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
61 #================================================
62 # Set compiler flags for different sourcefiles
63 #================================================
64 if (Fortran_COMPILER_NAME STREQUAL "ifort")
65 set (CMAKE_Fortran_FLAGS_RELEASE " ")
66 set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g ")
67 set(FFLAGS0 "-fpp -c -O3 -ip " )
68 set(FFLAGS1 "-fpp -c -O " )
69 set(FFLAGS2 "-fpp -c -g -CA -CB ")
70 set(FFLAGS3 "-fpp -c -g -O0 " )
71 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
72 set(FFLAGS0 "-std=legacy -I. " )
73 set(FFLAGS1 "-std=legacy -g -I. " )
74 set(FFLAGS2 "-std=legacy -I. ")
75 set(FFLAGS3 "-std=legacy -I. " )
76 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
79 # Add MPI compiler flags
81 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
82 set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
83 set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
84 set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
87 set_property(SOURCE ${UNRES_MD_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
88 set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
89 set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
90 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
92 #=========================================
93 # Settings for GAB force field
94 #=========================================
95 if(UNRES_MD_FF STREQUAL "GAB" )
96 # set preprocesor flags
97 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")
99 #=========================================
100 # Settings for E0LL2Y force field
101 #=========================================
102 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
103 # set preprocesor flags
104 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
106 #=========================================
107 # Settings for 4P force field
108 #=========================================
109 elseif(UNRES_MD_FF STREQUAL "4P")
110 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
111 endif(UNRES_MD_FF STREQUAL "GAB")
113 #=========================================
114 # System specific flags
115 #=========================================
116 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
117 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
118 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
120 #=========================================
121 # Compiler specific flags
122 #=========================================
124 if (Fortran_COMPILER_NAME STREQUAL "ifort")
125 # Add ifort preprocessor flags
126 set(CPPFLAGS "${CPPFLAGS} -DPGI")
127 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
128 # Add new gfortran flags
129 set(CPPFLAGS "${CPPFLAGS} -DG77")
130 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
131 # Add old gfortran flags
132 set(CPPFLAGS "${CPPFLAGS} -DG77")
133 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
134 set(CPPFLAGS "${CPPFLAGS} -DPGI")
135 FILE(COPY ${CMAKE_SOURCE_DIR}/source/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
136 list(APPEND UNRES_MD_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
137 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
139 #=========================================
140 # Add MPI preprocessor flags
141 #=========================================
143 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
144 endif(UNRES_WITH_MPI)
146 #=========================================
147 # Add 64-bit specific preprocessor flags
148 #=========================================
149 if (architektura STREQUAL "64")
150 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
151 endif (architektura STREQUAL "64")
154 #========================================
155 # Setting binary name
156 #========================================
159 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
162 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
163 endif(UNRES_WITH_MPI)
165 #=========================================
166 # cinfo.f90 workaround for cmake
167 #=========================================
168 # get the current date
172 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90")
174 "! CMake generated file cinfo.f90
177 write(iout,*)'++++ Compile info ++++'
178 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
181 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
182 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
183 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
184 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
185 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
186 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
187 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
190 " write(iout,*)'++++ End of compile info ++++'
195 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 PROPERTY COMPILE_FLAGS "${FFLAGS} -I${CMAKE_CURRENT_SOURCE_DIR}")
197 #=========================================
198 # Set full unres MD sources
199 #=========================================
200 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC1} ${UNRES_MD_SRC2} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 )
201 set_property(SOURCE ${UNRES_MD_SRCS} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
203 #=========================================
205 #=========================================
206 add_executable(UNRES_BIN ${UNRES_MD_SRCS} )
207 set_target_properties(UNRES_BIN PROPERTIES OUTPUT_NAME ${UNRES_BIN})
208 set_property(TARGET UNRES_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
211 #=========================================
213 #=========================================
214 # link MPI library (libmpich.a)
217 target_link_libraries( UNRES_BIN ${MPI_Fortran_LIBRARIES} )
218 endif(UNRES_WITH_MPI)
220 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
221 target_link_libraries( UNRES_BIN xdrf )
223 #=========================================
225 #=========================================
226 install(TARGETS UNRES_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
228 #=========================================
230 #=========================================
232 #-- Copy all the data files from the test directory into the source directory
233 #SET(UNRES_TEST_FILES
237 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
238 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
239 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
240 # ADD_CUSTOM_COMMAND (
241 # TARGET ${UNRES_BIN}
243 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
245 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
247 #=========================================
248 # Generate data test files
249 #=========================================
251 #=========================================
253 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
257 #-----------------------------------------------------------------------------
258 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
259 #-----------------------------------------------------------------------------
260 DD=${CMAKE_SOURCE_DIR}/PARAM
261 export BONDPAR=$DD/bond.parm
262 export THETPAR=$DD/thetaml.5parm
263 export ROTPAR=$DD/scgauss.parm
264 export TORPAR=$DD/torsion_631Gdp.parm
265 export TORDPAR=$DD/torsion_double_631Gdp.parm
266 export ELEPAR=$DD/electr_631Gdp.parm
267 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
268 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
269 export SCPPAR=$DD/scp.parm
270 export SCCORPAR=$DD/sccor_pdb_shelly.dat
271 export PATTERN=$DD/patterns.cart
272 #-----------------------------------------------------------------------------
277 # File permissions workaround
279 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
280 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
281 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
286 #=========================================
288 #=========================================
290 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
292 SEED=-1111333 MD ONE_LETTER rescale_mode=2
293 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
294 reset_moment=1000 reset_vel=1000
