ctest UNRES-Dock update

diff --git a/ctest/dock/2WFU_dock.inp b/ctest/dock/2WFU_dock.inp
index 9f01a03..33c3ab2 100644 (file)
--- a/ctest/dock/2WFU_dock.inp
+++ b/ctest/dock/2WFU_dock.inp
@@ -1,7 +1,7 @@
 2wfu UNRES-Dock test
 SEED=-77763650 pdbstart re one_letter BOXX=78.90                               &
 BOXY=78.90 BOXZ=78.90 CONSTR_HOMOL=8 pdbref
-        reset_vel=1000 nstep=200000 ntwe=1000 ntwx=1000 dt=0.2 lang=1          &
+        reset_vel=1000 nstep=100000 ntwe=1000 ntwx=1000 dt=0.2 lang=1          &
 scal_fric=0.02 preminim cart
 print_min_ini print_min_res print_min_stat maxfun=15000
 nrep=8 nstex=1000 tlist mlist sync nsyn=1000 traj1file  rest1file              &

diff --git a/ctest/dock/mremd_check.sh b/ctest/dock/mremd_check.sh
index c72de4f..1a95961 100755 (executable)
--- a/ctest/dock/mremd_check.sh
+++ b/ctest/dock/mremd_check.sh
@@ -1,7 +1,7 @@
 #!/bin/bash
 
  rm -rf remd_all.stat
- tail -q -n +200 2WFU_dock*.stat >remd_all.stat
+ tail -q -n +100 2WFU_dock*.stat >remd_all.stat
  if [ ! -s remd_all.stat ]; then
   echo 'FATAL error - stat files empty'
   exit 2

diff --git a/ctest/dock/wham.inp b/ctest/dock/wham.inp
index 1b83d17..66a0ab0 100644 (file)
--- a/ctest/dock/wham.inp
+++ b/ctest/dock/wham.inp
@@ -38,7 +38,7 @@ nr=1 temp=330 fi=0.0 0.0 0.0 0.0 0.0
 kh= 0.0 Q0=0.0
 nr=1 temp=345 fi=0.0 0.0 0.0 0.0 0.0
 kh= 0.0 Q0=0.0
-nfile_cx=1 rec_start=50 rec_end=500 totraj=8
+nfile_cx=1 rec_start=51 rec_end=100 totraj=8
 2WFU_dock_MD000
 pdbref
 plik1ter.pdb

diff --git a/ctest/dock/wham_check.sh b/ctest/dock/wham_check.sh
index baa23ac..23f1787 100755 (executable)
--- a/ctest/dock/wham_check.sh
+++ b/ctest/dock/wham_check.sh
@@ -25,12 +25,12 @@ echo 'average rms for T<280 ' $rms
   error=1
  fi
 
- if [ `echo "a=$max-313;if(0>a)a*=-1;a>100.0"|bc -l` != "0" ]; then
+ if [ `echo "a=$max-268;if(0>a)a*=-1;a>100.0"|bc -l` != "0" ]; then
   echo 'ERROR wrong T max of Cv(T) by more than 100 K'
   error=1
  fi
 
- if [ `echo "a=$rms-8.6;if(0>a)a*=-1;a>2.0"|bc -l` != "0" ]; then
+ if [ `echo "a=$rms-2.6;if(0>a)a*=-1;a>2.0"|bc -l` != "0" ]; then
   echo 'ERROR wrong average rms for T<280 by more than 2.0'
   error=1
  fi