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