295 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
296 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
297 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
298 WVDWPP=0.11371 WHPB=1.00000 &
299 CUTOFF=7.00000 WCORR4=0.00000
304 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
306 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
308 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
310 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
314 if(UNRES_MD_FF STREQUAL "E0LL2Y")
316 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
317 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
319 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
320 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
322 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
323 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
325 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
326 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
328 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
329 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
331 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
332 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
334 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
335 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
337 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
338 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
340 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
341 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
343 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
344 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
347 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
348 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
350 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
351 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
353 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
354 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
356 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
357 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
359 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
360 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
361 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
364 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
365 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
366 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
369 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
370 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
371 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
374 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
375 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
377 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
378 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
381 #=========================================
382 # test_prota_E0LL2Y.sh
383 #=========================================
385 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
390 #-----------------------------------------------------------------------------
391 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
392 #-----------------------------------------------------------------------------
393 DD=${CMAKE_SOURCE_DIR}/PARAM
394 export BONDPAR=$DD/bond_AM1_ext.parm
395 export THETPAR=$DD/theta_abinitio_old_ext.parm
396 export THETPARPDB=$DD/thetaml_ext.5parm
397 export ROTPARPDB=$DD/scgauss_ext.parm
398 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
399 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
400 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
401 export ELEPAR=$DD/electr_631Gdp_ext.parm
402 export SIDEPAR=$DD/scinter_GB_ext.parm
403 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
404 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
405 export SCPPAR=$DD/scp_ext.parm
406 export PATTERN=$DD/patterns.cart
407 #-----------------------------------------------------------------------------
408 echo CTEST_FULL_OUTPUT
410 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
414 # File permissions workaround
416 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
417 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
418 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
421 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
422 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
423 MESSAGE (STATUS "LAM MPI library detected")
424 set (boot_lam "-boot")
434 set (mpiexec "mpirun")
437 set (mpiexec "mpiexec")
441 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
446 #-----------------------------------------------------------------------------
447 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
448 #-----------------------------------------------------------------------------
449 DD=${CMAKE_SOURCE_DIR}/PARAM
450 export BONDPAR=$DD/bond_AM1_ext.parm
451 export THETPAR=$DD/theta_abinitio_old_ext.parm
452 export THETPARPDB=$DD/thetaml_ext.5parm
453 export ROTPARPDB=$DD/scgauss_ext.parm
454 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
455 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
456 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
457 export ELEPAR=$DD/electr_631Gdp_ext.parm
458 export SIDEPAR=$DD/scinter_GB_ext.parm
459 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
460 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
461 export SCPPAR=$DD/scp_ext.parm
462 export PATTERN=$DD/patterns.cart
463 #-----------------------------------------------------------------------------
464 echo CTEST_FULL_OUTPUT
465 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
466 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
470 # File permissions workaround
472 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
473 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
474 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
478 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
484 if(NOT UNRES_WITH_MPI)
486 if(UNRES_MD_FF STREQUAL "GAB")
487 add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
488 endif(UNRES_MD_FF STREQUAL "GAB")
490 if(UNRES_MD_FF STREQUAL "E0LL2Y")
491 add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
492 add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
493 add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
494 add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
495 add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
496 add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
497 add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
498 add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
499 add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1ei0_min 1 )
500 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
502 else(NOT UNRES_WITH_MPI)
505 if(UNRES_MD_FF STREQUAL "GAB")
506 add_test(NAME UNRES_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
507 endif(UNRES_MD_FF STREQUAL "GAB")
509 if(UNRES_MD_FF STREQUAL "E0LL2Y")
510 add_test(NAME UNRES_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
511 add_test(NAME UNRES_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
512 add_test(NAME UNRES_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
513 add_test(NAME UNRES_CHECKGRAD1_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 1 1 )
514 add_test(NAME UNRES_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
515 add_test(NAME UNRES_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
516 add_test(NAME UNRES_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
517 add_test(NAME UNRES_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
518 add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
519 add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
520 add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
521 add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
522 add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
523 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
525 endif(NOT UNRES_WITH_MPI)