2 # CMake project file for UNRES
5 enable_language (Fortran)
7 #================================
8 # Set source file lists for different compilation flags
9 #================================
18 data/geometry_data.F90
58 set(UNRES_MD_SRC0 ${UNRES_MD_SRC0}
59 fdisy.F90 fdiag.F90 machpd.F90
78 #================================================
79 # Set compiler flags for different sourcefiles
80 #================================================
81 if (Fortran_COMPILER_NAME STREQUAL "ifort")
82 set (CMAKE_Fortran_FLAGS_RELEASE " ")
83 set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g -traceback")
84 # set(FFLAGS0 "-fpp -c -CB -g -ip " )
85 set(FFLAGS0 "-CB -g -ip -fpp -mcmodel=large" )
86 # set(FFLAGS0 "-O0 -CB -CA -g" )
87 set(FFLAGS1 "-fpp -c -O " )
88 set(FFLAGS2 "-fpp -c -g -CA -CB ")
89 set(FFLAGS3 "-fpp -c -g -O0 " )
90 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
91 set(FFLAGS0 "-std=legacy -I. " )
92 set(FFLAGS1 "-std=legacy -g -I. " )
93 set(FFLAGS2 "-std=legacy -I. ")
94 set(FFLAGS3 "-std=legacy -I. " )
95 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
98 # Add MPI compiler flags
100 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
101 set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
102 set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
103 set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
104 endif(UNRES_WITH_MPI)
106 set_property(SOURCE ${UNRES_MD_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
107 set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
108 set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
109 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
111 #=========================================
112 # Settings for GAB force field
113 #=========================================
114 if(UNRES_MD_FF STREQUAL "GAB" )
115 # set preprocesor flags
116 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")
118 #=========================================
119 # Settings for E0LL2Y force field
120 #=========================================
121 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
122 # set preprocesor flags
123 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
124 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
125 # set preprocesor flags
126 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
129 #=========================================
130 # Settings for 4P force field
131 #=========================================
132 elseif(UNRES_MD_FF STREQUAL "4P")
133 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
134 endif(UNRES_MD_FF STREQUAL "GAB")
137 # set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG ")
138 set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG -DSC_END -DLBFGS")
140 # set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG ")
143 #=========================================
144 # System specific flags
145 #=========================================
146 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
147 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
148 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
150 #=========================================
151 # Compiler specific flags
152 #=========================================
154 if (Fortran_COMPILER_NAME STREQUAL "ifort")
155 # Add ifort preprocessor flags
156 set(CPPFLAGS "${CPPFLAGS} -DPGI")
157 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
158 # Add new gfortran flags
159 set(CPPFLAGS "${CPPFLAGS} -DG77")
160 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
161 # Add old gfortran flags
162 set(CPPFLAGS "${CPPFLAGS} -DG77")
163 elseif (Fortran_COMPILER_NAME STREQUAL "pgF90")
164 set(CPPFLAGS "${CPPFLAGS} -DPGI")
165 FILE(COPY ${CMAKE_SOURCE_DIR}/source/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
166 list(APPEND UNRES_MD_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
167 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
169 #=========================================
170 # Add MPI preprocessor flags
171 #=========================================
173 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
174 endif(UNRES_WITH_MPI)
176 #=========================================
177 # Add 64-bit specific preprocessor flags
178 #=========================================
179 if (architektura STREQUAL "64")
180 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
181 endif (architektura STREQUAL "64")
184 #========================================
185 # Setting binary name
186 #========================================
190 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_NEWGRAD.exe")
192 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
197 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}_NEWGRAD.exe")
199 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
201 endif(UNRES_WITH_MPI)
203 #=========================================
204 # cinfo.F90 workaround for cmake
205 #=========================================
206 # get the current date
210 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90")
212 "! CMake generated file cinfo.F90
215 write(iout,*)'++++ Compile info ++++'
216 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
219 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
220 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
221 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
222 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
223 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
224 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
225 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
228 " write(iout,*)'++++ End of compile info ++++'
233 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 PROPERTY COMPILE_FLAGS "${FFLAGS} -I${CMAKE_CURRENT_SOURCE_DIR}")
235 #=========================================
236 # Set full unres MD sources
237 #=========================================
238 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC1} ${UNRES_MD_SRC2} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 )
239 set_property(SOURCE ${UNRES_MD_SRCS} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
241 #=========================================
243 #=========================================
244 add_executable(UNRES_BIN ${UNRES_MD_SRCS} )
245 set_target_properties(UNRES_BIN PROPERTIES OUTPUT_NAME ${UNRES_BIN})
246 set_property(TARGET UNRES_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
249 #=========================================
251 #=========================================
252 # link MPI library (libmpich.a)
255 target_link_libraries( UNRES_BIN ${MPI_Fortran_LIBRARIES} )
256 endif(UNRES_WITH_MPI)
258 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
259 target_link_libraries( UNRES_BIN xdrf )
261 #=========================================
263 #=========================================
264 install(TARGETS UNRES_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
266 #=========================================
268 #=========================================
270 #-- Copy all the data files from the test directory into the source directory
271 #SET(UNRES_TEST_FILES
275 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
276 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
277 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
278 # ADD_CUSTOM_COMMAND (
279 # TARGET ${UNRES_BIN}
281 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
283 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
285 #=========================================
286 # Generate data test files
287 #=========================================
289 #=========================================
291 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
295 #-----------------------------------------------------------------------------
296 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
297 #-----------------------------------------------------------------------------
298 DD=${CMAKE_SOURCE_DIR}/PARAM
299 export BONDPAR=$DD/bond.parm
300 export THETPAR=$DD/thetaml.5parm
301 export ROTPAR=$DD/scgauss.parm
302 export TORPAR=$DD/torsion_631Gdp.parm
303 export TORDPAR=$DD/torsion_double_631Gdp.parm
304 export ELEPAR=$DD/electr_631Gdp.parm
305 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
306 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
307 export SCPPAR=$DD/scp.parm
