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  set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG -DLBFGS" )
 252 endif()
 253
 254 #=========================================
 255 # System specific flags
 256 #=========================================
 257 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 258   set(CPPFLAGS "${CPPFLAGS} -DLINUX")
 259 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 260
 261
 262 #=========================================
 263 # Compiler specific flags
 264 #=========================================
 265
 266 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 267   # Add ifort preprocessor flags
 268   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 269 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 270   # Add new gfortran flags
 271   set(CPPFLAGS "${CPPFLAGS} -DG77")
 272 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 273   # Add old gfortran flags
 274   set(CPPFLAGS "${CPPFLAGS} -DG77")
 275 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 276   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 277   FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 278   list(APPEND UNRES_MDM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 279 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 280
 281
 282 #=========================================
 283 # Add MPI preprocessor flags
 284 #=========================================
 285 if (UNRES_WITH_MPI)
 286   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
 287 endif(UNRES_WITH_MPI)
 288
 289
 290 #=========================================
 291 # add 64-bit specific preprocessor flags
 292 #=========================================
 293 if (architektura STREQUAL "64")
 294   set(CPPFLAGS "${CPPFLAGS} -DAMD64")
 295 endif (architektura STREQUAL "64")
 296
 297
 298
 299 # Apply preprocesor flags to *.F files
 300 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 301
 302 # Apply preprocesor flags to proc_proc.c
 303 #set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
 304
 305
 306 #========================================
 307 #  Setting binary name
 308 #========================================
 309
 310 set(DFA "")
 311 set(HCD-5D "")
 312 if(UNRES_DFA)
 313  set(DFA "_DFA")
 314 endif()
 315 if(UNRES_5D)
 316  set(HCD-5D "_HCD-5D")
 317 endif()
 318
 319 if(UNRES_WITH_MPI)
 320   # binary with mpi
 321   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
 322 else(UNRES_WITH_MPI)
 323   # binary without mpi
 324   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
 325 endif(UNRES_WITH_MPI)
 326
 327 #=========================================
 328 # cinfo.f workaround for cmake
 329 #=========================================
 330 # get the current date
 331 TODAY(DATE)
 332 # generate cinfo.f
 333 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
 334 FILE(WRITE ${CINFO}
 335 "C CMake generated file
 336        subroutine cinfo
 337        include 'COMMON.IOUNITS'
 338        write(iout,*)'++++ Compile info ++++'
 339        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 340 ")
 341
 342 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
 343 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 344 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 345 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 346 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 347 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 348 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 349
 350 FILE(APPEND ${CINFO}
 351 "       write(iout,*)'++++ End of compile info ++++'
 352        return
 353        end ")
 354
 355
 356 # add include path
 357 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
 358
 359 #=========================================
 360 # Set full unres MD-M sources
 361 #=========================================
 362 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
 363
 364 #=========================================
 365 # Build the binary
 366 #=========================================
 367 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
 368 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 369 set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 370 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
 371
 372 #=========================================
 373 # Link libraries
 374 #=========================================
 375 # link MPI library (libmpich.a)
 376 if(UNRES_WITH_MPI)
 377   target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
 378 endif(UNRES_WITH_MPI)
 379 # link libxdrf.a
 380 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 381 target_link_libraries( UNRES_BIN-MD-M xdrf )
 382 #
 383 set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -mcmodel=medium -shared-intel")
 384
 385 #=========================================
 386 # Install Path
 387 #=========================================
 388 install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
 389
 390 #=========================================
 391 # TESTS
 392 #=========================================
 393
 394 #=========================================
 395 # Generate data test files
 396 #=========================================
 397 #  test_single_ala.sh
 398 #=========================================
 399
 400 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 401 "#!/bin/sh
 402 export POT=GB
 403 export PREFIX=ala10
 404 #-----------------------------------------------------------------------------
 405 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 406 #-----------------------------------------------------------------------------
 407 DD=${CMAKE_SOURCE_DIR}/PARAM
 408 export BONDPAR=$DD/bond.parm
 409 export THETPAR=$DD/thetaml.5parm
 410 export ROTPAR=$DD/scgauss.parm
 411 export TORPAR=$DD/torsion_631Gdp.parm
 412 export TORDPAR=$DD/torsion_double_631Gdp.parm
 413 export ELEPAR=$DD/electr_631Gdp.parm
 414 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
 415 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 416 export SCPPAR=$DD/scp.parm
 417 export SCCORPAR=$DD/sccor_pdb_shelly.dat
 418 export PATTERN=$DD/patterns.cart
 419 #-----------------------------------------------------------------------------
 420 $UNRES_BIN
 421 ")
 422
 423 #
 424 # File permissions workaround
 425 #
 426 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 427         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 428         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 429 )
 430
 431
 432
 433 #=========================================
 434 #  ala10.inp
 435 #=========================================
 436
 437 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 438 "ala10 unblocked
 439 SEED=-1111333 MD ONE_LETTER rescale_mode=2
 440 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
 441 reset_moment=1000 reset_vel=1000
 442 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
 443 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
 444 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
 445 WVDWPP=0.11371 WHPB=1.00000                                                    &
 446 CUTOFF=7.00000 WCORR4=0.00000
 447 12
 448 XAAAAAAAAAAX
 449  0
 450  0
 451    90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000
 452    90.0000   90.0000
 453   180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
 454   180.0000
 455   110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000
 456   110.0000  110.0000
 457  -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
 458  -120.0000 -120.0000
 459 ")
 460
 461 if(UNRES_CSA_FF STREQUAL "4P")
 462
 463 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_4P.inp
 464         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 465
 466 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.inp
