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 ${UNRES_MD_SRC0}
49 fdisy.F90 fdiag.F90 machpd.F90
68 #================================================
69 # Set compiler flags for different sourcefiles
70 #================================================
71 if (Fortran_COMPILER_NAME STREQUAL "ifort")
72 set (CMAKE_Fortran_FLAGS_RELEASE " ")
73 set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g -traceback")
74 # set(FFLAGS0 "-fpp -c -CB -g -ip " )
75 set(FFLAGS0 "-O3 -ip -fpp -heap-arrays -mcmodel=medium" )
76 # set(FFLAGS0 "-O0 -CB -CA -g" )
77 set(FFLAGS1 "-fpp -c -O " )
78 set(FFLAGS2 "-fpp -c -g -CA -CB ")
79 set(FFLAGS3 "-fpp -c -g -O0 " )
80 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
81 set(FFLAGS0 "-std=legacy -I. " )
82 set(FFLAGS1 "-std=legacy -g -I. " )
83 set(FFLAGS2 "-std=legacy -I. ")
84 set(FFLAGS3 "-std=legacy -I. " )
85 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
88 # Add MPI compiler flags
90 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
91 set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
92 set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
93 set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
96 set_property(SOURCE ${UNRES_MD_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
97 set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
98 set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
99 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
101 #=========================================
102 # Settings for GAB force field
103 #=========================================
104 if(UNRES_MD_FF STREQUAL "GAB" )
105 # set preprocesor flags
106 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")
108 #=========================================
109 # Settings for E0LL2Y force field
110 #=========================================
111 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
112 # set preprocesor flags
113 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
114 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
115 # set preprocesor flags
116 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
119 #=========================================
120 # Settings for 4P force field
121 #=========================================
122 elseif(UNRES_MD_FF STREQUAL "4P")
123 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
124 endif(UNRES_MD_FF STREQUAL "GAB")
127 set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG ")
131 #=========================================
132 # System specific flags
133 #=========================================
134 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
135 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
136 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
138 #=========================================
139 # Compiler specific flags
140 #=========================================
142 if (Fortran_COMPILER_NAME STREQUAL "ifort")
143 # Add ifort preprocessor flags
144 set(CPPFLAGS "${CPPFLAGS} -DPGI")
145 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
146 # Add new gfortran flags
147 set(CPPFLAGS "${CPPFLAGS} -DG77")
148 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
149 # Add old gfortran flags
150 set(CPPFLAGS "${CPPFLAGS} -DG77")
151 elseif (Fortran_COMPILER_NAME STREQUAL "pgF90")
152 set(CPPFLAGS "${CPPFLAGS} -DPGI")
153 FILE(COPY ${CMAKE_SOURCE_DIR}/source/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
154 list(APPEND UNRES_MD_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
155 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
157 #=========================================
158 # Add MPI preprocessor flags
159 #=========================================
161 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
162 endif(UNRES_WITH_MPI)
164 #=========================================
165 # Add 64-bit specific preprocessor flags
166 #=========================================
167 if (architektura STREQUAL "64")
168 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
169 endif (architektura STREQUAL "64")
172 #========================================
173 # Setting binary name
174 #========================================
178 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_NEWGRAD.exe")
180 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
185 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}_NEWGRAD.exe")
187 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
189 endif(UNRES_WITH_MPI)
191 #=========================================
192 # cinfo.F90 workaround for cmake
193 #=========================================
194 # get the current date
198 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90")
200 "! CMake generated file cinfo.F90
203 write(iout,*)'++++ Compile info ++++'
204 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
207 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
208 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
209 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
210 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
211 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
212 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
213 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
216 " write(iout,*)'++++ End of compile info ++++'
221 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 PROPERTY COMPILE_FLAGS "${FFLAGS} -I${CMAKE_CURRENT_SOURCE_DIR}")
223 #=========================================
224 # Set full unres MD sources
225 #=========================================
226 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC1} ${UNRES_MD_SRC2} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 )
227 set_property(SOURCE ${UNRES_MD_SRCS} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
229 #=========================================
231 #=========================================
232 add_executable(UNRES_BIN ${UNRES_MD_SRCS} )
233 set_target_properties(UNRES_BIN PROPERTIES OUTPUT_NAME ${UNRES_BIN})
234 set_property(TARGET UNRES_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
237 #=========================================
239 #=========================================
240 # link MPI library (libmpich.a)
243 target_link_libraries( UNRES_BIN ${MPI_Fortran_LIBRARIES} )
244 endif(UNRES_WITH_MPI)
246 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
247 target_link_libraries( UNRES_BIN xdrf )
249 #=========================================
251 #=========================================
252 install(TARGETS UNRES_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
254 #=========================================
256 #=========================================
258 #-- Copy all the data files from the test directory into the source directory
259 #SET(UNRES_TEST_FILES
263 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
264 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
265 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
266 # ADD_CUSTOM_COMMAND (
267 # TARGET ${UNRES_BIN}
269 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
271 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
273 #=========================================
274 # Generate data test files
275 #=========================================
277 #=========================================
279 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
283 #-----------------------------------------------------------------------------
284 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
285 #-----------------------------------------------------------------------------
286 DD=${CMAKE_SOURCE_DIR}/PARAM
287 export BONDPAR=$DD/bond.parm
288 export THETPAR=$DD/thetaml.5parm
289 export ROTPAR=$DD/scgauss.parm
290 export TORPAR=$DD/torsion_631Gdp.parm
291 export TORDPAR=$DD/torsion_double_631Gdp.parm
292 export ELEPAR=$DD/electr_631Gdp.parm
293 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
294 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
295 export SCPPAR=$DD/scp.parm
296 export SCCORPAR=$DD/sccor_pdb_shelly.dat
