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 ${UNRES_MD_SRC0}
49 fdisy.F90 fdiag.F90 machpd.F90
68 #================================================
69 # Set compiler flags for different sourcefiles
70 #================================================
71 if (Fortran_COMPILER_NAME STREQUAL "ifort")
72 set (CMAKE_Fortran_FLAGS_RELEASE " ")
73 set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g -traceback")
74 # set(FFLAGS0 "-fpp -c -CB -g -ip " )
75 set(FFLAGS0 "-CB -g -ip -fpp -heap-arrays -mcmodel=large" )
76 # set(FFLAGS0 "-O0 -CB -CA -g" )
77 set(FFLAGS1 "-fpp -c -O " )
78 set(FFLAGS2 "-fpp -c -g -CA -CB ")
79 set(FFLAGS3 "-fpp -c -g -O0 " )
80 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
81 set(FFLAGS0 "-std=legacy -I. " )
82 set(FFLAGS1 "-std=legacy -g -I. " )
83 set(FFLAGS2 "-std=legacy -I. ")
84 set(FFLAGS3 "-std=legacy -I. " )
85 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
88 # Add MPI compiler flags
90 set(FFLAGS0 "${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} -DFIVEDIAG ")
128 set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG -DSC_END")
130 # set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG ")
133 #=========================================
134 # System specific flags
135 #=========================================
136 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
137 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
138 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
140 #=========================================
141 # Compiler specific flags
142 #=========================================
144 if (Fortran_COMPILER_NAME STREQUAL "ifort")
145 # Add ifort preprocessor flags
146 set(CPPFLAGS "${CPPFLAGS} -DPGI")
147 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
148 # Add new gfortran flags
149 set(CPPFLAGS "${CPPFLAGS} -DG77")
150 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
151 # Add old gfortran flags
152 set(CPPFLAGS "${CPPFLAGS} -DG77")
153 elseif (Fortran_COMPILER_NAME STREQUAL "pgF90")
154 set(CPPFLAGS "${CPPFLAGS} -DPGI")
155 FILE(COPY ${CMAKE_SOURCE_DIR}/source/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
156 list(APPEND UNRES_MD_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
157 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
159 #=========================================
160 # Add MPI preprocessor flags
161 #=========================================
163 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
164 endif(UNRES_WITH_MPI)
166 #=========================================
167 # Add 64-bit specific preprocessor flags
168 #=========================================
169 if (architektura STREQUAL "64")
170 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
171 endif (architektura STREQUAL "64")
174 #========================================
175 # Setting binary name
176 #========================================
180 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_NEWGRAD.exe")
182 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
187 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}_NEWGRAD.exe")
189 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
191 endif(UNRES_WITH_MPI)
193 #=========================================
194 # cinfo.F90 workaround for cmake
195 #=========================================
196 # get the current date
200 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90")
202 "! CMake generated file cinfo.F90
205 write(iout,*)'++++ Compile info ++++'
206 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
209 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
210 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
211 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
212 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
213 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
214 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
215 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
218 " write(iout,*)'++++ End of compile info ++++'
223 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 PROPERTY COMPILE_FLAGS "${FFLAGS} -I${CMAKE_CURRENT_SOURCE_DIR}")
225 #=========================================
226 # Set full unres MD sources
227 #=========================================
228 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC1} ${UNRES_MD_SRC2} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 )
229 set_property(SOURCE ${UNRES_MD_SRCS} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
231 #=========================================
233 #=========================================
234 add_executable(UNRES_BIN ${UNRES_MD_SRCS} )
235 set_target_properties(UNRES_BIN PROPERTIES OUTPUT_NAME ${UNRES_BIN})
236 set_property(TARGET UNRES_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
239 #=========================================
241 #=========================================
242 # link MPI library (libmpich.a)
245 target_link_libraries( UNRES_BIN ${MPI_Fortran_LIBRARIES} )
246 endif(UNRES_WITH_MPI)
248 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
249 target_link_libraries( UNRES_BIN xdrf )
251 #=========================================
253 #=========================================
254 install(TARGETS UNRES_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
256 #=========================================
258 #=========================================
260 #-- Copy all the data files from the test directory into the source directory
261 #SET(UNRES_TEST_FILES
265 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
266 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
267 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
268 # ADD_CUSTOM_COMMAND (
269 # TARGET ${UNRES_BIN}
271 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
273 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
275 #=========================================
276 # Generate data test files
277 #=========================================
279 #=========================================
281 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
285 #-----------------------------------------------------------------------------
286 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
287 #-----------------------------------------------------------------------------
288 DD=${CMAKE_SOURCE_DIR}/PARAM
289 export BONDPAR=$DD/bond.parm
290 export THETPAR=$DD/thetaml.5parm
291 export ROTPAR=$DD/scgauss.parm
292 export TORPAR=$DD/torsion_631Gdp.parm
293 export TORDPAR=$DD/torsion_double_631Gdp.parm
294 export ELEPAR=$DD/electr_631Gdp.parm
295 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
296 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
297 export SCPPAR=$DD/scp.parm
298 export SCCORPAR=$DD/sccor_pdb_shelly.dat
299 export PATTERN=$DD/patterns.cart
300 #-----------------------------------------------------------------------------
305 # File permissions workaround
307 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
308 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
309 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
314 #=========================================
316 #=========================================
318 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
320 SEED=-1111333 MD ONE_LETTER rescale_mode=2
321 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
322 reset_moment=1000 reset_vel=1000
323 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
324 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
325 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
