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 ${UNRES_MD_SRC0}
49 fdisy.F90 fdiag.f90 machpd.f90
68 #================================================
69 # Set compiler flags for different sourcefiles
70 #================================================
71 if (Fortran_COMPILER_NAME STREQUAL "ifort")
72 set (CMAKE_Fortran_FLAGS_RELEASE " ")
73 set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g ")
74 # set(FFLAGS0 "-fpp -c -O3 -ip " )
75 set(FFLAGS0 "-O3 -ip -fpp -heap-arrays" )
76 # set(FFLAGS0 "-O0 -CB -CA -g" )
77 set(FFLAGS1 "-fpp -c -O " )
78 set(FFLAGS2 "-fpp -c -g -CA -CB ")
79 set(FFLAGS3 "-fpp -c -g -O0 " )
80 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
81 set(FFLAGS0 "-std=legacy -I. " )
82 set(FFLAGS1 "-std=legacy -g -I. " )
83 set(FFLAGS2 "-std=legacy -I. ")
84 set(FFLAGS3 "-std=legacy -I. " )
85 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
88 # Add MPI compiler flags
90 set(FFLAGS0 "${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 ${FFLAGS3} )
101 #=========================================
102 # Settings for GAB force field
103 #=========================================
104 if(UNRES_MD_FF STREQUAL "GAB" )
105 # set preprocesor flags
106 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")
108 #=========================================
109 # Settings for E0LL2Y force field
110 #=========================================
111 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
112 # set preprocesor flags
113 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
115 #=========================================
116 # Settings for 4P force field
117 #=========================================
118 elseif(UNRES_MD_FF STREQUAL "4P")
119 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
120 endif(UNRES_MD_FF STREQUAL "GAB")
123 set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG ")
127 #=========================================
128 # System specific flags
129 #=========================================
130 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
131 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
132 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
134 #=========================================
135 # Compiler specific flags
136 #=========================================
138 if (Fortran_COMPILER_NAME STREQUAL "ifort")
139 # Add ifort preprocessor flags
140 set(CPPFLAGS "${CPPFLAGS} -DPGI")
141 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
142 # Add new gfortran flags
143 set(CPPFLAGS "${CPPFLAGS} -DG77")
144 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
145 # Add old gfortran flags
146 set(CPPFLAGS "${CPPFLAGS} -DG77")
147 elseif (Fortran_COMPILER_NAME STREQUAL "pgF90")
148 set(CPPFLAGS "${CPPFLAGS} -DPGI")
149 FILE(COPY ${CMAKE_SOURCE_DIR}/source/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
150 list(APPEND UNRES_MD_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
151 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
153 #=========================================
154 # Add MPI preprocessor flags
155 #=========================================
157 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
158 endif(UNRES_WITH_MPI)
160 #=========================================
161 # Add 64-bit specific preprocessor flags
162 #=========================================
163 if (architektura STREQUAL "64")
164 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
165 endif (architektura STREQUAL "64")
168 #========================================
169 # Setting binary name
170 #========================================
174 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_NEWGRAD.exe")
176 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
181 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}_NEWGRAD.exe")
183 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
185 endif(UNRES_WITH_MPI)
187 #=========================================
188 # cinfo.F90 workaround for cmake
189 #=========================================
190 # get the current date
194 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90")
196 "! CMake generated file cinfo.F90
199 write(iout,*)'++++ Compile info ++++'
200 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
203 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
204 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
205 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
206 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
207 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
208 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
209 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
212 " write(iout,*)'++++ End of compile info ++++'
217 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 PROPERTY COMPILE_FLAGS "${FFLAGS} -I${CMAKE_CURRENT_SOURCE_DIR}")
219 #=========================================
220 # Set full unres MD sources
221 #=========================================
222 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC1} ${UNRES_MD_SRC2} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 )
223 set_property(SOURCE ${UNRES_MD_SRCS} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
225 #=========================================
227 #=========================================
228 add_executable(UNRES_BIN ${UNRES_MD_SRCS} )
229 set_target_properties(UNRES_BIN PROPERTIES OUTPUT_NAME ${UNRES_BIN})
230 set_property(TARGET UNRES_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
233 #=========================================
235 #=========================================
236 # link MPI library (libmpich.a)
239 target_link_libraries( UNRES_BIN ${MPI_Fortran_LIBRARIES} )
240 endif(UNRES_WITH_MPI)
242 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
243 target_link_libraries( UNRES_BIN xdrf )
245 #=========================================
247 #=========================================
248 install(TARGETS UNRES_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
250 #=========================================
252 #=========================================
254 #-- Copy all the data files from the test directory into the source directory
255 #SET(UNRES_TEST_FILES
259 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
260 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
261 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
262 # ADD_CUSTOM_COMMAND (
263 # TARGET ${UNRES_BIN}
265 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
267 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
269 #=========================================
270 # Generate data test files
271 #=========================================
273 #=========================================
275 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
279 #-----------------------------------------------------------------------------
280 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
281 #-----------------------------------------------------------------------------
282 DD=${CMAKE_SOURCE_DIR}/PARAM
283 export BONDPAR=$DD/bond.parm
284 export THETPAR=$DD/thetaml.5parm
285 export ROTPAR=$DD/scgauss.parm
286 export TORPAR=$DD/torsion_631Gdp.parm
287 export TORDPAR=$DD/torsion_double_631Gdp.parm
288 export ELEPAR=$DD/electr_631Gdp.parm
289 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
290 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
291 export SCPPAR=$DD/scp.parm
292 export SCCORPAR=$DD/sccor_pdb_shelly.dat
293 export PATTERN=$DD/patterns.cart
294 #-----------------------------------------------------------------------------
299 # File permissions workaround
301 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
302 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
303 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
308 #=========================================
