source/unres/src-HCD-5D/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          cartprint.f
  18          chainbuild.F
  19          check_bond.f
  20          checkder_p.F
  21          check_sc_distr.f
  22          compare_s1.F
  23          contact.f
  24          convert.f
  25          cored.f
  26          csa.f
  27          dihed_cons.F
  28          diff12.f
  29          distfit.f
  30          djacob.f
  31          econstr_local.F
  32          eigen.f
  33          elecont.f
  34          energy_split-sep.F
  35          entmcm.F
  36          fitsq.f
  37          gauss.f
  38          gen_rand_conf.F
  39          geomout.F
  40          gnmr1.f
  41          indexx.f
  42          initialize_p.F
  43          intcartderiv.F
  44          intcor.f
  45          int_to_cart.f
  46          kinetic_lesyng.F
  47          lagrangian_lesyng.F
  48          local_move.f
  49          map.F
  50          matmult.f
  51          mc.F
  52          mcm.F
  53          MD_A-MTS.F
  54          minimize_p.F
  55          minim_jlee.F
  56          minim_mcmf.F
  57          misc.f
  58          moments.F
  59          MP.F
  60          MREMD.F
  61          muca_md.F
  62          newconf.f
  63          parmread.F
  64          permut.F
  65          pinorm.f
  66          printmat.f
  67          prng_32.F
  68          q_measure.F
  69          ran.f
  70          randgens.f
  71          rattle.F
  72          readpdb-mult.F
  73          readrtns_CSA.F
  74          refsys.f
  75          regularize.F
  76          rescode.f
  77          rmdd.f
  78          rmsd.F
  79          sc_move.F
  80          shift.F
  81          sort.f
  82          stochfric.F
  83          sumsld.f
  84          surfatom.f
  85          thread.F
  86          timing.F
  87          together.F
  88          unres.F
  89          ssMD.F
  90          mygauss.f
  91          econstr_qlike.F
  92          econstrq-PMF.F
  93          rmscalc.F
  94          chain_symmetry.F
  95          seq2chains.f
  96          iperm.f
  97          PMFprocess.F
  98          cart2intgrad.F
  99          inform.f iounit.f keys.f linmin.f math.f
 100          minima.f scales.f output.f lbfgs.F
 101          search.f optsave_dum.f
 102          fdisy.f fdiag.f machpd.f kinetic_CASC.F
 103          contact_cp.F
 104          make_xx_list.F
 105          int_from_cart.F
 106 )
 107
 108 set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
 109
 110 set(UNRES_MDM_PP_SRC
 111         bank.F
 112         chainbuild.F
 113         checkder_p.F
 114         compare_s1.F
 115         cored.f
 116         csa.f
 117         dihed_cons.F
 118         diff12.f
 119         econstr_local.F
 120         energy_p_new.F
 121         energy_p_new_barrier.F
 122         energy_p_new-sep_barrier.F
 123         energy_split-sep.F
 124         entmcm.F
 125         gen_rand_conf.F
 126         geomout.F
 127         gradient_p.F
 128         intcor.f
 129         initialize_p.F
 130         intcartderiv.F
 131         lagrangian_lesyng.F
 132         matmult.f
 133         mc.F
 134         mcm.F
 135         MD_A-MTS.F
 136         minimize_p.F
 137         minim_jlee.F
 138         minim_mcmf.F
 139         MP.F
 140         MREMD.F
 141         newconf.f
 142         parmread.F
 143         permut.F
 144         prng_32.F
 145         q_measure1.F
 146         q_measure3.F
 147         q_measure.F
 148         ran.f
 149         rattle.F
 150         readpdb-mult.F
 151         readrtns_CSA.F
 152         regularize.F
 153         rmdd.f
 154         rmsd.F
 155         sc_move.F
 156         shift.F
 157         stochfric.F
 158         sumsld.f
 159         thread.F
 160         timing.F
 161         together.F
 162         unres.F
 163         ssMD.F
 164         econstr_qlike.F
 165         econstrq-PMF.F
 166         rmscalc.F
 167         chain_symmetry.F
 168         PMFprocess.F
 169         cart2intgrad.F
 170         lbfgs.F
 171         kinetic_CASC.F
 172         kinetic_lesyng.F
 173         map.F
 174         moments.F
 175         muca_md.F
 176         contact_cp.F
 177         make_xx_list.F
 178         int_from_cart.F
 179 )
 180
 181 if(UNRES_DFA)
 182  set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} dfa.F )
 183  set(UNRES_MDM_PP_SRC ${UNRES_MDM_PP_SRC} dfa.F )
 184 endif(UNRES_DFA)
 185
 186
 187 #================================================
 188 # Set compiler flags for different sourcefiles
 189 #================================================
 190 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 191   set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel" )
 192 #  set(FFLAGS1 "-w -g -d2 -CA -CB" )
 193 #  set(FFLAGS2 "-w -g -00 ")
 194   set(FFLAGS3 "-w -ipo -mcmodel=medium -shared-intel" )
 195 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 196   set(FFLAGS0 "-std=legacy -I. -mcmodel=medium" )
 197 #  set(FFLAGS1 "-std=legacy -g -I. " )
 198 #  set(FFLAGS2 "-std=legacy -I. ")
 199   set(FFLAGS3 "-std=legacy -I. -mcmodel=medium" )
 200 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 201   set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. " )
 202   set(FFLAGS3 "-mcmodel=medium -Mlarge_arrays -I. " )
 203 elseif (Fortran_COMPILER_NAME STREQUAL "ftn")
 204   set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel" )
 205   set(FFLAGS3 "-ip -w -mcmodel=medium -shared-intel" )
 206 else ()
 207   set(FFLAGS0 "-I. -mcmodel=medium" )
 208   set(FFLAGS3 "-I. -mcmodel=medium" )
 209 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 210
 211
 212 # Add MPI compiler flags
 213 if(UNRES_WITH_MPI)
 214  if (NOT MPI_Fortran_INCLUDE_PATH STREQUAL "")
 215   set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
 216 #  set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
 217 #  set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
 218   set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
 219  endif ()
 220 endif(UNRES_WITH_MPI)
 221
 222 set_property(SOURCE ${UNRES_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
 223 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
 224 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
 225 set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 226
 227 #=========================================
 228 # Settings for GAB force field
 229 #=========================================
 230 if(UNRES_MD_FF STREQUAL "GAB" )
 231   # set preprocesor flags
 232   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY" )
 233
 234 #=========================================
 235 #  Settings for E0LL2Y force field
 236 #=========================================
 237 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 238   # set preprocesor flags
