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.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 )
 106
 107 set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
 108
 109 set(UNRES_MDM_PP_SRC
 110         bank.F
 111         chainbuild.F
 112         checkder_p.F
 113         compare_s1.F
 114         cored.f
 115         csa.f
 116         dihed_cons.F
 117         diff12.f
 118         econstr_local.F
 119         energy_p_new.F
 120         energy_p_new_barrier.F
 121         energy_p_new-sep_barrier.F
 122         energy_split-sep.F
 123         entmcm.F
 124         gen_rand_conf.F
 125         geomout.F
 126         gradient_p.F
 127         intcor.f
 128         initialize_p.F
 129         intcartderiv.F
 130         lagrangian_lesyng.F
 131         matmult.f
 132         mc.F
 133         mcm.F
 134         MD_A-MTS.F
 135         minimize_p.F
 136         minim_jlee.F
 137         minim_mcmf.F
 138         MP.F
 139         MREMD.F
 140         newconf.f
 141         parmread.F
 142         permut.F
 143         prng_32.F
 144         q_measure1.F
 145         q_measure3.F
 146         q_measure.F
 147         ran.f
 148         rattle.F
 149         readpdb.F
 150         readrtns_CSA.F
 151         regularize.F
 152         rmdd.f
 153         rmsd.F
 154         sc_move.F
 155         shift.F
 156         stochfric.F
 157         sumsld.f
 158         thread.F
 159         timing.F
 160         together.F
 161         unres.F
 162         ssMD.F
 163         econstr_qlike.F
 164         econstrq-PMF.F
 165         rmscalc.F
 166         chain_symmetry.F
 167         PMFprocess.F
 168         cart2intgrad.F
 169         lbfgs.F
 170         kinetic_CASC.F
 171         kinetic_lesyng.F
 172         map.F
 173         moments.F
 174         muca_md.F
 175         contact_cp.F
 176         make_xx_list.F
 177 )
 178
 179 if(UNRES_DFA)
 180  set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} dfa.F )
 181  set(UNRES_MDM_PP_SRC ${UNRES_MDM_PP_SRC} dfa.F )
 182 endif(UNRES_DFA)
 183
 184
 185 #================================================
 186 # Set compiler flags for different sourcefiles
 187 #================================================
 188 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 189   set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel" )
 190 #  set(FFLAGS1 "-w -g -d2 -CA -CB" )
 191 #  set(FFLAGS2 "-w -g -00 ")
 192   set(FFLAGS3 "-w -ipo -mcmodel=medium -shared-intel" )
 193 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 194   set(FFLAGS0 "-std=legacy -I. -mcmodel=medium" )
 195 #  set(FFLAGS1 "-std=legacy -g -I. " )
 196 #  set(FFLAGS2 "-std=legacy -I. ")
 197   set(FFLAGS3 "-std=legacy -I. -mcmodel=medium" )
 198 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 199   set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. " )
 200   set(FFLAGS3 "-mcmodel=medium -Mlarge_arrays -I. " )
 201 elseif (Fortran_COMPILER_NAME STREQUAL "ftn")
 202   set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel" )
 203   set(FFLAGS3 "-ip -w -mcmodel=medium -shared-intel" )
 204 else ()
 205   set(FFLAGS0 "-I. -mcmodel=medium" )
 206   set(FFLAGS3 "-I. -mcmodel=medium" )
 207 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 208
 209
 210 # Add MPI compiler flags
 211 if(UNRES_WITH_MPI)
 212  if (NOT MPI_Fortran_INCLUDE_PATH STREQUAL "")
 213   set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
 214 #  set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
 215 #  set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
 216   set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
 217  endif ()
 218 endif(UNRES_WITH_MPI)
 219
 220 set_property(SOURCE ${UNRES_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
 221 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
 222 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
 223 set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 224
 225 #=========================================
 226 # Settings for GAB force field
 227 #=========================================
 228 if(UNRES_MD_FF STREQUAL "GAB" )
 229   # set preprocesor flags
 230   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY" )
 231
 232 #=========================================
 233 #  Settings for E0LL2Y force field
 234 #=========================================
 235 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 236   # set preprocesor flags
 237   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DFOURBODY" )
 238 elseif(UNRES_MD_FF STREQUAL "4P")
 239   set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DFOURBODY" )
 240 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
 241   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
 242 endif(UNRES_MD_FF STREQUAL "GAB")
 243
 244 if(UNRES_DFA)
 245  set(CPPFLAGS "${CPPFLAGS} -DDFA")
 246 endif(UNRES_DFA)
 247
 248 if(UNRES_5D)
 249  set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG -DLBFGS" )
 250 endif()
 251
 252 #=========================================
 253 # System specific flags
 254 #=========================================
 255 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 256   set(CPPFLAGS "${CPPFLAGS} -DLINUX")
 257 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 258
 259
 260 #=========================================
 261 # Compiler specific flags
 262 #=========================================
 263
 264 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 265   # Add ifort preprocessor flags
 266   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 267 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 268   # Add new gfortran flags
 269   set(CPPFLAGS "${CPPFLAGS} -DG77")
 270 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 271   # Add old gfortran flags
 272   set(CPPFLAGS "${CPPFLAGS} -DG77")
 273 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 274   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 275   FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 276   list(APPEND UNRES_MDM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 277 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 278
 279
 280 #=========================================
 281 # Add MPI preprocessor flags
 282 #=========================================
 283 if (UNRES_WITH_MPI)
 284   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
 285 endif(UNRES_WITH_MPI)
 286
 287
 288 #=========================================
 289 # add 64-bit specific preprocessor flags
 290 #=========================================
 291 if (architektura STREQUAL "64")
 292   set(CPPFLAGS "${CPPFLAGS} -DAMD64")
 293 endif (architektura STREQUAL "64")
 294
 295
 296
 297 # Apply preprocesor flags to *.F files
 298 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 299
 300 # Apply preprocesor flags to proc_proc.c
 301 #set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
 302
 303
 304 #========================================
 305 #  Setting binary name
 306 #========================================
 307
 308 set(DFA "")
 309 set(HCD-5D "")
 310 if(UNRES_DFA)
 311  set(DFA "_DFA")
 312 endif()
 313 if(UNRES_5D)
 314  set(HCD-5D "_HCD-5D")
 315 endif()
 316
 317 if(UNRES_WITH_MPI)
 318   # binary with mpi
 319   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
 320 else(UNRES_WITH_MPI)
 321   # binary without mpi