326 WVDWPP=0.11371 WHPB=1.00000 &
327 CUTOFF=7.00000 WCORR4=0.00000
332 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
334 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
336 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
338 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
342 if(UNRES_MD_FF STREQUAL "E0LL2Y")
344 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
345 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
347 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
348 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
350 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
351 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
353 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
354 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
356 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
357 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
359 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
360 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
362 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
363 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
365 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
366 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
368 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
369 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
371 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
372 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
375 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
376 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
378 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
379 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
381 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
382 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
384 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
385 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
387 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
388 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
389 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
392 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
393 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
394 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
397 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
398 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
399 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
404 #=========================================
405 # test_prota_E0LL2Y.sh
406 #=========================================
408 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
413 #-----------------------------------------------------------------------------
414 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
415 #-----------------------------------------------------------------------------
416 DD=${CMAKE_SOURCE_DIR}/PARAM
417 export BONDPAR=$DD/bond_AM1.parm
418 export THETPAR=$DD/theta_abinitio.parm
419 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
420 export TORPAR=$DD/torsion_631Gdp.parm
421 export TORDPAR=$DD/torsion_double_631Gdp.parm
422 export ELEPAR=$DD/electr_631Gdp.parm
423 export SIDEPAR=$DD/scinter_$POT.parm
424 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
425 export SCPPAR=$DD/scp.parm
426 export SCCORPAR=$DD/sccor_am1_pawel.dat
427 export THETPARPDB=$DD/thetaml.5parm
428 export ROTPARPDB=$DD/scgauss.parm
429 export PATTERN=$DD/patterns.cart
430 #-----------------------------------------------------------------------------
431 echo CTEST_FULL_OUTPUT
433 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
437 # File permissions workaround
439 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
440 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
441 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
444 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
445 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
446 MESSAGE (STATUS "LAM MPI library detected")
447 set (boot_lam "-boot")
457 set (mpiexec "mpirun")
460 set (mpiexec "mpiexec")
464 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
469 #-----------------------------------------------------------------------------
470 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
471 #-----------------------------------------------------------------------------
472 DD=${CMAKE_SOURCE_DIR}/PARAM
473 export BONDPAR=$DD/bond_AM1.parm
474 export THETPAR=$DD/theta_abinitio.parm
475 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
476 export TORPAR=$DD/torsion_631Gdp.parm
477 export TORDPAR=$DD/torsion_double_631Gdp.parm
478 export ELEPAR=$DD/electr_631Gdp.parm
479 export SIDEPAR=$DD/scinter_$POT.parm
480 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
481 export SCPPAR=$DD/scp.parm
482 export SCCORPAR=$DD/sccor_am1_pawel.dat
483 export THETPARPDB=$DD/thetaml.5parm
484 export ROTPARPDB=$DD/scgauss.parm
485 export PATTERN=$DD/patterns.cart
486 #-----------------------------------------------------------------------------
487 echo CTEST_FULL_OUTPUT
488 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
489 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
493 # File permissions workaround
495 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
496 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
497 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
501 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
507 if(NOT UNRES_WITH_MPI)
509 if(UNRES_MD_FF STREQUAL "GAB")
510 add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
511 add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
512 endif(UNRES_MD_FF STREQUAL "GAB")
514 if(UNRES_MD_FF STREQUAL "E0LL2Y")
515 add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
516 add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
517 add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
518 add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
519 add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
520 add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
521 add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
522 add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
523 add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1ei0_min 1 )
524 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
526 else(NOT UNRES_WITH_MPI)
529 if(UNRES_MD_FF STREQUAL "GAB")
530 add_test(NAME UNRES_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
531 add_test(NAME UNRES_M_CHECKGRAD1_homology COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 )
532 endif(UNRES_MD_FF STREQUAL "GAB")
534 if(UNRES_MD_FF STREQUAL "E0LL2Y")
535 add_test(NAME UNRES_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
536 add_test(NAME UNRES_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
537 add_test(NAME UNRES_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
538 add_test(NAME UNRES_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
539 add_test(NAME UNRES_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
540 add_test(NAME UNRES_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
541 add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
542 add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
543 add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
544 add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
545 add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
546 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
548 endif(NOT UNRES_WITH_MPI)