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MaxT_h=36
[unres.git]
/
source
/
wham
/
src-M
/
CMakeLists.txt
diff --git
a/source/wham/src-M/CMakeLists.txt
b/source/wham/src-M/CMakeLists.txt
index
7f6c295
..
45f3d94
100644
(file)
--- a/
source/wham/src-M/CMakeLists.txt
+++ b/
source/wham/src-M/CMakeLists.txt
@@
-61,6
+61,7
@@
set(UNRES_WHAM_M_SRC0
proc_cont.f
define_pairs.f
mysort.f
proc_cont.f
define_pairs.f
mysort.f
+ ssMD.F
)
set(UNRES_WHAM_M_PP_SRC
)
set(UNRES_WHAM_M_PP_SRC
@@
-255,6
+256,9
@@
install(TARGETS UNRES_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham)
if (UNRES_SRUN)
set (np "-n")
set (mpiexec "srun")
if (UNRES_SRUN)
set (np "-n")
set (mpiexec "srun")
+ elseif(UNRES_MPIRUN)
+ set (np "-np")
+ set (mpiexec "mpirun")
else()
set (np "-np")
set (mpiexec "mpiexec")
else()
set (np "-np")
set (mpiexec "mpiexec")
@@
-314,5
+318,5
@@
FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
if(UNRES_MD_FF STREQUAL "E0LL2Y")
if(UNRES_MD_FF STREQUAL "E0LL2Y")
- add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
+# add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
endif(UNRES_MD_FF STREQUAL "E0LL2Y")
endif(UNRES_MD_FF STREQUAL "E0LL2Y")