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 ${UNRES_MD_SRC0}
49 fdisy.f90 fdiag.f90 machpd.f90
68 #================================================
69 # Set compiler flags for different sourcefiles
70 #================================================
71 if (Fortran_COMPILER_NAME STREQUAL "ifort")
72 set (CMAKE_Fortran_FLAGS_RELEASE " ")
73 set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g ")
74 # set(FFLAGS0 "-fpp -c -O3 -ip " )
75 set(FFLAGS0 "-CB -g -ip -fpp" )
76 set(FFLAGS1 "-fpp -c -O " )
77 set(FFLAGS2 "-fpp -c -g -CA -CB ")
78 set(FFLAGS3 "-fpp -c -g -O0 " )
79 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
80 set(FFLAGS0 "-std=legacy -I. " )
81 set(FFLAGS1 "-std=legacy -g -I. " )
82 set(FFLAGS2 "-std=legacy -I. ")
83 set(FFLAGS3 "-std=legacy -I. " )
84 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
87 # Add MPI compiler flags
89 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
90 set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
91 set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
92 set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
95 set_property(SOURCE ${UNRES_MD_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
96 set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
97 set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
98 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
100 #=========================================
101 # Settings for GAB force field
102 #=========================================
103 if(UNRES_MD_FF STREQUAL "GAB" )
104 # set preprocesor flags
105 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")
107 #=========================================
108 # Settings for E0LL2Y force field
109 #=========================================
110 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
111 # set preprocesor flags
112 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
114 #=========================================
115 # Settings for 4P force field
116 #=========================================
117 elseif(UNRES_MD_FF STREQUAL "4P")
118 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
119 endif(UNRES_MD_FF STREQUAL "GAB")
122 set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG ")
126 #=========================================
127 # System specific flags
128 #=========================================
129 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
130 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
131 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
133 #=========================================
134 # Compiler specific flags
135 #=========================================
137 if (Fortran_COMPILER_NAME STREQUAL "ifort")
138 # Add ifort preprocessor flags
139 set(CPPFLAGS "${CPPFLAGS} -DPGI")
140 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
141 # Add new gfortran flags
142 set(CPPFLAGS "${CPPFLAGS} -DG77")
143 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
144 # Add old gfortran flags
145 set(CPPFLAGS "${CPPFLAGS} -DG77")
146 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
147 set(CPPFLAGS "${CPPFLAGS} -DPGI")
148 FILE(COPY ${CMAKE_SOURCE_DIR}/source/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
149 list(APPEND UNRES_MD_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
150 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
152 #=========================================
153 # Add MPI preprocessor flags
154 #=========================================
156 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
157 endif(UNRES_WITH_MPI)
159 #=========================================
160 # Add 64-bit specific preprocessor flags
161 #=========================================
162 if (architektura STREQUAL "64")
163 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
164 endif (architektura STREQUAL "64")
167 #========================================
168 # Setting binary name
169 #========================================
173 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_NEWGRAD.exe")
175 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
180 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}_NEWGRAD.exe")
182 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
184 endif(UNRES_WITH_MPI)
186 #=========================================
187 # cinfo.f90 workaround for cmake
188 #=========================================
189 # get the current date
193 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90")
195 "! CMake generated file cinfo.f90
198 write(iout,*)'++++ Compile info ++++'
199 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
202 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
203 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
204 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
205 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
206 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
207 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
208 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
211 " write(iout,*)'++++ End of compile info ++++'
216 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 PROPERTY COMPILE_FLAGS "${FFLAGS} -I${CMAKE_CURRENT_SOURCE_DIR}")
218 #=========================================
219 # Set full unres MD sources
220 #=========================================
221 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC1} ${UNRES_MD_SRC2} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 )
222 set_property(SOURCE ${UNRES_MD_SRCS} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
224 #=========================================
226 #=========================================
227 add_executable(UNRES_BIN ${UNRES_MD_SRCS} )
228 set_target_properties(UNRES_BIN PROPERTIES OUTPUT_NAME ${UNRES_BIN})
229 set_property(TARGET UNRES_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
232 #=========================================
234 #=========================================
235 # link MPI library (libmpich.a)
238 target_link_libraries( UNRES_BIN ${MPI_Fortran_LIBRARIES} )
239 endif(UNRES_WITH_MPI)
241 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
242 target_link_libraries( UNRES_BIN xdrf )
244 #=========================================
246 #=========================================
247 install(TARGETS UNRES_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
249 #=========================================
251 #=========================================
253 #-- Copy all the data files from the test directory into the source directory
254 #SET(UNRES_TEST_FILES
258 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
259 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
260 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
261 # ADD_CUSTOM_COMMAND (
262 # TARGET ${UNRES_BIN}
264 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
266 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
268 #=========================================
269 # Generate data test files
270 #=========================================
272 #=========================================
274 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
278 #-----------------------------------------------------------------------------
279 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
280 #-----------------------------------------------------------------------------
281 DD=${CMAKE_SOURCE_DIR}/PARAM
282 export BONDPAR=$DD/bond.parm
283 export THETPAR=$DD/thetaml.5parm
284 export ROTPAR=$DD/scgauss.parm
285 export TORPAR=$DD/torsion_631Gdp.parm
286 export TORDPAR=$DD/torsion_double_631Gdp.parm
287 export ELEPAR=$DD/electr_631Gdp.parm
288 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
289 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
290 export SCPPAR=$DD/scp.parm
291 export SCCORPAR=$DD/sccor_pdb_shelly.dat
292 export PATTERN=$DD/patterns.cart
293 #-----------------------------------------------------------------------------
298 # File permissions workaround
300 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
