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 "${UNRES_MDM_PP_SRC} prng_32.F")
 158 endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
 159
 160
 161 #================================================
 162 # Set comipiler flags for different sourcefiles
 163 #================================================
 164 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 165   set(FFLAGS0 "-ip -w" )
 166   set(FFLAGS1 "-w -g -d2 -CA -CB" )
 167   set(FFLAGS2 "-w -g -00 ")
 168   set(FFLAGS3 "-w -ipo " )
 169 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 170   set(FFLAGS0 "-std=legacy -I. " )
 171   set(FFLAGS1 "-std=legacy -g -I. " )
 172   set(FFLAGS2 "-std=legacy -I. ")
 173   set(FFLAGS3 "-std=legacy -I. " )
 174 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 175
 176
 177 # Add MPI compiler flags
 178 if(UNRES_WITH_MPI)
 179   set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
 180   set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
 181   set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
 182   set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
 183 endif(UNRES_WITH_MPI)
 184
 185 set_property(SOURCE ${UNRES_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
 186 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
 187 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
 188 set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 189
 190 #=========================================
 191 # Settings for GAB force field
 192 #=========================================
 193 if(UNRES_MD_FF STREQUAL "GAB" )
 194   # set preprocesor flags
 195   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
 196
 197 #=========================================
 198 #  Settings for E0LL2Y force field
 199 #=========================================
 200 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 201   # set preprocesor flags
 202   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
 203 elseif(UNRES_MD_FF STREQUAL "4P")
 204   set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 205 endif(UNRES_MD_FF STREQUAL "GAB")
 206
 207
 208 #=========================================
 209 # System specific flags
 210 #=========================================
 211 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 212   set(CPPFLAGS "${CPPFLAGS} -DLINUX")
 213 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 214
 215
 216 #=========================================
 217 # Compiler specific flags
 218 #=========================================
 219
 220 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 221   # Add ifort preprocessor flags
 222   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 223 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 224   # Add new gfortran flags
 225   set(CPPFLAGS "${CPPFLAGS} -DG77")
 226 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 227   # Add old gfortran flags
 228   set(CPPFLAGS "${CPPFLAGS} -DG77")
 229 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 230   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 231   FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 232   list(APPEND UNRES_MDM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 233 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 234
 235
 236 #=========================================
 237 # Add MPI preprocessor flags
 238 #=========================================
 239 if (UNRES_WITH_MPI)
 240   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
 241 endif(UNRES_WITH_MPI)
 242
 243
 244 #=========================================
 245 # add 64-bit specific preprocessor flags
 246 #=========================================
 247 if (architektura STREQUAL "64")
 248   set(CPPFLAGS "${CPPFLAGS} -DAMD64")
 249 endif (architektura STREQUAL "64")
 250
 251
 252
 253 # Apply preprocesor flags to *.F files
 254 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 255
 256 # Apply preprocesor flags to proc_proc.c
 257 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
 258
 259
 260 #========================================
 261 #  Setting binary name
 262 #========================================
 263 if(UNRES_WITH_MPI)
 264   # binary with mpi
 265   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 266 else(UNRES_WITH_MPI)
 267   # binary without mpi
 268   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
 269 endif(UNRES_WITH_MPI)
 270
 271 #=========================================
 272 # cinfo.f workaround for cmake
 273 #=========================================
 274 # get the current date
 275 TODAY(DATE)
 276 # generate cinfo.f
 277 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
 278 FILE(WRITE ${CINFO}
 279 "C CMake generated file
 280        subroutine cinfo
 281        include 'COMMON.IOUNITS'
 282        write(iout,*)'++++ Compile info ++++'
 283        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 284 ")
 285
 286 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
 287 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 288 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 289 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 290 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 291 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 292 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 293
 294 FILE(APPEND ${CINFO}
 295 "       write(iout,*)'++++ End of compile info ++++'
 296        return
 297        end ")
 298
 299
 300 # add include path
 301 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
 302
 303 #=========================================
 304 # Set full unres MD-M sources
 305 #=========================================
 306 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c )
 307
 308 #=========================================
 309 # Build the binary
 310 #=========================================
 311 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
 312 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 313 set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 314 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
 315
 316 #=========================================
 317 # Link libraries
 318 #=========================================
 319 # link MPI library (libmpich.a)
 320 if(UNRES_WITH_MPI)
 321   target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
 322 endif(UNRES_WITH_MPI)
 323 # link libxdrf.a
 324 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 325 target_link_libraries( UNRES_BIN-MD-M xdrf )
 326
 327 #=========================================
 328 # Install Path
 329 #=========================================
 330 install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
 331
 332 #=========================================
 333 # TESTS
 334 #=========================================
 335
 336 #=========================================
