From e37f70b1095e1599ae2765a45a8955e7b43ac267 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Sat, 4 Mar 2017 02:37:54 +0100 Subject: [PATCH] ctest ene multichain --- ctest/prota_ENE_m.inp | 11 +++++++++++ source/unres/src_MD-M/CMakeLists.txt | 8 ++++---- 2 files changed, 15 insertions(+), 4 deletions(-) create mode 100644 ctest/prota_ENE_m.inp diff --git a/ctest/prota_ENE_m.inp b/ctest/prota_ENE_m.inp new file mode 100644 index 0000000..9d115fc --- /dev/null +++ b/ctest/prota_ENE_m.inp @@ -0,0 +1,11 @@ +Test energii - 1bdd - pdbstart unres_pdb +SEED=-3059743 energy pdbstart pdbref refstr rescale_mode=2 unres_pdb energy_dec& +r_cut=100. BOXX=1000. BOXY=1000. BOXZ=1000. +WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 & +WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 & +WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 & +CUTOFF=7.00000 WCORR4=0.00000 +prota_unres.pdb + 0 + 0 diff --git a/source/unres/src_MD-M/CMakeLists.txt b/source/unres/src_MD-M/CMakeLists.txt index 9eab45b..fabee5f 100644 --- a/source/unres/src_MD-M/CMakeLists.txt +++ b/source/unres/src_MD-M/CMakeLists.txt @@ -408,7 +408,7 @@ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) -FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE_m.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp @@ -600,7 +600,7 @@ if(NOT UNRES_WITH_MPI) endif(UNRES_MD_FF STREQUAL "GAB") if(UNRES_MD_FF STREQUAL "E0LL2Y") - add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 ) + add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 ) add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 ) add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 ) add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 ) @@ -627,8 +627,8 @@ else(NOT UNRES_WITH_MPI) if(UNRES_MD_FF STREQUAL "E0LL2Y") # no NH in src_MD-M code - add_test(NAME UNRES_M_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 ) - add_test(NAME UNRES_M_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 ) + add_test(NAME UNRES_M_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 2 ) + add_test(NAME UNRES_M_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 ) add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 ) add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 ) add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 ) -- 1.7.9.5