 467         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 468
 469 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.CSA.native.int
 470         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 471
 472
 473 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
 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
 479 #=========================================
 480 #  test_csa_4P.sh
 481 #=========================================
 482
 483 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
 484 "#!/bin/sh
 485 export POT=GB
 486 export FGPROCS=1
 487 export PREFIX=$1
 488 #-----------------------------------------------------------------------------
 489 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 490 #-----------------------------------------------------------------------------
 491 DD=${CMAKE_SOURCE_DIR}/PARAM
 492 export BONDPAR=$DD/bond.parm
 493 export THETPAR=$DD/thetaml.5parm
 494 export ROTPAR=$DD/scgauss.parm
 495 export TORPAR=$DD/torsion_631Gdp.parm
 496 export TORDPAR=$DD/torsion_double_631Gdp.parm
 497 export ELEPAR=$DD/electr_631Gdp.parm
 498 export SIDEPAR=$DD/sc_GB_opt.4P5_iter33_3r
 499 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 500 #export SCCORPAR=$DD/rotcorr_AM1.parm
 501 export SCCORPAR=$DD/sccor_am1_pawel.dat
 502 export SCPPAR=$DD/scp.parm
 503 export PATTERN=$DD/patterns.cart
 504 export PRINT_PARM=NO
 505 #-----------------------------------------------------------------------------
 506 echo CTEST_FULL_OUTPUT
 507 $UNRES_BIN
 508 ./csa_energy_check.sh $1
 509 ")
 510
 511 #
 512 # File permissions workaround
 513 #
 514 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
 515         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 516         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 517 )
 518 endif(UNRES_CSA_FF STREQUAL "4P")
 519
 520 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
 521
 522 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa.inp
 523         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 524
 525 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.inp
 526         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 527
 528 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
 529         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 530
 531
 532 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
 533         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 534         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 535 )
 536
 537
 538 #=========================================
 539 #  test_csa_E0LL2Y.sh
 540 #=========================================
 541
 542 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
 543 "#!/bin/sh
 544 export POT=GB
 545 export FGPROCS=1
 546 export PREFIX=$1
 547 #-----------------------------------------------------------------------------
 548 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 549 #-----------------------------------------------------------------------------
 550 DD=${CMAKE_SOURCE_DIR}/PARAM
 551 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 552 export THETPAR=$DD/theta_abinitio_old_ext.parm
 553 export THETPARPDB=$DD/thetaml_ext.5parm
 554 export ROTPARPDB=$DD/scgauss_ext.parm
 555 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 556 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 557 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 558 export ELEPAR=$DD/electr_631Gdp_ext.parm
 559 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 560 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 561 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 562 export SCPPAR=$DD/scp_ext.parm
 563 export PATTERN=$DD/patterns.cart
 564 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 565 export PRINT_PARM=NO
 566 #-----------------------------------------------------------------------------
 567 echo CTEST_FULL_OUTPUT
 568 $UNRES_BIN |grep -v GenSide
 569 ./csa_energy_check.sh $1
 570 ")
 571
 572 #
 573 # File permissions workaround
 574 #
 575 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
 576         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 577         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 578 )
 579 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
 580
 581
 582
 583 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 584
 585 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 586         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 587
 588 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 589         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 590
 591 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE_m.inp
 592         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 593
 594 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
 595         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 596
 597 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
 598         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 599
 600 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
 601         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 602
 603 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
 604         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 605
 606 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
 607         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 608
 609 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
 610         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 611
 612 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
 613         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 614
 615
 616 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 617         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 618
 619 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
 620         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 621
 622 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
 623         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 624
 625 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 626         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 627
 628 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
 629         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 630
 631 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
 632         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 633
 634 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ber.inp
 635         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 636
 637 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ene.inp
 638         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 639
 640 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-lang.inp
 641         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 642
 643 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-micro.inp
 644         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 645
 646 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-min.inp
 647         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 648
 649 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
 650         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 651         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 652 )
 653
 654 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 655         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 656         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 657 )
 658
 659 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 660         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 661         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 662 )
 663
 664 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_plot.py
