2 # CMake project file for UNRES with MD for single chains
5 enable_language (Fortran)
8 #================================
9 # Set source file lists
10 #================================
86 energy_p_new_barrier.F
87 energy_p_new-sep_barrier.F
97 energy_p_new_barrier.F
98 energy_p_new-sep_barrier.F
133 #================================================
134 # Set comipiler flags for different sourcefiles
135 #================================================
136 if (Fortran_COMPILER_NAME STREQUAL "ifort")
137 set(FFLAGS0 "-ip -w" )
138 set(FFLAGS1 "-w -g -d2 -CA -CB" )
139 set(FFLAGS2 "-w -g -00 ")
140 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
141 set(FFLAGS3 "-w -ipo " )
142 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
143 set(FFLAGS0 "-std=legacy -I. " )
144 set(FFLAGS1 "-std=legacy -g -I. " )
145 set(FFLAGS2 "-std=legacy -I. ")
146 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
147 set(FFLAGS3 "-std=legacy -I. " )
148 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
151 # Add MPI compiler flags
153 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
154 set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
155 set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
156 set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
157 endif(UNRES_WITH_MPI)
159 set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
160 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
161 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
162 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
164 #=========================================
165 # Settings for GAB force field
166 #=========================================
167 if(UNRES_MD_FF STREQUAL "GAB" )
168 # set preprocesor flags
169 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")
171 #=========================================
172 # Settings for E0LL2Y force field
173 #=========================================
174 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
175 # set preprocesor flags
176 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
177 elseif(UNRES_MD_FF STREQUAL "4P")
178 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
179 endif(UNRES_MD_FF STREQUAL "GAB")
181 #=========================================
182 # System specific flags
183 #=========================================
184 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
185 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
186 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
188 #=========================================
189 # Compiler specific flags
190 #=========================================
192 if (Fortran_COMPILER_NAME STREQUAL "ifort")
193 # Add ifort preprocessor flags
194 set(CPPFLAGS "${CPPFLAGS} -DPGI")
195 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
196 # Add new gfortran flags
197 set(CPPFLAGS "${CPPFLAGS} -DG77")
198 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
199 # Add old gfortran flags
200 set(CPPFLAGS "${CPPFLAGS} -DG77")
201 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
202 set(CPPFLAGS "${CPPFLAGS} -DPGI")
203 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
204 list(APPEND UNRES_MD_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
205 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
207 #=========================================
208 # Add MPI preprocessor flags
209 #=========================================
211 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
212 endif(UNRES_WITH_MPI)
214 #=========================================
215 # Add 64-bit specific preprocessor flags
216 #=========================================
217 if (architektura STREQUAL "64")
218 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
219 endif (architektura STREQUAL "64")
221 #=========================================
222 # Apply preprocesor flags to *.F files
223 #=========================================
224 set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
227 #========================================
228 # Setting binary name
229 #========================================
232 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
235 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
236 endif(UNRES_WITH_MPI)
238 #=========================================
239 # cinfo.f workaround for cmake
240 #=========================================
241 # get the current date
245 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
247 "C CMake generated file
249 include 'COMMON.IOUNITS'
250 write(iout,*)'++++ Compile info ++++'
251 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
254 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
255 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
256 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
257 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
258 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
259 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
260 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
263 " write(iout,*)'++++ End of compile info ++++'
268 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
270 #=========================================
271 # Set full unres MD sources
272 #=========================================
273 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
276 #=========================================
278 #=========================================
279 add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
280 set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
281 set_property(TARGET UNRES_BIN-MD PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
282 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
285 #=========================================
287 #=========================================
288 # link MPI library (libmpich.a)
290 target_link_libraries( UNRES_BIN-MD ${MPI_Fortran_LIBRARIES} )
291 endif(UNRES_WITH_MPI)
293 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
294 target_link_libraries( UNRES_BIN-MD xdrf )
296 #=========================================
298 #=========================================
299 install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
301 #=========================================
303 #=========================================
305 #-- Copy all the data files from the test directory into the source directory
306 #SET(UNRES_TEST_FILES
310 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
311 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
312 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
313 # ADD_CUSTOM_COMMAND (
314 # TARGET ${UNRES_BIN}
316 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
318 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
320 #=========================================
321 # Generate data test files
322 #=========================================
324 #=========================================
326 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
330 #-----------------------------------------------------------------------------
331 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
332 #-----------------------------------------------------------------------------
333 DD=${CMAKE_SOURCE_DIR}/PARAM
334 export BONDPAR=$DD/bond.parm
335 export THETPAR=$DD/thetaml.5parm
336 export ROTPAR=$DD/scgauss.parm
337 export TORPAR=$DD/torsion_631Gdp.parm
338 export TORDPAR=$DD/torsion_double_631Gdp.parm
339 export ELEPAR=$DD/electr_631Gdp.parm
340 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
341 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
342 export SCPPAR=$DD/scp.parm
343 export SCCORPAR=$DD/sccor_pdb_shelly.dat
344 export PATTERN=$DD/patterns.cart
345 #-----------------------------------------------------------------------------
350 # File permissions workaround
352 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
353 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
354 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
359 #=========================================
361 #=========================================
363 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
