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
48 set(UNRES_MD_SRC0 ${UNRES_MD_SRC0}
49 fdisy.f90 fdiag.f90 machpd.f90
68 #================================================
69 # Set compiler flags for different sourcefiles
70 #================================================
71 if (Fortran_COMPILER_NAME STREQUAL "ifort")
72 set (CMAKE_Fortran_FLAGS_RELEASE " ")
73 set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g ")
74 set(FFLAGS0 "-fpp -c -O3 -ip " )
75 set(FFLAGS1 "-fpp -c -O " )
76 set(FFLAGS2 "-fpp -c -g -CA -CB ")
77 set(FFLAGS3 "-fpp -c -g -O0 " )
78 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
79 set(FFLAGS0 "-std=legacy -I. " )
80 set(FFLAGS1 "-std=legacy -g -I. " )
81 set(FFLAGS2 "-std=legacy -I. ")
82 set(FFLAGS3 "-std=legacy -I. " )
83 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
86 # Add MPI compiler flags
88 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
89 set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
90 set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
91 set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
94 set_property(SOURCE ${UNRES_MD_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
95 set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
96 set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
97 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
99 #=========================================
100 # Settings for GAB force field
101 #=========================================
102 if(UNRES_MD_FF STREQUAL "GAB" )
103 # set preprocesor flags
104 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")
106 #=========================================
107 # Settings for E0LL2Y force field
108 #=========================================
109 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
110 # set preprocesor flags
111 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
113 #=========================================
114 # Settings for 4P force field
115 #=========================================
116 elseif(UNRES_MD_FF STREQUAL "4P")
117 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
118 endif(UNRES_MD_FF STREQUAL "GAB")
121 set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG ")
125 #=========================================
126 # System specific flags
127 #=========================================
128 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
129 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
130 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
132 #=========================================
133 # Compiler specific flags
134 #=========================================
136 if (Fortran_COMPILER_NAME STREQUAL "ifort")
137 # Add ifort preprocessor flags
138 set(CPPFLAGS "${CPPFLAGS} -DPGI")
139 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
140 # Add new gfortran flags
141 set(CPPFLAGS "${CPPFLAGS} -DG77")
142 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
143 # Add old gfortran flags
144 set(CPPFLAGS "${CPPFLAGS} -DG77")
145 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
146 set(CPPFLAGS "${CPPFLAGS} -DPGI")
147 FILE(COPY ${CMAKE_SOURCE_DIR}/source/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
148 list(APPEND UNRES_MD_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
149 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
151 #=========================================
152 # Add MPI preprocessor flags
153 #=========================================
155 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
156 endif(UNRES_WITH_MPI)
158 #=========================================
159 # Add 64-bit specific preprocessor flags
160 #=========================================
161 if (architektura STREQUAL "64")
162 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
163 endif (architektura STREQUAL "64")
166 #========================================
167 # Setting binary name
168 #========================================
172 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_NEWGRAD.exe")
174 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
179 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}_NEWGRAD.exe")
181 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
183 endif(UNRES_WITH_MPI)
185 #=========================================
186 # cinfo.f90 workaround for cmake
187 #=========================================
188 # get the current date
192 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90")
194 "! CMake generated file cinfo.f90
197 write(iout,*)'++++ Compile info ++++'
198 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
201 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
202 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
203 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
204 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
205 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
206 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
207 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
210 " write(iout,*)'++++ End of compile info ++++'
215 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 PROPERTY COMPILE_FLAGS "${FFLAGS} -I${CMAKE_CURRENT_SOURCE_DIR}")
217 #=========================================
218 # Set full unres MD sources
219 #=========================================
220 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC1} ${UNRES_MD_SRC2} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 )
221 set_property(SOURCE ${UNRES_MD_SRCS} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
223 #=========================================
225 #=========================================
226 add_executable(UNRES_BIN ${UNRES_MD_SRCS} )
227 set_target_properties(UNRES_BIN PROPERTIES OUTPUT_NAME ${UNRES_BIN})
228 set_property(TARGET UNRES_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
231 #=========================================
233 #=========================================
234 # link MPI library (libmpich.a)
237 target_link_libraries( UNRES_BIN ${MPI_Fortran_LIBRARIES} )
238 endif(UNRES_WITH_MPI)
240 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
241 target_link_libraries( UNRES_BIN xdrf )
243 #=========================================
245 #=========================================
246 install(TARGETS UNRES_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
248 #=========================================
250 #=========================================
252 #-- Copy all the data files from the test directory into the source directory
253 #SET(UNRES_TEST_FILES
257 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
258 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
259 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
260 # ADD_CUSTOM_COMMAND (
261 # TARGET ${UNRES_BIN}
263 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
265 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
267 #=========================================
268 # Generate data test files
269 #=========================================
271 #=========================================
273 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
277 #-----------------------------------------------------------------------------
278 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
279 #-----------------------------------------------------------------------------
280 DD=${CMAKE_SOURCE_DIR}/PARAM
281 export BONDPAR=$DD/bond.parm
282 export THETPAR=$DD/thetaml.5parm
283 export ROTPAR=$DD/scgauss.parm
284 export TORPAR=$DD/torsion_631Gdp.parm
285 export TORDPAR=$DD/torsion_double_631Gdp.parm
286 export ELEPAR=$DD/electr_631Gdp.parm
287 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
288 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
289 export SCPPAR=$DD/scp.parm
290 export SCCORPAR=$DD/sccor_pdb_shelly.dat
291 export PATTERN=$DD/patterns.cart
292 #-----------------------------------------------------------------------------
297 # File permissions workaround
299 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