 239   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DFOURBODY" )
 240 elseif(UNRES_MD_FF STREQUAL "4P")
 241   set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DFOURBODY" )
 242 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
 243   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
 244 endif(UNRES_MD_FF STREQUAL "GAB")
 245
 246 if(UNRES_DFA)
 247  set(CPPFLAGS "${CPPFLAGS} -DDFA")
 248 endif(UNRES_DFA)
 249
 250 if(UNRES_5D)
 251  if (UNRES_SUMSLD)
 252   set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG " )
 253  else()
 254   set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG -DLBFGS" )
 255  endif()
 256 endif()
 257
 258 #=========================================
 259 # System specific flags
 260 #=========================================
 261 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 262   set(CPPFLAGS "${CPPFLAGS} -DLINUX")
 263 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 264
 265
 266 #=========================================
 267 # Compiler specific flags
 268 #=========================================
 269
 270 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 271   # Add ifort preprocessor flags
 272   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 273 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 274   # Add new gfortran flags
 275   set(CPPFLAGS "${CPPFLAGS} -DG77")
 276 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 277   # Add old gfortran flags
 278   set(CPPFLAGS "${CPPFLAGS} -DG77")
 279 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 280   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 281   FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 282   list(APPEND UNRES_MDM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 283 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 284
 285
 286 #=========================================
 287 # Add MPI preprocessor flags
 288 #=========================================
 289 if (UNRES_WITH_MPI)
 290   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
 291 endif(UNRES_WITH_MPI)
 292
 293
 294 #=========================================
 295 # add 64-bit specific preprocessor flags
 296 #=========================================
 297 if (architektura STREQUAL "64")
 298   set(CPPFLAGS "${CPPFLAGS} -DAMD64")
 299 endif (architektura STREQUAL "64")
 300
 301
 302
 303 # Apply preprocesor flags to *.F files
 304 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 305
 306 # Apply preprocesor flags to proc_proc.c
 307 #set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
 308
 309
 310 #========================================
 311 #  Setting binary name
 312 #========================================
 313
 314 set(DFA "")
 315 set(HCD-5D "")
 316 if(UNRES_DFA)
 317  set(DFA "_DFA")
 318 endif()
 319 if(UNRES_5D)
 320  if (UNRES_SUMSLD)
 321   set(HCD-5D "_HCD-5D-SUMSLD")
 322  else()
 323   set(HCD-5D "_HCD-5D")
 324  endif()
 325 endif()
 326
 327 if(UNRES_WITH_MPI)
 328   # binary with mpi
 329   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
 330 else(UNRES_WITH_MPI)
 331   # binary without mpi
 332   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
 333 endif(UNRES_WITH_MPI)
 334
 335 #=========================================
 336 # cinfo.f workaround for cmake
 337 #=========================================
 338 # get the current date
 339 TODAY(DATE)
 340 # generate cinfo.f
 341 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
 342 FILE(WRITE ${CINFO}
 343 "C CMake generated file
 344        subroutine cinfo
 345        include 'COMMON.IOUNITS'
 346        write(iout,*)'++++ Compile info ++++'
 347        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 348 ")
 349
 350 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
 351 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 352 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 353 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 354 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 355 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 356 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 357
 358 FILE(APPEND ${CINFO}
 359 "       write(iout,*)'++++ End of compile info ++++'
 360        return
 361        end ")
 362
 363
 364 # add include path
 365 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
 366
 367 #=========================================
 368 # Set full unres MD-M sources
 369 #=========================================
 370 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
 371
 372 #=========================================
 373 # Build the binary
 374 #=========================================
 375 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
 376 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 377 set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 378 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
 379
 380 #=========================================
 381 # Link libraries
 382 #=========================================
 383 # link MPI library (libmpich.a)
 384 if(UNRES_WITH_MPI)
 385   target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
 386 endif(UNRES_WITH_MPI)
 387 # link libxdrf.a
 388 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 389 target_link_libraries( UNRES_BIN-MD-M xdrf )
 390 #
 391 set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -mcmodel=medium -shared-intel")
 392
 393 #=========================================
 394 # Install Path
 395 #=========================================
 396 install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
 397
 398 #=========================================
 399 # TESTS
 400 #=========================================
 401
 402 #=========================================
 403 # Generate data test files
 404 #=========================================
 405 #  test_single_ala.sh
 406 #=========================================
 407
 408 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 409 "#!/bin/sh
 410 export POT=GB
 411 export PREFIX=ala10
 412 #-----------------------------------------------------------------------------
 413 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 414 #-----------------------------------------------------------------------------
 415 DD=${CMAKE_SOURCE_DIR}/PARAM
 416 export BONDPAR=$DD/bond.parm
 417 export THETPAR=$DD/thetaml.5parm
 418 export ROTPAR=$DD/scgauss.parm
 419 export TORPAR=$DD/torsion_631Gdp.parm
 420 export TORDPAR=$DD/torsion_double_631Gdp.parm
 421 export ELEPAR=$DD/electr_631Gdp.parm
 422 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
 423 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 424 export SCPPAR=$DD/scp.parm
