added md tests

Author: edoapra

QA/doqmtests.mpi

@@ -718,6 +718,24 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np udft_aoresp
 let "myexit+=$?"
+./runtests.mpi.unix procs $np water/water_md
+let "myexit+=$?"
+./runtests.mpi.unix procs $np water/water_pme
+let "myexit+=$?"
+./runtests.mpi.unix procs $np ethanol/ethanol_md
+let "myexit+=$?"
+./runtests.mpi.unix procs $np ethanol/ethanol_ti
+let "myexit+=$?"
+./runtests.mpi.unix procs $np prep/aal
+let "myexit+=$?"
+./runtests.mpi.unix procs $np prep/bpx
+let "myexit+=$?"
+./runtests.mpi.unix procs $np prep/caa
+let "myexit+=$?"
+./runtests.mpi.unix procs $np prep/fsc
+let "myexit+=$?"
+./runtests.mpi.unix procs $np trypsin/trypsin_md
+let "myexit+=$?"
 echo 'The following  tests require few processors but a lot of time'
 ./runtests.mpi.unix procs $np ch4cl_zts
 let "myexit+=$?"

QA/runtests.mpi.unix

@@ -243,9 +243,11 @@ do
      md_test_run=0
   fi
 #MV
-
+  sync
   if [ ! -f $TESTDIR/$INPUTFILE ]; then
-    echo failed: cannot access $TESTDIR/$INPUTFILE
+      echo failed: cannot access $TESTDIR/$INPUTFILE
+      echo directory content
+      printf "$(ls -lrt $TESTDIR) \n"
     overall_status=1
     continue
   fi

QA/tests/ethanol/ethanol_ti.tst

@@ -2,29 +2,29 @@ Iteration        =          0
 Energy           =    0.000E+00
 
 Iteration        =          0
-Energy           =   -8.957E+03
+Energy           =   -8.944E+03
 
 Iteration        =          0
-Energy           =   -8.961E+03
+Energy           =   -8.948E+03
 
 Iteration        =          0
-Energy           =   -8.955E+03
+Energy           =   -8.942E+03
 
 Iteration        =          0
-Energy           =   -8.957E+03
+Energy           =   -8.942E+03
 
 Iteration        =          0
-Energy           =   -8.957E+03
+Energy           =   -8.945E+03
 
 Iteration        =          0
-Energy           =   -8.956E+03
+Energy           =   -8.942E+03
 
 Iteration        =          0
-Energy           =   -8.959E+03
+Energy           =   -8.946E+03
 
 Iteration        =          0
-Energy           =   -8.964E+03
+Energy           =   -8.951E+03
 
 Iteration        =          0
-Energy           =   -8.957E+03
+Energy           =   -8.943E+03