source/unres/src_MD-M/CMakeLists.txt

   1 #
   2 # CMake project file for UNRES with MD for single chains
   3 #
   4
   5 enable_language (Fortran)
   6
   7 #================================
   8 # Set source file lists
   9 #================================
  10 set(UNRES_MDM_SRC0
  11         add.f
  12         arcos.f
  13         banach.f
  14         bank.F
  15         blas.f
  16         bond_move.f
  17         cartder.F
  18         cartprint.f
  19         chainbuild.F
  20         check_bond.f
  21         checkder_p.F
  22         check_sc_distr.f
  23         compare_s1.F
  24         contact.f
  25         convert.f
  26         cored.f
  27         csa.f
  28         dihed_cons.F
  29         diff12.f
  30         distfit.f
  31         djacob.f
  32         econstr_local.F
  33         eigen.f
  34         elecont.f
  35         energy_split-sep.F
  36         entmcm.F
  37         fitsq.f
  38         gauss.f
  39         gen_rand_conf.F
  40         geomout.F
  41         gnmr1.f
  42         indexx.f
  43         initialize_p.F
  44         intcartderiv.F
  45         intcor.f
  46         intlocal.f
  47         int_to_cart.f
  48         kinetic_lesyng.f
  49         lagrangian_lesyng.F
  50         local_move.f
  51         map.f
  52         matmult.f
  53         mc.F
  54         mcm.F
  55         MD_A-MTS.F
  56         minimize_p.F
  57         minim_jlee.F
  58         minim_mcmf.F
  59         misc.f
  60         moments.f
  61         MP.F
  62         MREMD.F
  63         muca_md.f
  64         newconf.f
  65         parmread.F
  66         permut.F
  67         pinorm.f
  68         printmat.f
  69         prng_32.F
  70         q_measure.F
  71         ran.f
  72         randgens.f
  73         rattle.F
  74         readpdb.F
  75         readrtns_CSA.F
  76         refsys.f
  77         regularize.F
  78         rescode.f
  79         rmdd.f
  80         rmsd.F
  81         sc_move.F
  82         shift.F
  83         sort.f
  84         stochfric.F
  85         sumsld.f
  86         surfatom.f
  87         test.F
  88         thread.F
  89         timing.F
  90         together.F
  91         unres.F
  92         ssMD.F
  93 )
  94
  95 set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
  96
  97 set(UNRES_MDM_PP_SRC
  98         bank.F
  99         cartder.F
 100         chainbuild.F
 101         checkder_p.F
 102         compare_s1.F
 103         cored.f
 104         csa.f
 105         dihed_cons.F
 106         diff12.f
 107         econstr_local.F
 108         energy_p_new.F
 109         energy_p_new_barrier.F
 110         energy_p_new-sep_barrier.F
 111         energy_split-sep.F
 112         entmcm.F
 113         gen_rand_conf.F
 114         geomout.F
 115         gradient_p.F
 116         intcor.f
 117         initialize_p.F
 118         intcartderiv.F
 119         lagrangian_lesyng.F
 120         matmult.f
 121         mc.F
 122         mcm.F
 123         MD_A-MTS.F
 124         minimize_p.F
 125         minim_jlee.F
 126         minim_mcmf.F
 127         MP.F
 128         MREMD.F
 129         newconf.f
 130         parmread.F
 131         permut.F
 132         prng_32.F
 133         q_measure1.F
 134         q_measure3.F
 135         q_measure.F
 136         ran.f
 137         rattle.F
 138         readpdb.F
 139         readrtns_CSA.F
 140         regularize.F
 141         rmdd.f
 142         rmsd.F
 143         sc_move.F
 144         shift.F
 145         stochfric.F
 146         sumsld.f
 147         test.F
 148         thread.F
 149         timing.F
 150         together.F
 151         unres.F
 152         proc_proc.c
 153 )
 154
 155
 156 if(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
 157   set(UNRES_MDM_PP_SRC "${UNRES_MDM_PP_SRC} prng_32.F")
 158 endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
 159
 160
 161 #================================================
 162 # Set comipiler flags for different sourcefiles
 163 #================================================
 164 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 165   set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel " )
 166   set(FFLAGS1 "-w -g -d2 -CA -CB -mcmodel=medium -shared-intel " )
 167   set(FFLAGS2 "-w -g -00 -mcmodel=medium -shared-intel ")
 168   set(FFLAGS3 "-w -ipo -mcmodel=medium -shared-intel " )
 169 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 170   set(FFLAGS0 "-std=legacy -I. -mcmodel=medium " )
 171   set(FFLAGS1 "-std=legacy -g -I. -mcmodel=medium " )
 172   set(FFLAGS2 "-std=legacy -I. -mcmodel=medium ")
 173   set(FFLAGS3 "-std=legacy -I. -mcmodel=medium " )
 174 else ()
 175   set(FFLAGS0 " -mcmodel=medium " )
 176   set(FFLAGS3 " -mcmodel=medium " )
 177 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 178
 179
 180 # Add MPI compiler flags
 181 if(UNRES_WITH_MPI)
 182   set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
 183   set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
 184   set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
 185   set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
 186 endif(UNRES_WITH_MPI)
 187
 188 set_property(SOURCE ${UNRES_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
 189 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
 190 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
 191 set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 192
 193 #=========================================
 194 # Settings for GAB force field
 195 #=========================================
 196 if(UNRES_MD_FF STREQUAL "GAB" )
 197   # set preprocesor flags
 198   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
 199
 200 #=========================================
 201 #  Settings for E0LL2Y force field
 202 #=========================================
 203 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 204   # set preprocesor flags
 205   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
 206 elseif(UNRES_MD_FF STREQUAL "4P")
 207   set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 208 endif(UNRES_MD_FF STREQUAL "GAB")
 209
 210
 211 #=========================================
 212 # System specific flags
 213 #=========================================