 337 # Generate data test files
 338 #=========================================
 339 #  test_single_ala.sh
 340 #=========================================
 341
 342 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 343 "#!/bin/sh
 344 export POT=GB
 345 export PREFIX=ala10
 346 #-----------------------------------------------------------------------------
 347 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 348 #-----------------------------------------------------------------------------
 349 DD=${CMAKE_SOURCE_DIR}/PARAM
 350 export BONDPAR=$DD/bond.parm
 351 export THETPAR=$DD/thetaml.5parm
 352 export ROTPAR=$DD/scgauss.parm
 353 export TORPAR=$DD/torsion_631Gdp.parm
 354 export TORDPAR=$DD/torsion_double_631Gdp.parm
 355 export ELEPAR=$DD/electr_631Gdp.parm
 356 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
 357 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 358 export SCPPAR=$DD/scp.parm
 359 export SCCORPAR=$DD/sccor_pdb_shelly.dat
 360 export PATTERN=$DD/patterns.cart
 361 #-----------------------------------------------------------------------------
 362 $UNRES_BIN
 363 ")
 364
 365 #
 366 # File permissions workaround
 367 #
 368 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 369         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 370         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 371 )
 372
 373
 374
 375 #=========================================
 376 #  ala10.inp
 377 #=========================================
 378
 379 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 380 "ala10 unblocked
 381 SEED=-1111333 MD ONE_LETTER rescale_mode=2
 382 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
 383 reset_moment=1000 reset_vel=1000
 384 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
 385 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
 386 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
 387 WVDWPP=0.11371 WHPB=1.00000                                                    &
 388 CUTOFF=7.00000 WCORR4=0.00000
 389 12
 390 XAAAAAAAAAAX
 391  0
 392  0
 393    90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000
 394    90.0000   90.0000
 395   180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
 396   180.0000
 397   110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000
 398   110.0000  110.0000
 399  -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
 400  -120.0000 -120.0000
 401 ")
 402
 403 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 404
 405 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 406         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 407
 408 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 409         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 410
 411 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE_m.inp
 412         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 413
 414 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
 415         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 416
 417 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
 418         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 419
 420 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
 421         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 422
 423 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
 424         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 425
 426 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
 427         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 428
 429 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
 430         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 431
 432 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
 433         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 434
 435
 436 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 437         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 438
 439 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
 440         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 441
 442 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
 443         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 444
 445 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 446         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 447
 448 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
 449         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 450
 451 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
 452         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 453
 454 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ber.inp
 455         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 456
 457 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ene.inp
 458         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 459
 460 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-lang.inp
 461         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 462
 463 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-micro.inp
 464         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 465
 466 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-min.inp
 467         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 468
 469 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
 470         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 471         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 472 )
 473
 474 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 475         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 476         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 477 )
 478
 479 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 480         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 481         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 482 )
 483
 484 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 485         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 486
 487 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
 488         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 489
 490 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-checkgrad.inp
 491         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 492
 493 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
 494       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
 495
 496
 497 #=========================================
 498 #  test_prota_E0LL2Y.sh
 499 #=========================================
 500
 501 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 502 "#!/bin/sh
 503 export POT=GB
 504 export FGPROCS=$2
 505 export PREFIX=$1
 506 #-----------------------------------------------------------------------------
 507 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 508 #-----------------------------------------------------------------------------