 425 export SCCORPAR=$DD/sccor_pdb_shelly.dat
 426 export PATTERN=$DD/patterns.cart
 427 #-----------------------------------------------------------------------------
 428 $UNRES_BIN
 429 ")
 430
 431 #
 432 # File permissions workaround
 433 #
 434 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 435         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 436         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 437 )
 438
 439
 440
 441 #=========================================
 442 #  ala10.inp
 443 #=========================================
 444
 445 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 446 "ala10 unblocked
 447 SEED=-1111333 MD ONE_LETTER rescale_mode=2
 448 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
 449 reset_moment=1000 reset_vel=1000
 450 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
 451 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
 452 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
 453 WVDWPP=0.11371 WHPB=1.00000                                                    &
 454 CUTOFF=7.00000 WCORR4=0.00000
 455 12
 456 XAAAAAAAAAAX
 457  0
 458  0
 459    90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000
 460    90.0000   90.0000
 461   180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
 462   180.0000
 463   110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000
 464   110.0000  110.0000
 465  -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
 466  -120.0000 -120.0000
 467 ")
 468
 469 if(UNRES_CSA_FF STREQUAL "4P")
 470
 471 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_4P.inp
 472         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 473
 474 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.inp
 475         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 476
 477 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.CSA.native.int
 478         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 479
 480
 481 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
 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
 487 #=========================================
 488 #  test_csa_4P.sh
 489 #=========================================
 490
 491 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
 492 "#!/bin/sh
 493 export POT=GB
 494 export FGPROCS=1
 495 export PREFIX=$1
 496 #-----------------------------------------------------------------------------
 497 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 498 #-----------------------------------------------------------------------------
 499 DD=${CMAKE_SOURCE_DIR}/PARAM
 500 export BONDPAR=$DD/bond.parm
 501 export THETPAR=$DD/thetaml.5parm
 502 export ROTPAR=$DD/scgauss.parm
 503 export TORPAR=$DD/torsion_631Gdp.parm
 504 export TORDPAR=$DD/torsion_double_631Gdp.parm
 505 export ELEPAR=$DD/electr_631Gdp.parm
 506 export SIDEPAR=$DD/sc_GB_opt.4P5_iter33_3r
 507 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 508 #export SCCORPAR=$DD/rotcorr_AM1.parm
 509 export SCCORPAR=$DD/sccor_am1_pawel.dat
 510 export SCPPAR=$DD/scp.parm
 511 export PATTERN=$DD/patterns.cart
 512 export PRINT_PARM=NO
 513 #-----------------------------------------------------------------------------
 514 echo CTEST_FULL_OUTPUT
 515 $UNRES_BIN
 516 ./csa_energy_check.sh $1
 517 ")
 518
 519 #
 520 # File permissions workaround
 521 #
 522 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
 523         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 524         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 525 )
 526 endif(UNRES_CSA_FF STREQUAL "4P")
 527
 528 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
 529
 530 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa.inp
 531         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 532
 533 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.inp
 534         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 535
 536 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
 537         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 538
 539
 540 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
 541         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 542         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 543 )
 544
 545
 546 #=========================================
 547 #  test_csa_E0LL2Y.sh
 548 #=========================================
 549
 550 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
 551 "#!/bin/sh
 552 export POT=GB
 553 export FGPROCS=1
 554 export PREFIX=$1
 555 #-----------------------------------------------------------------------------
 556 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 557 #-----------------------------------------------------------------------------
 558 DD=${CMAKE_SOURCE_DIR}/PARAM
 559 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 560 export THETPAR=$DD/theta_abinitio_old_ext.parm
 561 export THETPARPDB=$DD/thetaml_ext.5parm
 562 export ROTPARPDB=$DD/scgauss_ext.parm
 563 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 564 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 565 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 566 export ELEPAR=$DD/electr_631Gdp_ext.parm
 567 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 568 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 569 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 570 export SCPPAR=$DD/scp_ext.parm
 571 export PATTERN=$DD/patterns.cart
 572 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 573 export PRINT_PARM=NO
 574 #-----------------------------------------------------------------------------
 575 echo CTEST_FULL_OUTPUT
 576 $UNRES_BIN |grep -v GenSide
 577 ./csa_energy_check.sh $1
 578 ")
 579
 580 #
 581 # File permissions workaround
 582 #
 583 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
 584         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 585         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 586 )
 587 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
 588
 589
 590
 591 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 592
 593 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 594         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 595
 596 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 597         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 598
 599 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE_m.inp
 600         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 601
 602 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
 603         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 604
 605 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