300 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
301 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
306 #=========================================
308 #=========================================
310 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
312 SEED=-1111333 MD ONE_LETTER rescale_mode=2
313 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
314 reset_moment=1000 reset_vel=1000
315 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
316 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
317 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
318 WVDWPP=0.11371 WHPB=1.00000 &
319 CUTOFF=7.00000 WCORR4=0.00000
324 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
326 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
328 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
330 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
334 if(UNRES_MD_FF STREQUAL "E0LL2Y")
336 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
337 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
339 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
340 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
342 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
343 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
345 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
346 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
348 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
349 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
351 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
352 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
354 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
355 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
357 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
358 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
360 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
361 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
363 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
364 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
367 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
368 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
370 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
371 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
373 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
374 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
376 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
377 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
379 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
380 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
381 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
384 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
385 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
386 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
389 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
390 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
391 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
396 #=========================================
397 # test_prota_E0LL2Y.sh
398 #=========================================
400 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
405 #-----------------------------------------------------------------------------
406 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
407 #-----------------------------------------------------------------------------
408 DD=${CMAKE_SOURCE_DIR}/PARAM
409 export BONDPAR=$DD/bond_AM1.parm
410 export THETPAR=$DD/theta_abinitio.parm
411 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
412 export TORPAR=$DD/torsion_631Gdp.parm
413 export TORDPAR=$DD/torsion_double_631Gdp.parm
414 export ELEPAR=$DD/electr_631Gdp.parm
415 export SIDEPAR=$DD/scinter_$POT.parm
416 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
417 export SCPPAR=$DD/scp.parm
418 export SCCORPAR=$DD/sccor_am1_pawel.dat
419 export THETPARPDB=$DD/thetaml.5parm
420 export ROTPARPDB=$DD/scgauss.parm
421 export PATTERN=$DD/patterns.cart
422 #-----------------------------------------------------------------------------
423 echo CTEST_FULL_OUTPUT
425 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
429 # File permissions workaround
431 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
432 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
433 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
436 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
437 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
438 MESSAGE (STATUS "LAM MPI library detected")
439 set (boot_lam "-boot")
449 set (mpiexec "mpirun")
452 set (mpiexec "mpiexec")
456 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
461 #-----------------------------------------------------------------------------
462 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
463 #-----------------------------------------------------------------------------
464 DD=${CMAKE_SOURCE_DIR}/PARAM
465 export BONDPAR=$DD/bond_AM1.parm
466 export THETPAR=$DD/theta_abinitio.parm
467 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
468 export TORPAR=$DD/torsion_631Gdp.parm
469 export TORDPAR=$DD/torsion_double_631Gdp.parm
470 export ELEPAR=$DD/electr_631Gdp.parm
471 export SIDEPAR=$DD/scinter_$POT.parm
472 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
473 export SCPPAR=$DD/scp.parm
474 export SCCORPAR=$DD/sccor_am1_pawel.dat
475 export THETPARPDB=$DD/thetaml.5parm
476 export ROTPARPDB=$DD/scgauss.parm
477 export PATTERN=$DD/patterns.cart
478 #-----------------------------------------------------------------------------
479 echo CTEST_FULL_OUTPUT
480 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
481 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
485 # File permissions workaround
487 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
488 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
489 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
493 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
499 if(NOT UNRES_WITH_MPI)
501 if(UNRES_MD_FF STREQUAL "GAB")
502 add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
503 endif(UNRES_MD_FF STREQUAL "GAB")
505 if(UNRES_MD_FF STREQUAL "E0LL2Y")
506 add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
507 add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
508 add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
509 add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
510 add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
511 add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
512 add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
513 add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
514 add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1ei0_min 1 )
515 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
517 else(NOT UNRES_WITH_MPI)
520 if(UNRES_MD_FF STREQUAL "GAB")
521 add_test(NAME UNRES_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
522 endif(UNRES_MD_FF STREQUAL "GAB")
524 if(UNRES_MD_FF STREQUAL "E0LL2Y")
525 add_test(NAME UNRES_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
526 add_test(NAME UNRES_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
527 add_test(NAME UNRES_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
528 add_test(NAME UNRES_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
529 add_test(NAME UNRES_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
530 add_test(NAME UNRES_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
531 add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
532 add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
533 add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
534 add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
535 add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
536 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
538 endif(NOT UNRES_WITH_MPI)