2 # CMake project file for UNRES with MD for single chains
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
95 set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
109 energy_p_new_barrier.F
110 energy_p_new-sep_barrier.F
156 if(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
157 set(UNRES_MDM_PP_SRC "${UNRES_MDM_PP_SRC} prng_32.F")
158 endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
161 #================================================
162 # Set comipiler flags for different sourcefiles
163 #================================================
164 if (Fortran_COMPILER_NAME STREQUAL "ifort")
165 set(FFLAGS0 "-ip -w" )
166 set(FFLAGS1 "-w -g -d2 -CA -CB" )
167 set(FFLAGS2 "-w -g -00 ")
168 set(FFLAGS3 "-w -ipo " )
169 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
170 set(FFLAGS0 "-std=legacy -I. " )
171 set(FFLAGS1 "-std=legacy -g -I. " )
172 set(FFLAGS2 "-std=legacy -I. ")
173 set(FFLAGS3 "-std=legacy -I. " )
174 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
177 # Add MPI compiler flags
179 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
180 set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
181 set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
182 set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
183 endif(UNRES_WITH_MPI)
185 set_property(SOURCE ${UNRES_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
186 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
187 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
188 set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
190 #=========================================
191 # Settings for GAB force field
192 #=========================================
193 if(UNRES_MD_FF STREQUAL "GAB" )
194 # set preprocesor flags
195 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
197 #=========================================
198 # Settings for E0LL2Y force field
199 #=========================================
200 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
201 # set preprocesor flags
202 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
203 elseif(UNRES_MD_FF STREQUAL "4P")
204 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
205 endif(UNRES_MD_FF STREQUAL "GAB")
208 #=========================================
209 # System specific flags
210 #=========================================
211 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
212 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
213 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
216 #=========================================
217 # Compiler specific flags
218 #=========================================
220 if (Fortran_COMPILER_NAME STREQUAL "ifort")
221 # Add ifort preprocessor flags
222 set(CPPFLAGS "${CPPFLAGS} -DPGI")
223 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
224 # Add new gfortran flags
225 set(CPPFLAGS "${CPPFLAGS} -DG77")
226 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
227 # Add old gfortran flags
228 set(CPPFLAGS "${CPPFLAGS} -DG77")
229 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
232 #=========================================
233 # Add MPI preprocessor flags
234 #=========================================
236 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
237 endif(UNRES_WITH_MPI)
240 #=========================================
241 # add 64-bit specific preprocessor flags
242 #=========================================
243 if (architektura STREQUAL "64")
244 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
245 endif (architektura STREQUAL "64")
249 # Apply preprocesor flags to *.F files
250 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
252 # Apply preprocesor flags to proc_proc.c
253 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
256 #========================================
257 # Setting binary name
258 #========================================
261 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
264 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
265 endif(UNRES_WITH_MPI)
267 #=========================================
268 # cinfo.f workaround for cmake
269 #=========================================
270 # get the current date
273 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
275 "C CMake generated file
277 include 'COMMON.IOUNITS'
278 write(iout,*)'++++ Compile info ++++'
279 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
282 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
283 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
284 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
285 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
286 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
287 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
288 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
291 " write(iout,*)'++++ End of compile info ++++'
297 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
299 #=========================================
300 # Set full unres MD-M sources
301 #=========================================
302 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c )
304 #=========================================
306 #=========================================
307 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
308 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
309 set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
310 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
312 #=========================================
314 #=========================================
315 # link MPI library (libmpich.a)
317 target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
318 endif(UNRES_WITH_MPI)
320 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
321 target_link_libraries( UNRES_BIN-MD-M xdrf )
323 #=========================================
325 #=========================================
326 install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
328 #=========================================
330 #=========================================
332 #=========================================
333 # Generate data test files
334 #=========================================
336 #=========================================
338 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
342 #-----------------------------------------------------------------------------
343 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
344 #-----------------------------------------------------------------------------
345 DD=${CMAKE_SOURCE_DIR}/PARAM
346 export BONDPAR=$DD/bond.parm
347 export THETPAR=$DD/thetaml.5parm
348 export ROTPAR=$DD/scgauss.parm
349 export TORPAR=$DD/torsion_631Gdp.parm
350 export TORDPAR=$DD/torsion_double_631Gdp.parm
351 export ELEPAR=$DD/electr_631Gdp.parm
352 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
353 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
354 export SCPPAR=$DD/scp.parm
355 export SCCORPAR=$DD/sccor_pdb_shelly.dat
356 export PATTERN=$DD/patterns.cart
357 #-----------------------------------------------------------------------------
362 # File permissions workaround
364 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
365 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
366 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
371 #=========================================
373 #=========================================
375 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
377 SEED=-1111333 MD ONE_LETTER rescale_mode=2
378 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
379 reset_moment=1000 reset_vel=1000
380 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
381 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
382 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
383 WVDWPP=0.11371 WHPB=1.00000 &
384 CUTOFF=7.00000 WCORR4=0.00000
389 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
391 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
393 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
395 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
399 if(UNRES_MD_FF STREQUAL "E0LL2Y")
401 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
402 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