365 SEED=-1111333 MD ONE_LETTER rescale_mode=2
366 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
367 reset_moment=1000 reset_vel=1000
368 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
369 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
370 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
371 WVDWPP=0.11371 WHPB=1.00000 &
372 CUTOFF=7.00000 WCORR4=0.00000
377 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
379 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
381 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
383 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
387 if(UNRES_MD_FF STREQUAL "E0LL2Y")
389 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
390 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
392 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
393 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
395 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
396 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
398 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
399 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
401 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
402 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
404 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
405 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
407 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
408 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
410 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
411 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
413 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
414 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
416 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
417 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
420 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
421 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
423 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
424 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
426 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
427 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
429 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
430 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
432 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
433 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
434 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
437 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
438 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
439 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
442 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
443 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
444 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
447 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
448 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
450 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
451 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
456 #=========================================
457 # test_prota_E0LL2Y.sh
458 #=========================================
460 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
465 #-----------------------------------------------------------------------------
466 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
467 #-----------------------------------------------------------------------------
468 DD=${CMAKE_SOURCE_DIR}/PARAM
469 export BONDPAR=$DD/bond_AM1.parm
470 export THETPAR=$DD/theta_abinitio.parm
471 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
472 export TORPAR=$DD/torsion_631Gdp.parm
473 export TORDPAR=$DD/torsion_double_631Gdp.parm
474 export ELEPAR=$DD/electr_631Gdp.parm
475 export SIDEPAR=$DD/scinter_$POT.parm
476 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
477 export SCPPAR=$DD/scp.parm
478 export SCCORPAR=$DD/sccor_am1_pawel.dat
479 export THETPARPDB=$DD/thetaml.5parm
480 export ROTPARPDB=$DD/scgauss.parm
481 export PATTERN=$DD/patterns.cart
482 #-----------------------------------------------------------------------------
483 echo CTEST_FULL_OUTPUT
485 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
489 # File permissions workaround
491 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
492 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
493 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
496 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
497 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
498 MESSAGE (STATUS "LAM MPI library detected")
499 set (boot_lam "-boot")
509 set (mpiexec "mpirun")
512 set (mpiexec "mpiexec")
516 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
521 #-----------------------------------------------------------------------------
522 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
523 #-----------------------------------------------------------------------------
524 DD=${CMAKE_SOURCE_DIR}/PARAM
525 export BONDPAR=$DD/bond_AM1.parm
526 export THETPAR=$DD/theta_abinitio.parm
527 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
528 export TORPAR=$DD/torsion_631Gdp.parm
529 export TORDPAR=$DD/torsion_double_631Gdp.parm
530 export ELEPAR=$DD/electr_631Gdp.parm
531 export SIDEPAR=$DD/scinter_$POT.parm
532 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
533 export SCPPAR=$DD/scp.parm
534 export SCCORPAR=$DD/sccor_am1_pawel.dat
535 export THETPARPDB=$DD/thetaml.5parm
536 export ROTPARPDB=$DD/scgauss.parm
537 export PATTERN=$DD/patterns.cart
538 #-----------------------------------------------------------------------------
539 echo CTEST_FULL_OUTPUT
540 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
541 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
545 # File permissions workaround
547 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
548 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
549 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
553 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
559 if(NOT UNRES_WITH_MPI)
561 if(UNRES_MD_FF STREQUAL "GAB")
562 add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
563 endif(UNRES_MD_FF STREQUAL "GAB")
565 if(UNRES_MD_FF STREQUAL "E0LL2Y")
566 add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
567 add_test(NAME UNRES_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
568 add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
569 add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
570 add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
571 add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
572 add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
573 add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
574 add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
575 add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1ei0_min 1 )
576 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
578 else(NOT UNRES_WITH_MPI)
581 if(UNRES_MD_FF STREQUAL "GAB")
582 add_test(NAME UNRES_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${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_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
587 add_test(NAME UNRES_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
588 add_test(NAME UNRES_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
589 add_test(NAME UNRES_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
590 add_test(NAME UNRES_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
591 add_test(NAME UNRES_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
592 add_test(NAME UNRES_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
593 add_test(NAME UNRES_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
594 add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
595 add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
596 add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
597 add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
598 add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
599 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
601 endif(NOT UNRES_WITH_MPI)