X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Funres%2Fsrc_MD%2FCMakeLists.txt;h=533247fcd625759124b0bac85ba8af63ec099a61;hb=3dbe5ceeea4b858bc25fa1469237e697c0bf293f;hp=26843d6211c81afe05cfb8eae60eaaf3e3875678;hpb=ba89d093d42d6f177fbe7fc07549ea7dfd6a85b2;p=unres.git

diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt
index 26843d6..533247f 100644
--- a/source/unres/src_MD/CMakeLists.txt
+++ b/source/unres/src_MD/CMakeLists.txt
@@ -337,9 +337,9 @@ FILE(	COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 
 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 "ala10 unblocked
-SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
+SEED=-1111333 MD ONE_LETTER rescale_mode=2 
 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    &
@@ -369,7 +369,7 @@ 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 )
+  add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpiexec -boot ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 
 endif(NOT UNRES_WITH_MPI)