 606         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 607
 608 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
 609         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 610
 611 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
 612         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 613
 614 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
 615         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 616
 617 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
 618         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 619
 620 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
 621         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 622
 623
 624 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 625         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 626
 627 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
 628         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 629
 630 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
 631         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 632
 633 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 634         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 635
 636 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
 637         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 638
 639 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
 640         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 641
 642 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ber.inp
 643         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 644
 645 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ene.inp
 646         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 647
 648 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-lang.inp
 649         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 650
 651 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-micro.inp
 652         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 653
 654 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-min.inp
 655         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 656
 657 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
 658         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 659         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 660 )
 661
 662 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 663         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 664         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 665 )
 666
 667 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 668         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 669         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 670 )
 671
 672 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_plot.py
 673         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 674         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 675 )
 676
 677 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 678         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 679
 680 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
 681         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 682
 683 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-checkgrad.inp
 684         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 685
 686 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
 687       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
 688
 689
 690 #=========================================
 691 #  test_prota_E0LL2Y.sh
 692 #=========================================
 693
 694 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 695 "#!/bin/sh
 696 export POT=GB
 697 export FGPROCS=$2
 698 export PREFIX=$1
 699 #-----------------------------------------------------------------------------
 700 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 701 #-----------------------------------------------------------------------------
 702 DD=${CMAKE_SOURCE_DIR}/PARAM
 703 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 704 export THETPAR=$DD/theta_abinitio_old_ext.parm
 705 export THETPARPDB=$DD/thetaml_ext.5parm
 706 export ROTPARPDB=$DD/scgauss_ext.parm
 707 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 708 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 709 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 710 export ELEPAR=$DD/electr_631Gdp_ext.parm
 711 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 712 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 713 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 714 export SCPPAR=$DD/scp_ext.parm
 715 export PATTERN=$DD/patterns.cart
 716 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 717 #-----------------------------------------------------------------------------
 718 echo CTEST_FULL_OUTPUT
 719 $UNRES_BIN
 720 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
 721 ")
 722
 723 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 724   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 725      MESSAGE (STATUS "LAM MPI library detected")
 726      set (boot_lam "-boot")
 727   else()
 728      set (boot_lam "")
 729   endif()
 730
 731   if (UNRES_SRUN)
 732    set (np "-n")
 733    set (mpiexec "srun")
 734   elseif(UNRES_MPIRUN)
 735    set (np "-np")
 736    set (mpiexec "mpirun")
 737   else()
 738    set (np "-np")
 739    set (mpiexec "mpiexec")
 740   endif()
 741
 742
 743 #
 744 # File permissions workaround
 745 #
 746 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 747         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 748         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 749 )
 750
 751 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 752 "#!/bin/sh
 753 export POT=GB
 754 export FGPROCS=$2
 755 export PREFIX=$1
 756 #-----------------------------------------------------------------------------
 757 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 758 #-----------------------------------------------------------------------------
 759 DD=${CMAKE_SOURCE_DIR}/PARAM
 760 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 761 export THETPAR=$DD/theta_abinitio_old_ext.parm
 762 export THETPARPDB=$DD/thetaml_ext.5parm
 763 export ROTPARPDB=$DD/scgauss_ext.parm
 764 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 765 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 766 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 767 export ELEPAR=$DD/electr_631Gdp_ext.parm
 768 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 769 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 770 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 771 export SCPPAR=$DD/scp_ext.parm