 665         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 666         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 667 )
 668
 669 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 670         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 671
 672 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
 673         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 674
 675 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-checkgrad.inp
 676         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 677
 678 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
 679       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
 680
 681
 682 #=========================================
 683 #  test_prota_E0LL2Y.sh
 684 #=========================================
 685
 686 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 687 "#!/bin/sh
 688 export POT=GB
 689 export FGPROCS=$2
 690 export PREFIX=$1
 691 #-----------------------------------------------------------------------------
 692 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 693 #-----------------------------------------------------------------------------
 694 DD=${CMAKE_SOURCE_DIR}/PARAM
 695 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 696 export THETPAR=$DD/theta_abinitio_old_ext.parm
 697 export THETPARPDB=$DD/thetaml_ext.5parm
 698 export ROTPARPDB=$DD/scgauss_ext.parm
 699 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 700 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 701 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 702 export ELEPAR=$DD/electr_631Gdp_ext.parm
 703 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 704 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 705 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 706 export SCPPAR=$DD/scp_ext.parm
 707 export PATTERN=$DD/patterns.cart
 708 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 709 #-----------------------------------------------------------------------------
 710 echo CTEST_FULL_OUTPUT
 711 $UNRES_BIN
 712 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
 713 ")
 714
 715 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 716   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 717      MESSAGE (STATUS "LAM MPI library detected")
 718      set (boot_lam "-boot")
 719   else()
 720      set (boot_lam "")
 721   endif()
 722
 723   if (UNRES_SRUN)
 724    set (np "-n")
 725    set (mpiexec "srun")
 726   elseif(UNRES_MPIRUN)
 727    set (np "-np")
 728    set (mpiexec "mpirun")
 729   else()
 730    set (np "-np")
 731    set (mpiexec "mpiexec")
 732   endif()
 733
 734
 735 #
 736 # File permissions workaround
 737 #
 738 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 739         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 740         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 741 )
 742
 743 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 744 "#!/bin/sh
 745 export POT=GB
 746 export FGPROCS=$2
 747 export PREFIX=$1
 748 #-----------------------------------------------------------------------------
 749 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 750 #-----------------------------------------------------------------------------
 751 DD=${CMAKE_SOURCE_DIR}/PARAM
 752 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 753 export THETPAR=$DD/theta_abinitio_old_ext.parm
 754 export THETPARPDB=$DD/thetaml_ext.5parm
 755 export ROTPARPDB=$DD/scgauss_ext.parm
 756 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 757 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 758 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 759 export ELEPAR=$DD/electr_631Gdp_ext.parm
 760 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 761 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 762 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 763 export SCPPAR=$DD/scp_ext.parm
 764 export PATTERN=$DD/patterns.cart
 765 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 766 #-----------------------------------------------------------------------------
 767 echo CTEST_FULL_OUTPUT
 768 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
 769 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
 770 ")
 771
 772 #
 773 # File permissions workaround
 774 #
 775 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 776         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 777         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 778 )
 779
 780 if(UNRES_DFA)
 781 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
 782         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 783
 784 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 785         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
 786
 787 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 788         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
 789
 790
 791 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
 792         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
 793         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 794 )
 795
 796 endif()
 797
 798
 799 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 800
 801
 802 if(UNRES_CSA_FF STREQUAL "NEWCORR")
 803
 804 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_csa.inp
 805         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 806
 807 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_csa_local.inp
 808         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 809
 810 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
 811         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 812
 813
 814 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/csa_energy_check.sh
 815         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 816         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 817 )
 818
 819
 820 #=========================================
 821 #  test_csa_E0LL2Y.sh
 822 #=========================================
 823
 824 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
 825 "#!/bin/sh
 826 export POT=GB
 827 export FGPROCS=1
 828 export PREFIX=$1
 829 #-----------------------------------------------------------------------------
 830 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 831 #-----------------------------------------------------------------------------
 832 DD=${CMAKE_SOURCE_DIR}/PARAM
 833 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 834 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 835 export THETPARPDB=$DD/thetaml_ext.5parm
 836 export ROTPARPDB=$DD/scgauss_ext.parm
 837 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 838 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 839 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 840 export ELEPAR=$DD/electr_631Gdp_ext.parm
 841 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 842 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 843 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 844 export SCPPAR=$DD/scp_ext.parm
 845 export PATTERN=$DD/patterns.cart
 846 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 847 export PRINT_PARM=NO
 848 #-----------------------------------------------------------------------------
 849 echo CTEST_FULL_OUTPUT
 850 $UNRES_BIN |grep -v GenSide
 851 ./csa_energy_check.sh $1
 852 ")
 853
 854 #
 855 # File permissions workaround
 856 #
 857 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
 858         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 859         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 860 )
 861
 862
 863
 864
 865 endif(UNRES_CSA_FF STREQUAL "NEWCORR")
 866
 867
 868
 869 if(UNRES_MD_FF STREQUAL "NEWCORR")
 870
 871 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 872         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 873