 322   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
 323 endif(UNRES_WITH_MPI)
 324
 325 #=========================================
 326 # cinfo.f workaround for cmake
 327 #=========================================
 328 # get the current date
 329 TODAY(DATE)
 330 # generate cinfo.f
 331 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
 332 FILE(WRITE ${CINFO}
 333 "C CMake generated file
 334        subroutine cinfo
 335        include 'COMMON.IOUNITS'
 336        write(iout,*)'++++ Compile info ++++'
 337        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 338 ")
 339
 340 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
 341 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 342 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 343 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 344 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 345 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 346 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 347
 348 FILE(APPEND ${CINFO}
 349 "       write(iout,*)'++++ End of compile info ++++'
 350        return
 351        end ")
 352
 353
 354 # add include path
 355 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
 356
 357 #=========================================
 358 # Set full unres MD-M sources
 359 #=========================================
 360 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
 361
 362 #=========================================
 363 # Build the binary
 364 #=========================================
 365 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
 366 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 367 set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 368 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
 369
 370 #=========================================
 371 # Link libraries
 372 #=========================================
 373 # link MPI library (libmpich.a)
 374 if(UNRES_WITH_MPI)
 375   target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
 376 endif(UNRES_WITH_MPI)
 377 # link libxdrf.a
 378 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 379 target_link_libraries( UNRES_BIN-MD-M xdrf )
 380
 381 #=========================================
 382 # Install Path
 383 #=========================================
 384 install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
 385
 386 #=========================================
 387 # TESTS
 388 #=========================================
 389
 390 #=========================================
 391 # Generate data test files
 392 #=========================================
 393 #  test_single_ala.sh
 394 #=========================================
 395
 396 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 397 "#!/bin/sh
 398 export POT=GB
 399 export PREFIX=ala10
 400 #-----------------------------------------------------------------------------
 401 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 402 #-----------------------------------------------------------------------------
 403 DD=${CMAKE_SOURCE_DIR}/PARAM
 404 export BONDPAR=$DD/bond.parm
 405 export THETPAR=$DD/thetaml.5parm
 406 export ROTPAR=$DD/scgauss.parm
 407 export TORPAR=$DD/torsion_631Gdp.parm
 408 export TORDPAR=$DD/torsion_double_631Gdp.parm
 409 export ELEPAR=$DD/electr_631Gdp.parm
 410 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
 411 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 412 export SCPPAR=$DD/scp.parm
 413 export SCCORPAR=$DD/sccor_pdb_shelly.dat
 414 export PATTERN=$DD/patterns.cart
 415 #-----------------------------------------------------------------------------
 416 $UNRES_BIN
 417 ")
 418
 419 #
 420 # File permissions workaround
 421 #
 422 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 423         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 424         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 425 )
 426
 427
 428
 429 #=========================================
 430 #  ala10.inp
 431 #=========================================
 432
 433 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 434 "ala10 unblocked
 435 SEED=-1111333 MD ONE_LETTER rescale_mode=2
 436 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
 437 reset_moment=1000 reset_vel=1000
 438 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
 439 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
 440 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
 441 WVDWPP=0.11371 WHPB=1.00000                                                    &
 442 CUTOFF=7.00000 WCORR4=0.00000
 443 12
 444 XAAAAAAAAAAX
 445  0
 446  0
 447    90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000
 448    90.0000   90.0000
 449   180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
 450   180.0000
 451   110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000
 452   110.0000  110.0000
 453  -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
 454  -120.0000 -120.0000
 455 ")
 456
 457 if(UNRES_CSA_FF STREQUAL "4P")
 458
 459 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_4P.inp
 460         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 461
 462 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.inp
 463         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 464
 465 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.CSA.native.int
 466         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 467
 468
 469 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
 470         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 471         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 472 )
 473
 474
 475 #=========================================
 476 #  test_csa_4P.sh
 477 #=========================================
 478
 479 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
 480 "#!/bin/sh
 481 export POT=GB
 482 export FGPROCS=1
 483 export PREFIX=$1
 484 #-----------------------------------------------------------------------------
 485 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 486 #-----------------------------------------------------------------------------
 487 DD=${CMAKE_SOURCE_DIR}/PARAM
 488 export BONDPAR=$DD/bond.parm
 489 export THETPAR=$DD/thetaml.5parm
 490 export ROTPAR=$DD/scgauss.parm
 491 export TORPAR=$DD/torsion_631Gdp.parm
 492 export TORDPAR=$DD/torsion_double_631Gdp.parm
 493 export ELEPAR=$DD/electr_631Gdp.parm
 494 export SIDEPAR=$DD/sc_GB_opt.4P5_iter33_3r
 495 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 496 #export SCCORPAR=$DD/rotcorr_AM1.parm
 497 export SCCORPAR=$DD/sccor_am1_pawel.dat
 498 export SCPPAR=$DD/scp.parm
 499 export PATTERN=$DD/patterns.cart
 500 export PRINT_PARM=NO
 501 #-----------------------------------------------------------------------------
 502 echo CTEST_FULL_OUTPUT
 503 $UNRES_BIN
 504 ./csa_energy_check.sh $1
 505 ")
 506
 507 #
 508 # File permissions workaround
 509 #
 510 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
 511         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 512         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 513 )
 514 endif(UNRES_CSA_FF STREQUAL "4P")
 515
 516 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
 517
 518 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa.inp
 519         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 520