 772 export PATTERN=$DD/patterns.cart
 773 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 774 #-----------------------------------------------------------------------------
 775 echo CTEST_FULL_OUTPUT
 776 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
 777 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
 778 ")
 779
 780 #
 781 # File permissions workaround
 782 #
 783 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 784         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 785         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 786 )
 787
 788 if(UNRES_DFA)
 789 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
 790         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 791
 792 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 793         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
 794
 795 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 796         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
 797
 798
 799 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
 800         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
 801         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 802 )
 803
 804 endif()
 805
 806
 807 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 808
 809
 810 if(UNRES_CSA_FF STREQUAL "NEWCORR")
 811
 812 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_csa.inp
 813         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 814
 815 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_csa_local.inp
 816         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 817
 818 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
 819         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 820
 821
 822 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/csa_energy_check.sh
 823         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 824         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 825 )
 826
 827
 828 #=========================================
 829 #  test_csa_E0LL2Y.sh
 830 #=========================================
 831
 832 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
 833 "#!/bin/sh
 834 export POT=GB
 835 export FGPROCS=1
 836 export PREFIX=$1
 837 #-----------------------------------------------------------------------------
 838 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 839 #-----------------------------------------------------------------------------
 840 DD=${CMAKE_SOURCE_DIR}/PARAM
 841 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 842 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 843 export THETPARPDB=$DD/thetaml_ext.5parm
 844 export ROTPARPDB=$DD/scgauss_ext.parm
 845 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 846 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 847 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 848 export ELEPAR=$DD/electr_631Gdp_ext.parm
 849 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 850 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 851 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 852 export SCPPAR=$DD/scp_ext.parm
 853 export PATTERN=$DD/patterns.cart
 854 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 855 export PRINT_PARM=NO
 856 #-----------------------------------------------------------------------------
 857 echo CTEST_FULL_OUTPUT
 858 $UNRES_BIN |grep -v GenSide
 859 ./csa_energy_check.sh $1
 860 ")
 861
 862 #
 863 # File permissions workaround
 864 #
 865 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
 866         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 867         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 868 )
 869
 870
 871
 872
 873 endif(UNRES_CSA_FF STREQUAL "NEWCORR")
 874
 875
 876
 877 if(UNRES_MD_FF STREQUAL "NEWCORR")
 878
 879 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 880         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 881
 882 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 883         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 884
 885 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_ENE_m.inp
 886         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 887
 888 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_MIN_CART.inp
 889         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 890
 891 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_micro.inp
 892         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 893
 894 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_INT.inp
 895         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 896
 897 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_REGULAR_INT.inp
 898         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 899
 900 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_B.inp
 901         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 902
 903 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_L.inp
 904         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 905
 906 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_NH.inp
 907         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 908
 909
 910 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 911         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 912
 913 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_remd.inp
 914         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 915
 916 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1ei0_min.inp
 917         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 918
 919 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 920         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 921
 922 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
 923         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 924
 925 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
 926         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 927
 928 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ber.inp
 929         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 930
 931 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ene.inp
 932         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 933
 934 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-lang.inp
 935         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 936
 937 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-micro.inp
 938         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 939
 940 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-min.inp
