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ctest grep -v "NaN NaN NaN"
[unres.git]
/
source
/
unres
/
src_MD-M
/
CMakeLists.txt
diff --git
a/source/unres/src_MD-M/CMakeLists.txt
b/source/unres/src_MD-M/CMakeLists.txt
index
fabee5f
..
1d2668f
100644
(file)
--- a/
source/unres/src_MD-M/CMakeLists.txt
+++ b/
source/unres/src_MD-M/CMakeLists.txt
@@
-439,6
+439,12
@@
FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
@@
-574,7
+580,7
@@
export PATTERN=$DD/patterns.cart
export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
#-----------------------------------------------------------------------------
echo CTEST_FULL_OUTPUT
export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
#-----------------------------------------------------------------------------
echo CTEST_FULL_OUTPUT
-${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
+${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file |grep -v "NaN NaN NaN"
./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
")
./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
")