 521 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.inp
 522         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 523
 524 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
 525         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 526
 527
 528 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
 529         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 530         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 531 )
 532
 533
 534 #=========================================
 535 #  test_csa_E0LL2Y.sh
 536 #=========================================
 537
 538 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
 539 "#!/bin/sh
 540 export POT=GB
 541 export FGPROCS=1
 542 export PREFIX=$1
 543 #-----------------------------------------------------------------------------
 544 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 545 #-----------------------------------------------------------------------------
 546 DD=${CMAKE_SOURCE_DIR}/PARAM
 547 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 548 export THETPAR=$DD/theta_abinitio_old_ext.parm
 549 export THETPARPDB=$DD/thetaml_ext.5parm
 550 export ROTPARPDB=$DD/scgauss_ext.parm
 551 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 552 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 553 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 554 export ELEPAR=$DD/electr_631Gdp_ext.parm
 555 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 556 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 557 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 558 export SCPPAR=$DD/scp_ext.parm
 559 export PATTERN=$DD/patterns.cart
 560 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 561 export PRINT_PARM=NO
 562 #-----------------------------------------------------------------------------
 563 echo CTEST_FULL_OUTPUT
 564 $UNRES_BIN |grep -v GenSide
 565 ./csa_energy_check.sh $1
 566 ")
 567
 568 #
 569 # File permissions workaround
 570 #
 571 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
 572         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 573         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 574 )
 575 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
 576
 577
 578
 579 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 580
 581 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 582         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 583
 584 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 585         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 586
 587 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE_m.inp
 588         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 589
 590 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
 591         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 592
 593 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
 594         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 595
 596 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
 597         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 598
 599 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
 600         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 601
 602 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
 603         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 604
 605 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
 606         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 607
 608 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
 609         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 610
 611
 612 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 613         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 614
 615 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
 616         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 617
 618 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
 619         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 620
 621 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 622         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 623
 624 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
 625         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 626
 627 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
 628         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 629
 630 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ber.inp
 631         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 632
 633 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ene.inp
 634         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 635
 636 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-lang.inp
 637         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 638
 639 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-micro.inp
 640         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 641
 642 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-min.inp
 643         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 644
 645 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
 646         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 647         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 648 )
 649
 650 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 651         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 652         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 653 )
 654
 655 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 656         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 657         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 658 )
 659
 660 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_plot.py
 661         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 662         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 663 )
 664
 665 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 666         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 667
 668 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
 669         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 670
 671 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-checkgrad.inp
 672         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 673
 674 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
 675       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
 676
 677
 678 #=========================================
 679 #  test_prota_E0LL2Y.sh
 680 #=========================================
 681
 682 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 683 "#!/bin/sh
 684 export POT=GB
 685 export FGPROCS=$2
 686 export PREFIX=$1
 687 #-----------------------------------------------------------------------------
 688 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 689 #-----------------------------------------------------------------------------
 690 DD=${CMAKE_SOURCE_DIR}/PARAM
 691 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 692 export THETPAR=$DD/theta_abinitio_old_ext.parm
 693 export THETPARPDB=$DD/thetaml_ext.5parm
 694 export ROTPARPDB=$DD/scgauss_ext.parm
 695 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 696 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 697 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 698 export ELEPAR=$DD/electr_631Gdp_ext.parm