310 #=========================================
312 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
314 SEED=-1111333 MD ONE_LETTER rescale_mode=2
315 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
316 reset_moment=1000 reset_vel=1000
317 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
318 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
319 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
320 WVDWPP=0.11371 WHPB=1.00000 &
321 CUTOFF=7.00000 WCORR4=0.00000
326 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
328 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
330 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
332 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
336 if(UNRES_MD_FF STREQUAL "E0LL2Y")
338 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
339 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
341 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
342 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
344 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
345 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
347 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
348 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
350 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
351 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
353 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
354 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
356 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
357 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
359 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
360 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
362 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
363 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
365 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
366 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
369 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
370 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
372 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
373 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
375 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
376 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
378 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
379 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
381 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
382 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
383 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
386 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
387 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
388 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
391 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
392 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
393 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
398 #=========================================
399 # test_prota_E0LL2Y.sh
400 #=========================================
402 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
407 #-----------------------------------------------------------------------------
408 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
409 #-----------------------------------------------------------------------------
410 DD=${CMAKE_SOURCE_DIR}/PARAM
411 export BONDPAR=$DD/bond_AM1.parm
412 export THETPAR=$DD/theta_abinitio.parm
413 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
414 export TORPAR=$DD/torsion_631Gdp.parm
415 export TORDPAR=$DD/torsion_double_631Gdp.parm
416 export ELEPAR=$DD/electr_631Gdp.parm
417 export SIDEPAR=$DD/scinter_$POT.parm
418 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
419 export SCPPAR=$DD/scp.parm
420 export SCCORPAR=$DD/sccor_am1_pawel.dat
421 export THETPARPDB=$DD/thetaml.5parm
422 export ROTPARPDB=$DD/scgauss.parm
423 export PATTERN=$DD/patterns.cart
424 #-----------------------------------------------------------------------------
425 echo CTEST_FULL_OUTPUT
427 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
431 # File permissions workaround
433 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
434 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
435 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
438 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
439 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
440 MESSAGE (STATUS "LAM MPI library detected")
441 set (boot_lam "-boot")
451 set (mpiexec "mpirun")
454 set (mpiexec "mpiexec")
458 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
463 #-----------------------------------------------------------------------------
464 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
465 #-----------------------------------------------------------------------------
466 DD=${CMAKE_SOURCE_DIR}/PARAM
467 export BONDPAR=$DD/bond_AM1.parm
468 export THETPAR=$DD/theta_abinitio.parm
469 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
470 export TORPAR=$DD/torsion_631Gdp.parm
471 export TORDPAR=$DD/torsion_double_631Gdp.parm
472 export ELEPAR=$DD/electr_631Gdp.parm
473 export SIDEPAR=$DD/scinter_$POT.parm
474 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
475 export SCPPAR=$DD/scp.parm
476 export SCCORPAR=$DD/sccor_am1_pawel.dat
477 export THETPARPDB=$DD/thetaml.5parm
478 export ROTPARPDB=$DD/scgauss.parm
479 export PATTERN=$DD/patterns.cart
480 #-----------------------------------------------------------------------------
481 echo CTEST_FULL_OUTPUT
482 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
483 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
487 # File permissions workaround
489 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
490 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
491 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
495 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
501 if(NOT UNRES_WITH_MPI)
503 if(UNRES_MD_FF STREQUAL "GAB")
504 add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
505 endif(UNRES_MD_FF STREQUAL "GAB")
507 if(UNRES_MD_FF STREQUAL "E0LL2Y")
508 add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
509 add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
510 add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
511 add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
512 add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
513 add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
514 add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
515 add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
516 add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1ei0_min 1 )
517 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
519 else(NOT UNRES_WITH_MPI)
522 if(UNRES_MD_FF STREQUAL "GAB")
523 add_test(NAME UNRES_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
524 endif(UNRES_MD_FF STREQUAL "GAB")
526 if(UNRES_MD_FF STREQUAL "E0LL2Y")
527 add_test(NAME UNRES_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
528 add_test(NAME UNRES_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
529 add_test(NAME UNRES_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
530 add_test(NAME UNRES_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
531 add_test(NAME UNRES_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
532 add_test(NAME UNRES_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
533 add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
534 add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
535 add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
536 add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
537 add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
538 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
540 endif(NOT UNRES_WITH_MPI)