 214 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 215   set(CPPFLAGS "${CPPFLAGS} -DLINUX")
 216 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 217
 218
 219 #=========================================
 220 # Compiler specific flags
 221 #=========================================
 222
 223 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 224   # Add ifort preprocessor flags
 225   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 226 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 227   # Add new gfortran flags
 228   set(CPPFLAGS "${CPPFLAGS} -DG77")
 229 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 230   # Add old gfortran flags
 231   set(CPPFLAGS "${CPPFLAGS} -DG77")
 232 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 233   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 234   FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 235   list(APPEND UNRES_MDM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 236 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 237
 238
 239 #=========================================
 240 # Add MPI preprocessor flags
 241 #=========================================
 242 if (UNRES_WITH_MPI)
 243   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
 244 endif(UNRES_WITH_MPI)
 245
 246
 247 #=========================================
 248 # add 64-bit specific preprocessor flags
 249 #=========================================
 250 if (architektura STREQUAL "64")
 251   set(CPPFLAGS "${CPPFLAGS} -DAMD64")
 252 endif (architektura STREQUAL "64")
 253
 254
 255
 256 # Apply preprocesor flags to *.F files
 257 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 258
 259 # Apply preprocesor flags to proc_proc.c
 260 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
 261
 262
 263 #========================================
 264 #  Setting binary name
 265 #========================================
 266 if(UNRES_WITH_MPI)
 267   # binary with mpi
 268   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 269 else(UNRES_WITH_MPI)
 270   # binary without mpi
 271   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
 272 endif(UNRES_WITH_MPI)
 273
 274 #=========================================
 275 # cinfo.f workaround for cmake
 276 #=========================================
 277 # get the current date
 278 TODAY(DATE)
 279 # generate cinfo.f
 280 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
 281 FILE(WRITE ${CINFO}
 282 "C CMake generated file
 283        subroutine cinfo
 284        include 'COMMON.IOUNITS'
 285        write(iout,*)'++++ Compile info ++++'
 286        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 287 ")
 288
 289 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
 290 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 291 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 292 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 293 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 294 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 295 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 296
 297 FILE(APPEND ${CINFO}
 298 "       write(iout,*)'++++ End of compile info ++++'
 299        return
 300        end ")
 301
 302
 303 # add include path
 304 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
 305
 306 #=========================================
 307 # Set full unres MD-M sources
 308 #=========================================
 309 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c )
 310
 311 #=========================================
 312 # Build the binary
 313 #=========================================
 314 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
 315 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 316 set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 317 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
 318
 319 #=========================================
 320 # Link libraries
 321 #=========================================
 322 # link MPI library (libmpich.a)
 323 if(UNRES_WITH_MPI)
 324   target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
 325 endif(UNRES_WITH_MPI)
 326 # link libxdrf.a
 327 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 328 target_link_libraries( UNRES_BIN-MD-M xdrf )
 329 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 330 set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -mcmodel=medium -shared-intel")
 331 else ()
 332 set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -mcmodel=medium ")
 333 endif ()
 334 #=========================================
 335 # Install Path
 336 #=========================================
 337 install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
 338
 339 #=========================================
 340 # TESTS
 341 #=========================================
 342
 343 #=========================================
 344 # Generate data test files
 345 #=========================================
 346 #  test_single_ala.sh
 347 #=========================================
 348
 349 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 350 "#!/bin/sh
 351 export POT=GB
 352 export PREFIX=ala10
 353 #-----------------------------------------------------------------------------
 354 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 355 #-----------------------------------------------------------------------------
 356 DD=${CMAKE_SOURCE_DIR}/PARAM
 357 export BONDPAR=$DD/bond.parm
 358 export THETPAR=$DD/thetaml.5parm
 359 export ROTPAR=$DD/scgauss.parm
 360 export TORPAR=$DD/torsion_631Gdp.parm
 361 export TORDPAR=$DD/torsion_double_631Gdp.parm
 362 export ELEPAR=$DD/electr_631Gdp.parm
 363 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
 364 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 365 export SCPPAR=$DD/scp.parm
 366 export SCCORPAR=$DD/sccor_pdb_shelly.dat
 367 export PATTERN=$DD/patterns.cart
 368 #-----------------------------------------------------------------------------
 369 $UNRES_BIN
 370 ")
 371
 372 #
 373 # File permissions workaround
 374 #
 375 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 376         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 377         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 378 )