 699 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 700 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 701 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 702 export SCPPAR=$DD/scp_ext.parm
 703 export PATTERN=$DD/patterns.cart
 704 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 705 #-----------------------------------------------------------------------------
 706 echo CTEST_FULL_OUTPUT
 707 $UNRES_BIN
 708 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
 709 ")
 710
 711 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 712   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 713      MESSAGE (STATUS "LAM MPI library detected")
 714      set (boot_lam "-boot")
 715   else()
 716      set (boot_lam "")
 717   endif()
 718
 719   if (UNRES_SRUN)
 720    set (np "-n")
 721    set (mpiexec "srun")
 722   elseif(UNRES_MPIRUN)
 723    set (np "-np")
 724    set (mpiexec "mpirun")
 725   else()
 726    set (np "-np")
 727    set (mpiexec "mpiexec")
 728   endif()
 729
 730
 731 #
 732 # File permissions workaround
 733 #
 734 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 735         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 736         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 737 )
 738
 739 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 740 "#!/bin/sh
 741 export POT=GB
 742 export FGPROCS=$2
 743 export PREFIX=$1
 744 #-----------------------------------------------------------------------------
 745 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 746 #-----------------------------------------------------------------------------
 747 DD=${CMAKE_SOURCE_DIR}/PARAM
 748 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 749 export THETPAR=$DD/theta_abinitio_old_ext.parm
 750 export THETPARPDB=$DD/thetaml_ext.5parm
 751 export ROTPARPDB=$DD/scgauss_ext.parm
 752 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 753 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 754 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 755 export ELEPAR=$DD/electr_631Gdp_ext.parm
 756 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 757 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 758 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 759 export SCPPAR=$DD/scp_ext.parm
 760 export PATTERN=$DD/patterns.cart
 761 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 762 #-----------------------------------------------------------------------------
 763 echo CTEST_FULL_OUTPUT
 764 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
 765 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
 766 ")
 767
 768 #
 769 # File permissions workaround
 770 #
 771 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 772         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 773         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 774 )
 775
 776 if(UNRES_DFA)
 777 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
 778         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 779
 780 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 781         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
 782
 783 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 784         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
 785
 786
 787 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
 788         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
 789         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 790 )
 791
 792 endif()
 793
 794
 795 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 796
 797
 798 if(UNRES_CSA_FF STREQUAL "NEWCORR")
 799
 800 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_csa.inp
 801         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 802
 803 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_csa_local.inp
 804         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 805
 806 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
 807         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 808
 809
 810 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/csa_energy_check.sh
 811         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 812         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 813 )
 814
 815
 816 #=========================================
 817 #  test_csa_E0LL2Y.sh
 818 #=========================================
 819
 820 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
 821 "#!/bin/sh
 822 export POT=GB
 823 export FGPROCS=1
 824 export PREFIX=$1
 825 #-----------------------------------------------------------------------------
 826 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 827 #-----------------------------------------------------------------------------
 828 DD=${CMAKE_SOURCE_DIR}/PARAM
 829 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 830 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 831 export THETPARPDB=$DD/thetaml_ext.5parm
 832 export ROTPARPDB=$DD/scgauss_ext.parm
 833 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 834 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 835 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 836 export ELEPAR=$DD/electr_631Gdp_ext.parm
 837 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 838 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 839 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 840 export SCPPAR=$DD/scp_ext.parm
 841 export PATTERN=$DD/patterns.cart
 842 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 843 export PRINT_PARM=NO
 844 #-----------------------------------------------------------------------------
 845 echo CTEST_FULL_OUTPUT
 846 $UNRES_BIN |grep -v GenSide
 847 ./csa_energy_check.sh $1
 848 ")
 849
 850 #
 851 # File permissions workaround
 852 #
 853 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
 854         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 855         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 856 )
 857
 858
 859
 860
 861 endif(UNRES_CSA_FF STREQUAL "NEWCORR")
 862
 863
 864
 865 if(UNRES_MD_FF STREQUAL "NEWCORR")
 866
 867 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 868         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 869
 870 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 871         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 872
 873 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_ENE_m.inp
 874         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 875
 876 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_MIN_CART.inp
 877         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 878
 879 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_micro.inp
 880         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 881
 882 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_INT.inp
 883         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 884
 885 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_REGULAR_INT.inp
 886         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 887
 888 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_B.inp
 889         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 890
 891 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_L.inp
