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.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/1dkz_cut.pdb
 443         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 444
 445 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
 446         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 447
 448 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ber.inp
 449         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 450
 451 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ene.inp
 452         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 453
 454 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-lang.inp
 455         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 456
 457 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-micro.inp
 458         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 459
 460 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-min.inp
 461         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 462
 463 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
 464         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 465         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 466 )
 467
 468 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 469         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 470         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 471 )
 472
 473 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 474         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 475         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 476 )
 477
 478 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 479         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 480
 481 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
 482         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 483
 484 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-checkgrad.inp
 485         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 486
 487
 488 #=========================================
 489 #  test_prota_E0LL2Y.sh
 490 #=========================================
 491
 492 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 493 "#!/bin/sh
 494 export POT=GB
 495 export FGPROCS=$2
 496 export PREFIX=$1
 497 #-----------------------------------------------------------------------------
 498 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 499 #-----------------------------------------------------------------------------
 500 DD=${CMAKE_SOURCE_DIR}/PARAM
 501 export BONDPAR=$DD/bond_AM1.parm
 502 export THETPAR=$DD/theta_abinitio.parm
 503 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
 504 export TORPAR=$DD/torsion_631Gdp.parm
 505 export TORDPAR=$DD/torsion_double_631Gdp.parm
 506 export ELEPAR=$DD/electr_631Gdp.parm
 507 export SIDEPAR=$DD/scinter_$POT.parm
 508 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 509 export SCPPAR=$DD/scp.parm
 510 export SCCORPAR=$DD/sccor_am1_pawel.dat
 511 export THETPARPDB=$DD/thetaml.5parm
 512 export ROTPARPDB=$DD/scgauss.parm
 513 export PATTERN=$DD/patterns.cart
 514 #-----------------------------------------------------------------------------
 515 echo CTEST_FULL_OUTPUT
 516 $UNRES_BIN
 517 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 518 ")
 519
 520 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 521   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 522      MESSAGE (STATUS "LAM MPI library detected")
 523      set (boot_lam "-boot")
 524   else()
 525      set (boot_lam "")
 526   endif()
 527
 528   if (UNRES_SRUN)
 529    set (np "-n")
 530    set (mpiexec "srun")
 531   elseif(UNRES_MPIRUN)
 532    set (np "-np")
 533    set (mpiexec "mpirun")
 534   else()
 535    set (np "-np")
 536    set (mpiexec "mpiexec")
 537   endif()
 538
 539
 540 #
 541 # File permissions workaround
 542 #
 543 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 544         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 545         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 546 )
 547
 548 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 549 "#!/bin/sh
 550 export POT=GB
 551 export FGPROCS=$2
 552 export PREFIX=$1
 553 #-----------------------------------------------------------------------------
 554 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 555 #-----------------------------------------------------------------------------
 556 DD=${CMAKE_SOURCE_DIR}/PARAM
 557 export BONDPAR=$DD/bond_AM1.parm
 558 export THETPAR=$DD/theta_abinitio.parm
 559 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
 560 export TORPAR=$DD/torsion_631Gdp.parm
 561 export TORDPAR=$DD/torsion_double_631Gdp.parm
 562 export ELEPAR=$DD/electr_631Gdp.parm
 563 export SIDEPAR=$DD/scinter_$POT.parm
 564 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 565 export SCPPAR=$DD/scp.parm
 566 export SCCORPAR=$DD/sccor_am1_pawel.dat
 567 export THETPARPDB=$DD/thetaml.5parm
 568 export ROTPARPDB=$DD/scgauss.parm
 569 export PATTERN=$DD/patterns.cart
 570 #-----------------------------------------------------------------------------
 571 echo CTEST_FULL_OUTPUT
 572 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
 573 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
 574 ")
 575
 576 #
 577 # File permissions workaround
 578 #
 579 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 580         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 581         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 582 )
 583
 584
 585 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 586
 587
 588
 589 # Add tests
 590
 591 if(NOT UNRES_WITH_MPI)
 592
 593   if(UNRES_MD_FF STREQUAL "GAB")
 594     add_test(NAME UNRES_M_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 595   endif(UNRES_MD_FF STREQUAL "GAB")
 596
 597   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 598     add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
 599     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
 600     add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
 601     add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
 602     add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
 603     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
 604     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
 605 #no NH in MD-M
 606 #    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
 607     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
 608     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ene 1 )
 609     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-checkgrad 1 )
 610     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-min 1 )
 611     add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-micro 1 )
 612     add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ber 1 )
 613     add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-lang 1 )
 614   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 615
 616 else(NOT UNRES_WITH_MPI)
 617
 618
 619   if(UNRES_MD_FF STREQUAL "GAB")
 620     add_test(NAME UNRES_M_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 621   endif(UNRES_MD_FF STREQUAL "GAB")
 622
 623   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 624     add_test(NAME UNRES_M_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
 625     add_test(NAME UNRES_M_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
 626     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
 627     add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
 628     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 )
 629     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 )
 630     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 )
 631     add_test(NAME UNRES_M_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
 632     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
 633 # no NH in src_MD-M code
 634 #    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
 635     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
 636     add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
 637     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
 638     add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
 639     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
 640     add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
 641     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
 642     add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
 643     add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
 644     add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
 645
 646   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 647
 648 endif(NOT UNRES_WITH_MPI)
 649