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 "${UNRES_MDM_PP_SRC} prng_32.F")
158 endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
161 #================================================
162 # Set comipiler flags for different sourcefiles
163 #================================================
164 if (Fortran_COMPILER_NAME STREQUAL "ifort")
165 set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel " )
166 set(FFLAGS1 "-w -g -d2 -CA -CB -mcmodel=medium -shared-intel " )
167 set(FFLAGS2 "-w -g -00 -mcmodel=medium -shared-intel ")
168 set(FFLAGS3 "-w -ipo -mcmodel=medium -shared-intel " )
169 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
170 set(FFLAGS0 "-std=legacy -I. -mcmodel=medium " )
171 set(FFLAGS1 "-std=legacy -g -I. -mcmodel=medium " )
172 set(FFLAGS2 "-std=legacy -I. -mcmodel=medium ")
173 set(FFLAGS3 "-std=legacy -I. -mcmodel=medium " )
174 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
177 # Add MPI compiler flags
179 set(FFLAGS0 "${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 "${CPPFLAGS} -DG77")
229 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
230 set(CPPFLAGS "${CPPFLAGS} -DPGI")
231 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
232 list(APPEND UNRES_MDM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
233 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
236 #=========================================
237 # Add MPI preprocessor flags
238 #=========================================
240 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
241 endif(UNRES_WITH_MPI)
244 #=========================================
245 # add 64-bit specific preprocessor flags
246 #=========================================
247 if (architektura STREQUAL "64")
248 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
249 endif (architektura STREQUAL "64")
253 # Apply preprocesor flags to *.F files
254 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
256 # Apply preprocesor flags to proc_proc.c
257 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
260 #========================================
261 # Setting binary name
262 #========================================
265 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
268 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
269 endif(UNRES_WITH_MPI)
271 #=========================================
272 # cinfo.f workaround for cmake
273 #=========================================
274 # get the current date
277 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
279 "C CMake generated file
281 include 'COMMON.IOUNITS'
282 write(iout,*)'++++ Compile info ++++'
283 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
286 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
287 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
288 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
289 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
290 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
291 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
292 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
295 " write(iout,*)'++++ End of compile info ++++'
301 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
303 #=========================================
304 # Set full unres MD-M sources
305 #=========================================
306 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c )
308 #=========================================
310 #=========================================
311 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
312 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
313 set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
314 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
316 #=========================================
318 #=========================================
319 # link MPI library (libmpich.a)
321 target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
322 endif(UNRES_WITH_MPI)
324 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
325 target_link_libraries( UNRES_BIN-MD-M xdrf )
326 if (Fortran_COMPILER_NAME STREQUAL "ifort")
327 set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -mcmodel=medium -shared-intel")
329 set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -mcmodel=medium ")
331 #=========================================
333 #=========================================
334 install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
336 #=========================================
338 #=========================================
340 #=========================================
341 # Generate data test files
342 #=========================================
344 #=========================================
346 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
350 #-----------------------------------------------------------------------------
351 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
352 #-----------------------------------------------------------------------------
353 DD=${CMAKE_SOURCE_DIR}/PARAM
354 export BONDPAR=$DD/bond.parm
355 export THETPAR=$DD/thetaml.5parm
356 export ROTPAR=$DD/scgauss.parm
357 export TORPAR=$DD/torsion_631Gdp.parm
358 export TORDPAR=$DD/torsion_double_631Gdp.parm
359 export ELEPAR=$DD/electr_631Gdp.parm
360 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
361 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
362 export SCPPAR=$DD/scp.parm
363 export SCCORPAR=$DD/sccor_pdb_shelly.dat
364 export PATTERN=$DD/patterns.cart
365 #-----------------------------------------------------------------------------
370 # File permissions workaround
372 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
373 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
374 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
379 #=========================================
381 #=========================================
383 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
385 SEED=-1111333 MD ONE_LETTER rescale_mode=2
386 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
387 reset_moment=1000 reset_vel=1000
388 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
389 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
390 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
391 WVDWPP=0.11371 WHPB=1.00000 &
392 CUTOFF=7.00000 WCORR4=0.00000
397 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
399 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
401 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
403 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
407 if(UNRES_MD_FF STREQUAL "E0LL2Y")
409 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
410 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
412 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
413 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
415 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE_m.inp
416 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
418 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
419 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
421 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
422 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
424 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
425 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
427 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
428 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
430 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
431 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
433 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
434 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
436 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
437 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
440 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
441 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
443 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
444 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
446 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
447 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
449 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
450 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
