From 373aa6f0a2f16a8dda57c0c8a42259d57303f6f9 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Mon, 8 Jun 2020 01:05:42 +0200 Subject: [PATCH] ctest checkgrad_dfa fgproc=2 --- ctest/dfa_newcorr/checkgrad_dfa.inp | 2 +- source/unres/src-HCD-5D/CMakeLists.txt | 1 + 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/ctest/dfa_newcorr/checkgrad_dfa.inp b/ctest/dfa_newcorr/checkgrad_dfa.inp index d643f08..6995c16 100644 --- a/ctest/dfa_newcorr/checkgrad_dfa.inp +++ b/ctest/dfa_newcorr/checkgrad_dfa.inp @@ -5,7 +5,7 @@ WSC=0.81230 WSCP=1.20420 WELEC=0.87690 WBOND=1.00000 WANG=1.97730 & WSCLOC=0.063657 WTOR=1.41540 WTORD=0.00000 WCORRH=0.00000 WCORR5=0.00000 & WCORR6=0.00000 WEL_LOC=0.036638 WTURN3=1.45110 WTURN4=0.00000 WTURN6=0.00000 & WSCCOR=0.00000 WVDWPP=0.33393 WHPB=1.00000 WSCP14=0.00000 & -WDFAD=1.5 WDFAT=0.75 WDFAN=1.4 WDFAB=1.0 & +WDFAD=1.5 WDFAT=0.75 WDFAN=1.4 WDFAB=0.0 & CUTOFF=7.00000 WCORR4=0.00000 ./model01.pdb 0 diff --git a/source/unres/src-HCD-5D/CMakeLists.txt b/source/unres/src-HCD-5D/CMakeLists.txt index ccc6e3a..1cbe55b 100644 --- a/source/unres/src-HCD-5D/CMakeLists.txt +++ b/source/unres/src-HCD-5D/CMakeLists.txt @@ -1212,6 +1212,7 @@ else(NOT UNRES_WITH_MPI) DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE ) add_test(NAME UNRES_CHECKGRAD1_dfa COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa) + add_test(NAME UNRES_CHECKGRAD2_dfa COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa) add_test(NAME UNRES_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/test_mpi_E0LL2Y.sh remd_dfa 1 8 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa ) endif() -- 1.7.9.5