SIDEPAR=$DD/scinter_$POT.parm
 422 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 423 export SCPPAR=$DD/scp.parm
 424 export SCCORPAR=$DD/sccor_am1_pawel.dat
 425 export THETPARPDB=$DD/thetaml.5parm
 426 export ROTPARPDB=$DD/scgauss.parm
 427 export PATTERN=$DD/patterns.cart
 428 #-----------------------------------------------------------------------------
 429 echo CTEST_FULL_OUTPUT
 430 $UNRES_BIN
 431 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 432 ")
 433
 434 #
 435 # File permissions workaround
 436 #
 437 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 438         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 439         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 440 )
 441
 442 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 443   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 444      MESSAGE (STATUS "LAM MPI library detected")
 445      set (boot_lam "-boot")
 446   else()
 447      set (boot_lam "")
 448   endif()
 449
 450   if (UNRES_SRUN)
 451    set (np "-n")
 452    set (mpiexec "srun")
 453   elseif(UNRES_MPIRUN)
 454    set (np "-np")
 455    set (mpiexec "mpirun")
 456   else()
 457    set (np "-np")
 458    set (mpiexec "mpiexec")
 459   endif()
 460
 461
 462 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 463 "#!/bin/sh
 464 export POT=GB
 465 export FGPROCS=$2
 466 export PREFIX=$1
 467 #-----------------------------------------------------------------------------
 468 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 469 #-----------------------------------------------------------------------------
 470 DD=${CMAKE_SOURCE_DIR}/PARAM
 471 export BONDPAR=$DD/bond_AM1.parm
 472 export THETPAR=$DD/theta_abinitio.parm
 473 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
 474 export TORPAR=$DD/torsion_631Gdp.parm
 475 export TORDPAR=$DD/torsion_double_631Gdp.parm
 476 export ELEPAR=$DD/electr_631Gdp.parm
 477 export SIDEPAR=$DD/scinter_$POT.parm
 478 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 479 export SCPPAR=$DD/scp.parm
 480 export SCCORPAR=$DD/sccor_am1_pawel.dat
 481 export THETPARPDB=$DD/thetaml.5parm
 482 export ROTPARPDB=$DD/scgauss.parm
 483 export PATTERN=$DD/patterns.cart
 484 #-----------------------------------------------------------------------------
 485 echo CTEST_FULL_OUTPUT
 486 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
 487 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 488 ")
 489
 490 #
 491 # File permissions workaround
 492 #
 493 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 494         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 495         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 496 )
 497
 498
 499 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 500
 501
 502
 503 # Add tests
 504
 505 if(NOT UNRES_WITH_MPI)
 506
 507   if(UNRES_MD_FF STREQUAL "GAB")
 508     add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 509     add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
 510   endif(UNRES_MD_FF STREQUAL "GAB")
 511
 512   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 513     add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
 514     add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
 515     add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 516     add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 517     add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
 518     add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
 519     add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
 520     add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
 521     add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1ei0_min 1 )
 522   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 523
 524 else(NOT UNRES_WITH_MPI)
 525
 526
 527   if(UNRES_MD_FF STREQUAL "GAB")
 528     add_test(NAME UNRES_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 529     add_test(NAME UNRES_M_CHECKGRAD1_homology COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 )
 530   endif(UNRES_MD_FF STREQUAL "GAB")
 531
 532   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 533     add_test(NAME UNRES_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
 534     add_test(NAME UNRES_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
 535     add_test(NAME UNRES_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
 536     add_test(NAME UNRES_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 537     add_test(NAME UNRES_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 538     add_test(NAME UNRES_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
 539     add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
 540     add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
 541     add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
 542     add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
 543     add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
 544   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 545
 546 endif(NOT UNRES_WITH_MPI)
 547
 548
 549