 892         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 893
 894 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_NH.inp
 895         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 896
 897
 898 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 899         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 900
 901 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_remd.inp
 902         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 903
 904 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1ei0_min.inp
 905         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 906
 907 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 908         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 909
 910 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
 911         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 912
 913 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
 914         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 915
 916 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ber.inp
 917         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 918
 919 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ene.inp
 920         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 921
 922 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-lang.inp
 923         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 924
 925 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-micro.inp
 926         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 927
 928 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-min.inp
 929         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 930
 931 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_unres_energy_check_mult.sh
 932         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 933         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 934 )
 935
 936 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 937         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 938         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 939 )
 940
 941 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 942         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 943         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 944 )
 945
 946 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_plot.py
 947         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 948         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 949 )
 950
 951 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 952         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 953
 954 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_CHECKGRAD.inp
 955         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 956
 957 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-checkgrad.inp
 958         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 959
 960 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
 961       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.pdb" )
 962
 963 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
 964       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.sco" )
 965
 966 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/Ts866_checkgrad_full.inp
 967         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 968
 969
 970
 971 #=========================================
 972 #  test_prota_E0LL2Y.sh
 973 #=========================================
 974
 975 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 976 "#!/bin/sh
 977 export POT=GB
 978 export FGPROCS=$2
 979 export PREFIX=$1
 980 #-----------------------------------------------------------------------------
 981 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 982 #-----------------------------------------------------------------------------
 983 DD=${CMAKE_SOURCE_DIR}/PARAM
 984 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 985 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 986 export THETPARPDB=$DD/thetaml_ext.5parm
 987 export ROTPARPDB=$DD/scgauss_ext.parm
 988 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 989 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 990 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 991 export ELEPAR=$DD/electr_631Gdp_ext.parm
 992 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 993 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 994 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 995 export SCPPAR=$DD/scp_ext.parm
 996 export PATTERN=$DD/patterns.cart
 997 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 998 #-----------------------------------------------------------------------------
 999 echo CTEST_FULL_OUTPUT
1000 $UNRES_BIN
1001 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
1002 ")
1003
1004 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
1005   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
1006      MESSAGE (STATUS "LAM MPI library detected")
1007      set (boot_lam "-boot")
1008   else()
1009      set (boot_lam "")
1010   endif()
1011
1012   if (UNRES_SRUN)
1013    set (np "-n")
1014    set (mpiexec "srun")
1015   elseif(UNRES_MPIRUN)
1016    set (np "-np")
1017    set (mpiexec "mpirun")
1018   else()
1019    set (np "-np")
1020    set (mpiexec "mpiexec")
1021   endif()
1022
1023
1024 #
1025 # File permissions workaround
1026 #
1027 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
1028         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
1029         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1030 )
1031
1032 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
1033 "#!/bin/sh
1034 export POT=GB
1035 export FGPROCS=$2
1036 export PREFIX=$1
1037 #-----------------------------------------------------------------------------
1038 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
1039 #-----------------------------------------------------------------------------
1040 DD=${CMAKE_SOURCE_DIR}/PARAM
1041 export BONDPAR=$DD/bond_AM1_ext_dum.parm
1042 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1043 export THETPARPDB=$DD/thetaml_ext.5parm
1044 export ROTPARPDB=$DD/scgauss_ext.parm
1045 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
1046 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
1047 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
1048 export ELEPAR=$DD/electr_631Gdp_ext.parm
1049 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
1050 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1051 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
1052 export SCPPAR=$DD/scp_ext.parm
1053 export PATTERN=$DD/patterns.cart
1054 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
1055 #-----------------------------------------------------------------------------
1056 echo CTEST_FULL_OUTPUT
1057 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
1058 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
1059 ")
1060
1061 #
1062 # File permissions workaround
1063 #
1064 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
1065         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
1066         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1067 )
1068
1069 if(UNRES_DFA)
1070