 379
 380
 381
 382 #=========================================
 383 #  ala10.inp
 384 #=========================================
 385
 386 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 387 "ala10 unblocked
 388 SEED=-1111333 MD ONE_LETTER rescale_mode=2
 389 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
 390 reset_moment=1000 reset_vel=1000
 391 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
 392 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
 393 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
 394 WVDWPP=0.11371 WHPB=1.00000                                                    &
 395 CUTOFF=7.00000 WCORR4=0.00000
 396 12
 397 XAAAAAAAAAAX
 398  0
 399  0
 400    90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000
 401    90.0000   90.0000
 402   180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
 403   180.0000
 404   110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000
 405   110.0000  110.0000
 406  -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
 407  -120.0000 -120.0000
 408 ")
 409
 410 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 411
 412 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 413         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 414
 415 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 416         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 417
 418 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE_m.inp
 419         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 420
 421 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
 422         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 423
 424 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
 425         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 426
 427 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
 428         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 429
 430 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
 431         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 432
 433 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
 434         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 435
 436 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
 437         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 438
 439 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
 440         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 441
 442
 443 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 444         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 445
 446 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
 447         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 448
 449 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
 450         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 451
 452 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 453         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 454
 455 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
 456         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 457
 458 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
 459         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 460
 461 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ber.inp
 462         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 463
 464 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ene.inp
 465         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 466
 467 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-lang.inp
 468         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 469
 470 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-micro.inp
 471         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 472
 473 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-min.inp
 474         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 475
 476 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
 477         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 478         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 479 )
 480
 481 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 482         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 483         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 484 )
 485
 486 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 487         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 488         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 489 )
 490
 491 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 492         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 493
 494 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
 495         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 496
 497 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-checkgrad.inp
 498         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 499
 500 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
 501       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
 502
 503
 504 #=========================================
 505 #  test_prota_E0LL2Y.sh
 506 #=========================================
 507
 508 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 509 "#!/bin/sh
 510 export POT=GB
 511 export FGPROCS=$2
 512 export PREFIX=$1
 513 #-----------------------------------------------------------------------------
 514 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 515 #-----------------------------------------------------------------------------
 516 DD=${CMAKE_SOURCE_DIR}/PARAM
 517 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 518 export THETPAR=$DD/theta_abinitio_old_ext.parm
 519 export THETPARPDB=$DD/thetaml_ext.5parm
 520 export ROTPARPDB=$DD/scgauss_ext.parm
 521 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 522 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 523 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 524 export ELEPAR=$DD/electr_631Gdp_ext.parm
 525 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 526 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 527 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 528 export SCPPAR=$DD/scp_ext.parm