301 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
302 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
307 #=========================================
309 #=========================================
311 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
313 SEED=-1111333 MD ONE_LETTER rescale_mode=2
314 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
315 reset_moment=1000 reset_vel=1000
316 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
317 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
318 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
319 WVDWPP=0.11371 WHPB=1.00000 &
320 CUTOFF=7.00000 WCORR4=0.00000
325 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
327 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
329 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
331 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
335 if(UNRES_MD_FF STREQUAL "E0LL2Y")
337 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
338 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
340 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
341 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
343 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
344 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
346 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
347 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
349 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
350 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
352 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
353 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
355 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
356 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
358 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
359 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
361 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
362 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
364 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
365 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
368 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
369 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
371 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
372 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
374 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
375 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
377 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
378 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
380 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
381 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
382 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
385 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
386 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
387 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
390 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
391 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
392 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
397 #=========================================
398 # test_prota_E0LL2Y.sh
399 #=========================================
401 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
406 #-----------------------------------------------------------------------------
407 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
408 #-----------------------------------------------------------------------------
409 DD=${CMAKE_SOURCE_DIR}/PARAM
410 export BONDPAR=$DD/bond_AM1.parm
411 export THETPAR=$DD/theta_abinitio.parm
412 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
413 export TORPAR=$DD/torsion_631Gdp.parm
414 export TORDPAR=$DD/torsion_double_631Gdp.parm
415 export ELEPAR=$DD/electr_631Gdp.parm
416 export SIDEPAR=$DD/scinter_$POT.parm
417 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
418 export SCPPAR=$DD/scp.parm
419 export SCCORPAR=$DD/sccor_am1_pawel.dat
420 export THETPARPDB=$DD/thetaml.5parm
421 export ROTPARPDB=$DD/scgauss.parm
422 export PATTERN=$DD/patterns.cart
423 #-----------------------------------------------------------------------------
424 echo CTEST_FULL_OUTPUT
426 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
430 # File permissions workaround
432 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
433 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
434 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
437 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
438 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
439 MESSAGE (STATUS "LAM MPI library detected")
440 set (boot_lam "-boot")
450 set (mpiexec "mpirun")
453 set (mpiexec "mpiexec")
457 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
462 #-----------------------------------------------------------------------------
463 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
464 #-----------------------------------------------------------------------------
465 DD=${CMAKE_SOURCE_DIR}/PARAM
466 export BONDPAR=$DD/bond_AM1.parm
467 export THETPAR=$DD/theta_abinitio.parm
468 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
469 export TORPAR=$DD/torsion_631Gdp.parm
470 export TORDPAR=$DD/torsion_double_631Gdp.parm
471 export ELEPAR=$DD/electr_631Gdp.parm
472 export SIDEPAR=$DD/scinter_$POT.parm
473 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
474 export SCPPAR=$DD/scp.parm
475 export SCCORPAR=$DD/sccor_am1_pawel.dat
476 export THETPARPDB=$DD/thetaml.5parm
477 export ROTPARPDB=$DD/scgauss.parm
478 export PATTERN=$DD/patterns.cart
479 #-----------------------------------------------------------------------------
480 echo CTEST_FULL_OUTPUT
481 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
482 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
486 # File permissions workaround
488 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
489 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
490 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
494 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
500 if(NOT UNRES_WITH_MPI)
502 if(UNRES_MD_FF STREQUAL "GAB")
503 add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
504 endif(UNRES_MD_FF STREQUAL "GAB")
506 if(UNRES_MD_FF STREQUAL "E0LL2Y")
507 add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
508 add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
509 add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
510 add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
511 add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
512 add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
513 add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
514 add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
515 add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1ei0_min 1 )
516 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
518 else(NOT UNRES_WITH_MPI)
521 if(UNRES_MD_FF STREQUAL "GAB")
522 add_test(NAME UNRES_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
523 endif(UNRES_MD_FF STREQUAL "GAB")
525 if(UNRES_MD_FF STREQUAL "E0LL2Y")
526 add_test(NAME UNRES_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
527 add_test(NAME UNRES_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
528 add_test(NAME UNRES_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
529 add_test(NAME UNRES_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
530 add_test(NAME UNRES_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
531 add_test(NAME UNRES_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
532 add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
533 add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
534 add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
535 add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
536 add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
537 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
539 endif(NOT UNRES_WITH_MPI)