297 export PATTERN=$DD/patterns.cart
298 #-----------------------------------------------------------------------------
303 # File permissions workaround
305 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
306 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
307 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
312 #=========================================
314 #=========================================
316 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
318 SEED=-1111333 MD ONE_LETTER rescale_mode=2
319 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
320 reset_moment=1000 reset_vel=1000
321 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
322 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
323 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
324 WVDWPP=0.11371 WHPB=1.00000 &
325 CUTOFF=7.00000 WCORR4=0.00000
330 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
332 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
334 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
336 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
340 if(UNRES_MD_FF STREQUAL "E0LL2Y")
342 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
343 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
345 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
346 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
348 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
349 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
351 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
352 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
354 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
355 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
357 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
358 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
360 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
361 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
363 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
364 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
366 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
367 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
369 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
370 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
373 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
374 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
376 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
377 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
379 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
380 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
382 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
383 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
385 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
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_fit_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
395 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
396 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
397 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
402 #=========================================
403 # test_prota_E0LL2Y.sh
404 #=========================================
406 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
411 #-----------------------------------------------------------------------------
412 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
413 #-----------------------------------------------------------------------------
414 DD=${CMAKE_SOURCE_DIR}/PARAM
415 export BONDPAR=$DD/bond_AM1.parm
416 export THETPAR=$DD/theta_abinitio.parm
417 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
418 export TORPAR=$DD/torsion_631Gdp.parm
419 export TORDPAR=$DD/torsion_double_631Gdp.parm
420 export ELEPAR=$DD/electr_631Gdp.parm
421 export SIDEPAR=$DD/scinter_$POT.parm
422 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
423 export SCPPAR=$DD/scp.parm
424 export SCCORPAR=$DD/sccor_am1_pawel.dat
425 export THETPARPDB=$DD/thetaml.5parm
426 export ROTPARPDB=$DD/scgauss.parm
427 export PATTERN=$DD/patterns.cart
428 #-----------------------------------------------------------------------------
429 echo CTEST_FULL_OUTPUT
431 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
435 # File permissions workaround
437 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
438 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
439 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
442 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
443 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
444 MESSAGE (STATUS "LAM MPI library detected")
445 set (boot_lam "-boot")
455 set (mpiexec "mpirun")
458 set (mpiexec "mpiexec")
462 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
467 #-----------------------------------------------------------------------------
468 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
469 #-----------------------------------------------------------------------------
470 DD=${CMAKE_SOURCE_DIR}/PARAM
471 export BONDPAR=$DD/bond_AM1.parm
472 export THETPAR=$DD/theta_abinitio.parm
473 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
474 export TORPAR=$DD/torsion_631Gdp.parm
475 export TORDPAR=$DD/torsion_double_631Gdp.parm
476 export ELEPAR=$DD/electr_631Gdp.parm
477 export SIDEPAR=$DD/scinter_$POT.parm
478 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
479 export SCPPAR=$DD/scp.parm
480 export SCCORPAR=$DD/sccor_am1_pawel.dat
481 export THETPARPDB=$DD/thetaml.5parm
482 export ROTPARPDB=$DD/scgauss.parm
483 export PATTERN=$DD/patterns.cart
484 #-----------------------------------------------------------------------------
485 echo CTEST_FULL_OUTPUT
486 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
487 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
491 # File permissions workaround
493 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
494 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
495 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
499 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
505 if(NOT UNRES_WITH_MPI)
507 if(UNRES_MD_FF STREQUAL "GAB")
508 add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
509 endif(UNRES_MD_FF STREQUAL "GAB")
511 if(UNRES_MD_FF STREQUAL "E0LL2Y")
512 add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
513 add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
514 add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
515 add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
516 add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
517 add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
518 add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
519 add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
520 add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1ei0_min 1 )
521 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
523 else(NOT UNRES_WITH_MPI)
526 if(UNRES_MD_FF STREQUAL "GAB")
527 add_test(NAME UNRES_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
528 endif(UNRES_MD_FF STREQUAL "GAB")
530 if(UNRES_MD_FF STREQUAL "E0LL2Y")
531 add_test(NAME UNRES_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
532 add_test(NAME UNRES_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
533 add_test(NAME UNRES_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
534 add_test(NAME UNRES_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
535 add_test(NAME UNRES_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
536 add_test(NAME UNRES_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
537 add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
538 add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
539 add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
540 add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
541 add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
542 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
544 endif(NOT UNRES_WITH_MPI)