452 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
453 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
455 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
456 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
458 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ber.inp
459 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
461 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ene.inp
462 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
464 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-lang.inp
465 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
467 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-micro.inp
468 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
470 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-min.inp
471 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
473 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
474 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
475 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
478 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
479 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
480 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
483 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
484 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
485 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
488 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
489 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
491 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
492 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
494 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-checkgrad.inp
495 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
497 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
498 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
501 #=========================================
502 # test_prota_E0LL2Y.sh
503 #=========================================
505 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
510 #-----------------------------------------------------------------------------
511 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
512 #-----------------------------------------------------------------------------
513 DD=${CMAKE_SOURCE_DIR}/PARAM
514 export BONDPAR=$DD/bond_AM1_ext_dum.parm
515 export THETPAR=$DD/theta_abinitio_old_ext.parm
516 export THETPARPDB=$DD/thetaml_ext.5parm
517 export ROTPARPDB=$DD/scgauss_ext.parm
518 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
519 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
520 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
521 export ELEPAR=$DD/electr_631Gdp_ext.parm
522 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
523 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
524 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
525 export SCPPAR=$DD/scp_ext.parm
526 export PATTERN=$DD/patterns.cart
527 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
528 #-----------------------------------------------------------------------------
529 echo CTEST_FULL_OUTPUT
531 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
534 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
535 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
536 MESSAGE (STATUS "LAM MPI library detected")
537 set (boot_lam "-boot")
547 set (mpiexec "mpirun")
550 set (mpiexec "mpiexec")
555 # File permissions workaround
557 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
558 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
559 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
562 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
567 #-----------------------------------------------------------------------------
568 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
569 #-----------------------------------------------------------------------------
570 DD=${CMAKE_SOURCE_DIR}/PARAM
571 export BONDPAR=$DD/bond_AM1_ext_dum.parm
572 export THETPAR=$DD/theta_abinitio_old_ext.parm
573 export THETPARPDB=$DD/thetaml_ext.5parm
574 export ROTPARPDB=$DD/scgauss_ext.parm
575 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
576 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
577 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
578 export ELEPAR=$DD/electr_631Gdp_ext.parm
579 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
580 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
581 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
582 export SCPPAR=$DD/scp_ext.parm
583 export PATTERN=$DD/patterns.cart
584 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
585 #-----------------------------------------------------------------------------
586 echo CTEST_FULL_OUTPUT
587 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file |grep -v NaN
588 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
592 # File permissions workaround
594 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
595 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
596 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
600 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
606 if(NOT UNRES_WITH_MPI)
608 if(UNRES_MD_FF STREQUAL "GAB")
609 add_test(NAME UNRES_M_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
610 endif(UNRES_MD_FF STREQUAL "GAB")
612 if(UNRES_MD_FF STREQUAL "E0LL2Y")
613 add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
614 add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
615 add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
616 add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
617 add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
618 add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
619 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
621 # add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
622 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
623 add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ene 1 )
624 add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-checkgrad 1 )
625 add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-min 1 )
626 add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-micro 1 )
627 add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ber 1 )
628 add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-lang 1 )
629 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
631 else(NOT UNRES_WITH_MPI)
634 if(UNRES_MD_FF STREQUAL "GAB")
635 add_test(NAME UNRES_M_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
636 endif(UNRES_MD_FF STREQUAL "GAB")
638 if(UNRES_MD_FF STREQUAL "E0LL2Y")
639 # no NH in src_MD-M code
640 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 )
641 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 )
642 add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
643 add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
644 add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
645 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 )
646 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 )
647 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 )
648 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 )
649 add_test(NAME UNRES_M_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
650 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
651 # no NH in src_MD-M code
652 ## add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
653 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
654 add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
655 add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
657 add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
658 add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
659 add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
660 add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
661 add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
662 # add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
663 # add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
664 # add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
665 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
667 endif(NOT UNRES_WITH_MPI)