308 export SCCORPAR=$DD/sccor_pdb_shelly.dat
309 export PATTERN=$DD/patterns.cart
310 #-----------------------------------------------------------------------------
315 # File permissions workaround
317 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
318 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
319 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
324 #=========================================
326 #=========================================
328 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
330 SEED=-1111333 MD ONE_LETTER rescale_mode=2
331 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
332 reset_moment=1000 reset_vel=1000
333 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
334 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
335 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
336 WVDWPP=0.11371 WHPB=1.00000 &
337 CUTOFF=7.00000 WCORR4=0.00000
342 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
344 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
346 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
348 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
352 if(UNRES_MD_FF STREQUAL "E0LL2Y")
354 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
355 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
357 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
358 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
360 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
361 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
363 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
364 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
366 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
367 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
369 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
370 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
372 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
373 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
375 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
376 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
378 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
379 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
381 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
382 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
385 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
386 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
388 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
389 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
391 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
392 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
394 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
395 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
397 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
398 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
399 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
402 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
403 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
404 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
407 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
408 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
409 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
414 #=========================================
415 # test_prota_E0LL2Y.sh
416 #=========================================
418 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
423 #-----------------------------------------------------------------------------
424 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
425 #-----------------------------------------------------------------------------
426 DD=${CMAKE_SOURCE_DIR}/PARAM
427 export BONDPAR=$DD/bond_AM1.parm
428 export THETPAR=$DD/theta_abinitio.parm
429 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
430 export TORPAR=$DD/torsion_631Gdp.parm
431 export TORDPAR=$DD/torsion_double_631Gdp.parm
432 export ELEPAR=$DD/electr_631Gdp.parm
433 export SIDEPAR=$DD/scinter_$POT.parm
434 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
435 export SCPPAR=$DD/scp.parm
436 export SCCORPAR=$DD/sccor_am1_pawel.dat
437 export THETPARPDB=$DD/thetaml.5parm
438 export ROTPARPDB=$DD/scgauss.parm
439 export PATTERN=$DD/patterns.cart
440 #-----------------------------------------------------------------------------
441 echo CTEST_FULL_OUTPUT
443 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
447 # File permissions workaround
449 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
450 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
451 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
454 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
455 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
456 MESSAGE (STATUS "LAM MPI library detected")
457 set (boot_lam "-boot")
467 set (mpiexec "mpirun")
470 set (mpiexec "mpiexec")
474 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
479 #-----------------------------------------------------------------------------
480 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
481 #-----------------------------------------------------------------------------
482 DD=${CMAKE_SOURCE_DIR}/PARAM
483 export BONDPAR=$DD/bond_AM1.parm
484 export THETPAR=$DD/theta_abinitio.parm
485 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
486 export TORPAR=$DD/torsion_631Gdp.parm
487 export TORDPAR=$DD/torsion_double_631Gdp.parm
488 export ELEPAR=$DD/electr_631Gdp.parm
489 export SIDEPAR=$DD/scinter_$POT.parm
490 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
491 export SCPPAR=$DD/scp.parm
492 export SCCORPAR=$DD/sccor_am1_pawel.dat
493 export THETPARPDB=$DD/thetaml.5parm
494 export ROTPARPDB=$DD/scgauss.parm
495 export PATTERN=$DD/patterns.cart
496 #-----------------------------------------------------------------------------
497 echo CTEST_FULL_OUTPUT
498 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
499 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
503 # File permissions workaround
505 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
506 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
507 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
511 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
517 if(NOT UNRES_WITH_MPI)
519 if(UNRES_MD_FF STREQUAL "GAB")
520 add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
521 add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
522 endif(UNRES_MD_FF STREQUAL "GAB")
524 if(UNRES_MD_FF STREQUAL "E0LL2Y")
525 add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
526 add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
527 add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
528 add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
529 add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
530 add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
531 add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
532 add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
533 add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1ei0_min 1 )
534 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
536 else(NOT UNRES_WITH_MPI)
539 if(UNRES_MD_FF STREQUAL "GAB")
540 add_test(NAME UNRES_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
541 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 )
542 endif(UNRES_MD_FF STREQUAL "GAB")
544 if(UNRES_MD_FF STREQUAL "E0LL2Y")
545 add_test(NAME UNRES_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
546 add_test(NAME UNRES_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
547 add_test(NAME UNRES_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
548 add_test(NAME UNRES_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
549 add_test(NAME UNRES_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
550 add_test(NAME UNRES_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
551 add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
552 add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
553 add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
554 add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
555 add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
556 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
558 endif(NOT UNRES_WITH_MPI)