 874 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 875         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 876
 877 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_ENE_m.inp
 878         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 879
 880 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_MIN_CART.inp
 881         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 882
 883 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_micro.inp
 884         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 885
 886 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_INT.inp
 887         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 888
 889 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_REGULAR_INT.inp
 890         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 891
 892 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_B.inp
 893         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 894
 895 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_L.inp
 896         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 897
 898 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_NH.inp
 899         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 900
 901
 902 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 903         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 904
 905 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_remd.inp
 906         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 907
 908 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1ei0_min.inp
 909         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 910
 911 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 912         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 913
 914 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
 915         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 916
 917 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
 918         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 919
 920 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ber.inp
 921         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 922
 923 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ene.inp
 924         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 925
 926 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-lang.inp
 927         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 928
 929 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-micro.inp
 930         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 931
 932 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-min.inp
 933         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 934
 935 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_unres_energy_check_mult.sh
 936         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 937         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 938 )
 939
 940 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 941         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 942         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 943 )
 944
 945 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 946         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 947         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 948 )
 949
 950 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_plot.py
 951         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 952         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 953 )
 954
 955 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 956         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 957
 958 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_CHECKGRAD.inp
 959         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 960
 961 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-checkgrad.inp
 962         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 963
 964 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
 965       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.pdb" )
 966
 967 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
 968       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.sco" )
 969
 970 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/Ts866_checkgrad_full.inp
 971         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 972
 973
 974
 975 #=========================================
 976 #  test_prota_E0LL2Y.sh
 977 #=========================================
 978
 979 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 980 "#!/bin/sh
 981 export POT=GB
 982 export FGPROCS=$2
 983 export PREFIX=$1
 984 #-----------------------------------------------------------------------------
 985 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 986 #-----------------------------------------------------------------------------
 987 DD=${CMAKE_SOURCE_DIR}/PARAM
 988 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 989 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 990 export THETPARPDB=$DD/thetaml_ext.5parm
 991 export ROTPARPDB=$DD/scgauss_ext.parm
 992 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 993 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 994 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 995 export ELEPAR=$DD/electr_631Gdp_ext.parm
 996 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 997 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 998 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 999 export SCPPAR=$DD/scp_ext.parm
1000 export PATTERN=$DD/patterns.cart
1001 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
1002 #-----------------------------------------------------------------------------
1003 echo CTEST_FULL_OUTPUT
1004 $UNRES_BIN
1005 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
1006 ")
1007
1008 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
1009   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
1010      MESSAGE (STATUS "LAM MPI library detected")
1011      set (boot_lam "-boot")
1012   else()
1013      set (boot_lam "")
1014   endif()
1015
1016   if (UNRES_SRUN)
1017    set (np "-n")
1018    set (mpiexec "srun")
1019   elseif(UNRES_MPIRUN)
1020    set (np "-np")
1021    set (mpiexec "mpirun")
1022   else()
1023    set (np "-np")
1024    set (mpiexec "mpiexec")
1025   endif()
1026
1027
1028 #
1029 # File permissions workaround
1030 #
1031 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
1032         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
1033         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1034 )
1035
1036 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
1037 "#!/bin/sh
1038 export POT=GB
1039 export FGPROCS=$2
1040 export PREFIX=$1
1041 #-----------------------------------------------------------------------------
1042 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
1043 #-----------------------------------------------------------------------------
1044 DD=${CMAKE_SOURCE_DIR}/PARAM
1045 export BONDPAR=$DD/bond_AM1_ext_dum.parm
1046 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1047 export THETPARPDB=$DD/thetaml_ext.5parm
1048 export ROTPARPDB=$DD/scgauss_ext.parm
1049 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
1050 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
1051 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
1052 export ELEPAR=$DD/electr_631Gdp_ext.parm
1053 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
1054 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1055 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
1056 export SCPPAR=$DD/scp_ext.parm
1057 export PATTERN=$DD/patterns.cart
1058 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
1059 #-----------------------------------------------------------------------------