 941         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 942
 943 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_unres_energy_check_mult.sh
 944         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 945         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 946 )
 947
 948 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 949         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 950         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 951 )
 952
 953 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 954         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 955         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 956 )
 957
 958 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_plot.py
 959         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 960         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 961 )
 962
 963 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 964         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 965
 966 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_CHECKGRAD.inp
 967         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 968
 969 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-checkgrad.inp
 970         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 971
 972 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
 973       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.pdb" )
 974
 975 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
 976       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.sco" )
 977
 978 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/Ts866_checkgrad_full.inp
 979         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 980
 981
 982
 983 #=========================================
 984 #  test_prota_E0LL2Y.sh
 985 #=========================================
 986
 987 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 988 "#!/bin/sh
 989 export POT=GB
 990 export FGPROCS=$2
 991 export PREFIX=$1
 992 #-----------------------------------------------------------------------------
 993 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 994 #-----------------------------------------------------------------------------
 995 DD=${CMAKE_SOURCE_DIR}/PARAM
 996 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 997 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 998 export THETPARPDB=$DD/thetaml_ext.5parm
 999 export ROTPARPDB=$DD/scgauss_ext.parm
1000 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
1001 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
1002 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
1003 export ELEPAR=$DD/electr_631Gdp_ext.parm
1004 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
1005 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1006 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
1007 export SCPPAR=$DD/scp_ext.parm
1008 export PATTERN=$DD/patterns.cart
1009 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
1010 #-----------------------------------------------------------------------------
1011 echo CTEST_FULL_OUTPUT
1012 $UNRES_BIN
1013 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
1014 ")
1015
1016 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
1017   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
1018      MESSAGE (STATUS "LAM MPI library detected")
1019      set (boot_lam "-boot")
1020   else()
1021      set (boot_lam "")
1022   endif()
1023
1024   if (UNRES_SRUN)
1025    set (np "-n")
1026    set (mpiexec "srun")
1027   elseif(UNRES_MPIRUN)
1028    set (np "-np")
1029    set (mpiexec "mpirun")
1030   else()
1031    set (np "-np")
1032    set (mpiexec "mpiexec")
1033   endif()
1034
1035
1036 #
1037 # File permissions workaround
1038 #
1039 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
1040         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
1041         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1042 )
1043
1044 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
1045 "#!/bin/sh
1046 export POT=GB
1047 export FGPROCS=$2
1048 export PREFIX=$1
1049 #-----------------------------------------------------------------------------
1050 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
1051 #-----------------------------------------------------------------------------
1052 DD=${CMAKE_SOURCE_DIR}/PARAM
1053 export BONDPAR=$DD/bond_AM1_ext_dum.parm
1054 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1055 export THETPARPDB=$DD/thetaml_ext.5parm
1056 export ROTPARPDB=$DD/scgauss_ext.parm
1057 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
1058 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
1059 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
1060 export ELEPAR=$DD/electr_631Gdp_ext.parm
1061 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
1062 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1063 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
1064 export SCPPAR=$DD/scp_ext.parm
1065 export PATTERN=$DD/patterns.cart
1066 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
1067 #-----------------------------------------------------------------------------
1068 echo CTEST_FULL_OUTPUT
1069 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
1070 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
1071 ")
1072
1073 #
1074 # File permissions workaround
1075 #
1076 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
1077         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
1078         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1079 )
1080
1081 if(UNRES_DFA)
1082
1083 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1084         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.sco" )
1085
1086 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1087         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.pdb" )
1088
1089 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1090         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.dat" )
1091
1092 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
1093         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1094
1095 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
1096         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1097
1098 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
1099         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1100         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1101 )
1102
1103 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
1104         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*" )
1105
1106 endif(UNRES_DFA)
1107 endif(UNRES_MD_FF STREQUAL "NEWCORR")