 529 export PATTERN=$DD/patterns.cart
 530 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 531 #-----------------------------------------------------------------------------
 532 echo CTEST_FULL_OUTPUT
 533 $UNRES_BIN
 534 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
 535 ")
 536
 537 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 538   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 539      MESSAGE (STATUS "LAM MPI library detected")
 540      set (boot_lam "-boot")
 541   else()
 542      set (boot_lam "")
 543   endif()
 544
 545   if (UNRES_SRUN)
 546    set (np "-n")
 547    set (mpiexec "srun")
 548   elseif(UNRES_MPIRUN)
 549    set (np "-np")
 550    set (mpiexec "mpirun")
 551   else()
 552    set (np "-np")
 553    set (mpiexec "mpiexec")
 554   endif()
 555
 556
 557 #
 558 # File permissions workaround
 559 #
 560 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 561         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 562         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 563 )
 564
 565 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 566 "#!/bin/sh
 567 export POT=GB
 568 export FGPROCS=$2
 569 export PREFIX=$1
 570 #-----------------------------------------------------------------------------
 571 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 572 #-----------------------------------------------------------------------------
 573 DD=${CMAKE_SOURCE_DIR}/PARAM
 574 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 575 export THETPAR=$DD/theta_abinitio_old_ext.parm
 576 export THETPARPDB=$DD/thetaml_ext.5parm
 577 export ROTPARPDB=$DD/scgauss_ext.parm
 578 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 579 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 580 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 581 export ELEPAR=$DD/electr_631Gdp_ext.parm
 582 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 583 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 584 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 585 export SCPPAR=$DD/scp_ext.parm
 586 export PATTERN=$DD/patterns.cart
 587 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 588 #-----------------------------------------------------------------------------
 589 echo CTEST_FULL_OUTPUT
 590 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file |grep -v NaN
 591 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
 592 ")
 593
 594 #
 595 # File permissions workaround
 596 #
 597 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 598         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 599         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 600 )
 601
 602
 603 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 604
 605
 606
 607 # Add tests
 608
 609 if(NOT UNRES_WITH_MPI)
 610
 611   if(UNRES_MD_FF STREQUAL "GAB")
 612     add_test(NAME UNRES_M_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 613   endif(UNRES_MD_FF STREQUAL "GAB")
 614
 615   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 616     add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
 617     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
 618     add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
 619     add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 620     add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 621     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
 622     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
 623 #no NH in MD-M
 624 #    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
 625     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
 626     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ene 1 )
 627     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-checkgrad 1 )
 628     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-min 1 )
 629     add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-micro 1 )
 630     add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ber 1 )
 631     add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-lang 1 )
 632   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 633
 634 else(NOT UNRES_WITH_MPI)
 635
 636
 637   if(UNRES_MD_FF STREQUAL "GAB")
 638     add_test(NAME UNRES_M_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 639   endif(UNRES_MD_FF STREQUAL "GAB")
 640
 641   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 642 # no NH in src_MD-M code
 643     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 )
 644     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 )
 645     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
 646     add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
 647     add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
 648     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 )
 649     add_test(NAME UNRES_M_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
 650     add_test(NAME UNRES_M_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 651     add_test(NAME UNRES_M_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 652     add_test(NAME UNRES_M_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
 653     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
 654 # no NH in src_MD-M code
 655 ##    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
 656     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
 657     add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
 658     add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
 659 #mutlichain
 660     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
 661     add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
 662     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
 663     add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
 664     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
 665 #    add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
 666 #    add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
 667 #    add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
 668   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 669
 670 endif(NOT UNRES_WITH_MPI)
 671