1060 echo CTEST_FULL_OUTPUT
1061 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
1062 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
1063 ")
1064
1065 #
1066 # File permissions workaround
1067 #
1068 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
1069         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
1070         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1071 )
1072
1073 if(UNRES_DFA)
1074
1075 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1076         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.sco" )
1077
1078 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1079         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.pdb" )
1080
1081 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1082         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.dat" )
1083
1084 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
1085         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1086
1087 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
1088         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1089
1090 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
1091         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1092         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1093 )
1094
1095 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
1096         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*" )
1097
1098 endif(UNRES_DFA)
1099 endif(UNRES_MD_FF STREQUAL "NEWCORR")
1100
1101
1102
1103 # Add tests
1104
1105 if(NOT UNRES_WITH_MPI)
1106
1107   if(UNRES_MD_FF STREQUAL "GAB")
1108     add_test(NAME UNRES_M_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
1109   endif(UNRES_MD_FF STREQUAL "GAB")
1110
1111   if(UNRES_MD_FF STREQUAL "E0LL2Y")
1112     add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
1113     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1114     add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
1115     add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
1116     add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
1117     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
1118     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
1119 #no NH in MD-M
1120 #    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
1121     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
1122     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ene 1 )
1123     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-checkgrad 1 )
1124     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-min 1 )
1125     add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-micro 1 )
1126     add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ber 1 )
1127     add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-lang 1 )
1128   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
1129
1130 else(NOT UNRES_WITH_MPI)
1131
1132   if(UNRES_CSA_FF STREQUAL "4P")
1133     add_test(NAME UNRES_CSA_global COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_4P )
1134     add_test(NAME UNRES_CSA_local COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_local_4P )
1135   endif(UNRES_CSA_FF STREQUAL "4P")
1136
1137   if(UNRES_CSA_FF STREQUAL "E0LL2Y")
1138 #    add_test(NAME UNRES_CSA_global_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa )
1139 #    add_test(NAME UNRES_CSA_local_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa_local )
1140   endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
1141
1142   if(UNRES_MD_FF STREQUAL "GAB")
1143     add_test(NAME UNRES_M_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
1144   endif(UNRES_MD_FF STREQUAL "GAB")
1145
1146   if(UNRES_MD_FF STREQUAL "E0LL2Y")
1147 # no NH in src_MD-M code
1148     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 )
1149     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 )
1150     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
1151     add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1152     add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
1153     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 )
1154     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 )
1155     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 )
1156     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 )
1157     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
1158     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
1159 # no NH in src_MD-M code
1160 ##    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
1161     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
1162     add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
1163     add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
1164 #mutlichain
1165     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
1166     add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
1167     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
1168     add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
1169     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
1170 #    add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
1171 #    add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
1172 #    add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
1173     if(UNRES_DFA)
1174         FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
1175         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1176         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
1177      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)
1178      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 )
1179     endif()
1180   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
1181
1182   if(UNRES_MD_FF STREQUAL "NEWCORR")
1183 # no NH in src_MD-M code
1184     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 )
1185     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 )
1186     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
1187     add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1188     add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
1189     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 )
1190     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 )
1191     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 )
1192     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 )
1193     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
1194     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
1195 # no NH in src_MD-M code
1196 ##    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
1197     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
1198     add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
1199     add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
1200 #mutlichain
1201     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
1202     add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
1203     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
1204     add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
1205     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
1206 #    add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
1207 #    add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
1208 #    add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
1209
1210     if(UNRES_DFA)
1211         FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
1212         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1213         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
1214      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)
1215      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 )
1216     endif()
1217
1218   endif(UNRES_MD_FF STREQUAL "NEWCORR")
1219
1220 endif(NOT UNRES_WITH_MPI)
1221