1108
1109
1110
1111 # Add tests
1112
1113 if(NOT UNRES_WITH_MPI)
1114
1115   if(UNRES_MD_FF STREQUAL "GAB")
1116     add_test(NAME UNRES_M_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
1117   endif(UNRES_MD_FF STREQUAL "GAB")
1118
1119   if(UNRES_MD_FF STREQUAL "E0LL2Y")
1120     add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
1121     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1122     add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
1123     add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
1124     add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
1125     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
1126     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
1127 #no NH in MD-M
1128 #    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
1129     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
1130     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ene 1 )
1131     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-checkgrad 1 )
1132     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-min 1 )
1133     add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-micro 1 )
1134     add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ber 1 )
1135     add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-lang 1 )
1136   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
1137
1138 else(NOT UNRES_WITH_MPI)
1139
1140   if(UNRES_CSA_FF STREQUAL "4P")
1141     add_test(NAME UNRES_CSA_global COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_4P )
1142     add_test(NAME UNRES_CSA_local COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_local_4P )
1143   endif(UNRES_CSA_FF STREQUAL "4P")
1144
1145   if(UNRES_CSA_FF STREQUAL "E0LL2Y")
1146 #    add_test(NAME UNRES_CSA_global_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa )
1147 #    add_test(NAME UNRES_CSA_local_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa_local )
1148   endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
1149
1150   if(UNRES_MD_FF STREQUAL "GAB")
1151     add_test(NAME UNRES_M_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
1152   endif(UNRES_MD_FF STREQUAL "GAB")
1153
1154   if(UNRES_MD_FF STREQUAL "E0LL2Y")
1155 # no NH in src_MD-M code
1156     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 )
1157     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 )
1158     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
1159     add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1160     add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
1161     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 )
1162     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 )
1163     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 )
1164     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 )
1165     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
1166     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
1167 # no NH in src_MD-M code
1168 ##    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
1169     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
1170     add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
1171     add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
1172 #mutlichain
1173     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
1174     add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
1175     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
1176     add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
1177     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
1178 #    add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
1179 #    add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
1180 #    add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
1181     if(UNRES_DFA)
1182         FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
1183         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1184         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
1185      add_test(NAME UNRES_CHECKGRAD1_dfa COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa)
1186      add_test(NAME UNRES_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/test_mpi_E0LL2Y.sh remd_dfa 1 8 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1187     endif()
1188   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
1189
1190   if(UNRES_MD_FF STREQUAL "NEWCORR")
1191 # no NH in src_MD-M code
1192     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 )
1193     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 )
1194     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
1195     add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1196     add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
1197     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 )
1198     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 )
1199     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 )
1200     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 )
1201     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
1202     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
1203 # no NH in src_MD-M code
1204 ##    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
1205     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
1206     add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
1207     add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
1208 #mutlichain
1209     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
1210     add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
1211     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
1212     add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
1213     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
1214 #    add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
1215 #    add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
1216 #    add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
1217
1218     if(UNRES_DFA)
1219         FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
1220         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1221         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
1222      add_test(NAME UNRES_CHECKGRAD1_dfa COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa)
1223      add_test(NAME UNRES_CHECKGRAD2_dfa COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa)
1224      add_test(NAME UNRES_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/test_mpi_E0LL2Y.sh remd_dfa 1 8 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1225     endif()
1226
1227   endif(UNRES_MD_FF STREQUAL "NEWCORR")
1228
1229 endif(NOT UNRES_WITH_MPI)
1230