 509 DD=${CMAKE_SOURCE_DIR}/PARAM
 510 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 511 export THETPAR=$DD/theta_abinitio_old_ext.parm
 512 export THETPARPDB=$DD/thetaml_ext.5parm
 513 export ROTPARPDB=$DD/scgauss_ext.parm
 514 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 515 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 516 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 517 export ELEPAR=$DD/electr_631Gdp_ext.parm
 518 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 519 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 520 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 521 export SCPPAR=$DD/scp_ext.parm
 522 export PATTERN=$DD/patterns.cart
 523 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 524 #-----------------------------------------------------------------------------
 525 echo CTEST_FULL_OUTPUT
 526 $UNRES_BIN
 527 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
 528 ")
 529
 530 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 531   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 532      MESSAGE (STATUS "LAM MPI library detected")
 533      set (boot_lam "-boot")
 534   else()
 535      set (boot_lam "")
 536   endif()
 537
 538   if (UNRES_SRUN)
 539    set (np "-n")
 540    set (mpiexec "srun")
 541   elseif(UNRES_MPIRUN)
 542    set (np "-np")
 543    set (mpiexec "mpirun")
 544   else()
 545    set (np "-np")
 546    set (mpiexec "mpiexec")
 547   endif()
 548
 549
 550 #
 551 # File permissions workaround
 552 #
 553 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 554         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 555         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 556 )
 557
 558 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 559 "#!/bin/sh
 560 export POT=GB
 561 export FGPROCS=$2
 562 export PREFIX=$1
 563 #-----------------------------------------------------------------------------
 564 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 565 #-----------------------------------------------------------------------------
 566 DD=${CMAKE_SOURCE_DIR}/PARAM
 567 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 568 export THETPAR=$DD/theta_abinitio_old_ext.parm
 569 export THETPARPDB=$DD/thetaml_ext.5parm
 570 export ROTPARPDB=$DD/scgauss_ext.parm
 571 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 572 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 573 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 574 export ELEPAR=$DD/electr_631Gdp_ext.parm
 575 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 576 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 577 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 578 export SCPPAR=$DD/scp_ext.parm
 579 export PATTERN=$DD/patterns.cart
 580 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 581 #-----------------------------------------------------------------------------
 582 echo CTEST_FULL_OUTPUT
 583 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file |grep -v "NaN       NaN       NaN"
 584 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
 585 ")
 586
 587 #
 588 # File permissions workaround
 589 #
 590 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 591         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 592         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 593 )
 594
 595
 596 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 597
 598
 599
 600 # Add tests
 601
 602 if(NOT UNRES_WITH_MPI)
 603
 604   if(UNRES_MD_FF STREQUAL "GAB")
 605     add_test(NAME UNRES_M_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 606   endif(UNRES_MD_FF STREQUAL "GAB")
 607
 608   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 609     add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
 610     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
 611     add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
 612     add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 613     add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 614     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
 615     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
 616 #no NH in MD-M
 617 #    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
 618     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
 619     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ene 1 )
 620     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-checkgrad 1 )
 621     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-min 1 )
 622     add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-micro 1 )
 623     add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ber 1 )
 624     add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-lang 1 )
 625   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 626
 627 else(NOT UNRES_WITH_MPI)
 628
 629
 630   if(UNRES_MD_FF STREQUAL "GAB")
 631     add_test(NAME UNRES_M_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 632   endif(UNRES_MD_FF STREQUAL "GAB")
 633
 634   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 635 # no NH in src_MD-M code
 636     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 )
 637     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 )
 638     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
 639     add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
 640     add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
 641     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 )
 642     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 )
 643     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 )
 644     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 )
 645     add_test(NAME UNRES_M_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
 646     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
 647 # no NH in src_MD-M code
 648 ##    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
 649     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
 650     add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
 651     add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
 652 #mutlichain
 653     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
 654     add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
 655     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
 656     add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
 657     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
 658 #    add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
 659 #    add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
 660 #    add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
 661   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 662
 663 endif(NOT UNRES_WITH_MPI)
 664