404 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
405 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
407 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
408 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
410 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
411 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
413 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
414 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
416 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
417 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
419 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
420 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
422 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
423 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
425 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
426 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
428 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
429 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
432 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
433 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
435 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
436 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
438 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
439 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
441 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
442 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
444 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ber.inp
445 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
447 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ene.inp
448 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
450 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-lang.inp
451 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
453 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-micro.inp
454 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
456 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-min.inp
457 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
459 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
460 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
461 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
464 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
465 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
466 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
469 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
470 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
471 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
476 #=========================================
477 # test_prota_E0LL2Y.sh
478 #=========================================
480 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
485 #-----------------------------------------------------------------------------
486 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
487 #-----------------------------------------------------------------------------
488 DD=${CMAKE_SOURCE_DIR}/PARAM
489 export BONDPAR=$DD/bond_AM1.parm
490 export THETPAR=$DD/theta_abinitio.parm
491 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
492 export TORPAR=$DD/torsion_631Gdp.parm
493 export TORDPAR=$DD/torsion_double_631Gdp.parm
494 export ELEPAR=$DD/electr_631Gdp.parm
495 export SIDEPAR=$DD/scinter_$POT.parm
496 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
497 export SCPPAR=$DD/scp.parm
498 export SCCORPAR=$DD/sccor_am1_pawel.dat
499 export THETPARPDB=$DD/thetaml.5parm
500 export ROTPARPDB=$DD/scgauss.parm
501 export PATTERN=$DD/patterns.cart
502 #-----------------------------------------------------------------------------
503 echo CTEST_FULL_OUTPUT
505 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
508 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
509 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
510 MESSAGE (STATUS "LAM MPI library detected")
511 set (boot_lam "-boot")
521 set (mpiexec "mpirun")
524 set (mpiexec "mpiexec")
529 # File permissions workaround
531 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
532 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
533 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
536 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
541 #-----------------------------------------------------------------------------
542 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
543 #-----------------------------------------------------------------------------
544 DD=${CMAKE_SOURCE_DIR}/PARAM
545 export BONDPAR=$DD/bond_AM1.parm
546 export THETPAR=$DD/theta_abinitio.parm
547 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
548 export TORPAR=$DD/torsion_631Gdp.parm
549 export TORDPAR=$DD/torsion_double_631Gdp.parm
550 export ELEPAR=$DD/electr_631Gdp.parm
551 export SIDEPAR=$DD/scinter_$POT.parm
552 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
553 export SCPPAR=$DD/scp.parm
554 export SCCORPAR=$DD/sccor_am1_pawel.dat
555 export THETPARPDB=$DD/thetaml.5parm
556 export ROTPARPDB=$DD/scgauss.parm
557 export PATTERN=$DD/patterns.cart
558 #-----------------------------------------------------------------------------
559 echo CTEST_FULL_OUTPUT
560 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
561 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
565 # File permissions workaround
567 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
568 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
569 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
573 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
579 if(NOT UNRES_WITH_MPI)
581 if(UNRES_MD_FF STREQUAL "GAB")
582 add_test(NAME UNRES_M_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
583 endif(UNRES_MD_FF STREQUAL "GAB")
585 if(UNRES_MD_FF STREQUAL "E0LL2Y")
586 add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
587 add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
588 add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
589 add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
590 add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
591 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
593 # add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
594 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
595 add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ene 1 )
596 add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-min 1 )
597 add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-micro 1 )
598 add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ber 1 )
599 add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-lang 1 )
600 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
602 else(NOT UNRES_WITH_MPI)
605 if(UNRES_MD_FF STREQUAL "GAB")
606 add_test(NAME UNRES_M_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
607 endif(UNRES_MD_FF STREQUAL "GAB")
609 if(UNRES_MD_FF STREQUAL "E0LL2Y")
610 ## add_test(NAME UNRES_M_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
611 ## add_test(NAME UNRES_M_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
612 ## 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 )
613 ## 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 )
614 ## 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 )
615 ## add_test(NAME UNRES_M_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
616 ## add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
617 # no NH in src_MD-M code
618 # add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
619 ## add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
620 ## add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
621 ## add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
622 ## add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
623 ## add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
624 ## add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
625 ## add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
626 ## add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
628 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
630 endif(NOT UNRES_WITH_MPI)