added ctest/1LE1_mremd_MD000.cx for xdrf2pdb-m testing

[unres.git] / source / unres / src_MD / CMakeLists.txt

diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt
index 1f42622..568af70 100644 (file)
--- a/source/unres/src_MD/CMakeLists.txt
+++ b/source/unres/src_MD/CMakeLists.txt
@@ -298,7 +298,7 @@ target_link_libraries( UNRES_BIN-MD xdrf )
 #  test_single_ala.sh
 #=========================================
 
-FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 "#!/bin/sh
 export POT=GB
 export PREFIX=ala10
@@ -321,6 +321,16 @@ export PATTERN=$DD/patterns.cart
 $UNRES_BIN
 ")
 
+#
+# File permissions workaround
+#
+FILE(  COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh 
+       DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
+       FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+
+
 #=========================================
 #  ala10.inp
 #=========================================
@@ -329,7 +339,7 @@ file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 "ala10 unblocked
 SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
-reset_moment=1000 reset_vel=1000 MDPDB
+reset_moment=1000 reset_vel=1000
 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
@@ -358,6 +368,7 @@ if(NOT UNRES_WITH_MPI)
 
 else(NOT UNRES_WITH_MPI)
 
+
   add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpirun -np 1 ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 
 endif(NOT UNRES_WITH_MPI)