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