ctest checkgrad_dfa fgproc=2

diff --git a/ctest/dfa_newcorr/checkgrad_dfa.inp b/ctest/dfa_newcorr/checkgrad_dfa.inp
index d643f08..6995c16 100644 (file)
--- 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 (file)
--- 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()