1071 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1072         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.sco" )
1073
1074 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1075         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.pdb" )
1076
1077 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1078         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.dat" )
1079
1080 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
1081         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1082
1083 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
1084         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1085
1086 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
1087         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1088         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1089 )
1090
1091 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
1092         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*" )
1093
1094 endif(UNRES_DFA)
1095 endif(UNRES_MD_FF STREQUAL "NEWCORR")
1096
1097
1098
1099 # Add tests
1100
1101 if(NOT UNRES_WITH_MPI)
1102
1103   if(UNRES_MD_FF STREQUAL "GAB")
1104     add_test(NAME UNRES_M_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
1105   endif(UNRES_MD_FF STREQUAL "GAB")
1106
1107   if(UNRES_MD_FF STREQUAL "E0LL2Y")
1108     add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
1109     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1110     add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
1111     add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
1112     add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
1113     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
1114     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
1115 #no NH in MD-M
1116 #    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
1117     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
1118     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ene 1 )
1119     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-checkgrad 1 )
1120     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-min 1 )
1121     add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-micro 1 )
1122     add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ber 1 )
1123     add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-lang 1 )
1124   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
1125
1126 else(NOT UNRES_WITH_MPI)
1127
1128   if(UNRES_CSA_FF STREQUAL "4P")
1129     add_test(NAME UNRES_CSA_global COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_4P )
1130     add_test(NAME UNRES_CSA_local COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_local_4P )
1131   endif(UNRES_CSA_FF STREQUAL "4P")
1132
1133   if(UNRES_CSA_FF STREQUAL "E0LL2Y")
1134 #    add_test(NAME UNRES_CSA_global_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa )
1135 #    add_test(NAME UNRES_CSA_local_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa_local )
1136   endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
1137
1138   if(UNRES_MD_FF STREQUAL "GAB")
1139     add_test(NAME UNRES_M_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
1140   endif(UNRES_MD_FF STREQUAL "GAB")
1141
1142   if(UNRES_MD_FF STREQUAL "E0LL2Y")
1143 # no NH in src_MD-M code
1144     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 )
1145     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 )
1146     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
1147     add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1148     add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
1149     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 )
1150     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 )
1151     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 )
1152     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 )
1153     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
1154     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
1155 # no NH in src_MD-M code
1156 ##    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
1157     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
1158     add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
1159     add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
1160 #mutlichain
1161     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
1162     add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
1163     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
1164     add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
1165     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
1166 #    add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
1167 #    add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
1168 #    add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
1169     if(UNRES_DFA)
1170         FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
1171         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1172         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
1173      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)
1174      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 )
1175     endif()
1176   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
1177
1178   if(UNRES_MD_FF STREQUAL "NEWCORR")
1179 # no NH in src_MD-M code
1180     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 )
1181     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 )
1182     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
1183     add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1184     add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
1185     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 )
1186     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 )
1187     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 )
1188     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 )
1189     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
1190     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
1191 # no NH in src_MD-M code
1192 ##    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
1193     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
1194     add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
1195     add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
1196 #mutlichain
1197     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
1198     add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
1199     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
1200     add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
1201     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
1202 #    add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
1203 #    add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
1204 #    add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
1205
1206     if(UNRES_DFA)
1207         FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
1208         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1209         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
1210      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)
1211      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 )
1212     endif()
1213
1214   endif(UNRES_MD_FF STREQUAL "NEWCORR")
1215
1216 endif(NOT UNRES_WITH_MPI)
1217