Fixed GRID regtest

grid limits were wrong
chen-jialan · Dec 4, 2012 · 1017beb · 1017beb
1 parent 5e70d87
commit 1017beb
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Showing 3 changed files with 9 additions and 9 deletions.
diff --git a/regtest/rt11/COLVAR.reference b/regtest/rt11/COLVAR.reference
@@ -1,6 +1,6 @@
 #! FIELDS time d1 vol md.bias
  0.000000  1.163 127.933  0.000
- 0.050000  1.131 127.933  0.000
- 0.100000  1.098 127.933  0.000
- 0.150000  1.080 127.933  0.000
- 0.200000  1.087 127.933  0.000
+ 0.050000  1.131 127.933  0.949
+ 0.100000  1.098 127.933  1.719
+ 0.150000  1.080 127.933  2.468
+ 0.200000  1.087 127.933  3.435
diff --git a/regtest/rt11/HILLS.reference b/regtest/rt11/HILLS.reference
@@ -1,7 +1,7 @@
 #! FIELDS time d1 vol sigma_d1 sigma_vol height biasf
 #! SET multivariate false
                       0      1.162646040831079       127.932640011072                    0.1                    0.2      1.111111111111111                     10
-                   0.05      1.130546273059004       127.932640011072                    0.1                    0.2      1.111111111111111                     10
-                    0.1      1.097928292824707       127.932640011072                    0.1                    0.2      1.111111111111111                     10
-                   0.15      1.080244153391634       127.932640011072                    0.1                    0.2      1.111111111111111                     10
-                    0.2      1.086854650075657       127.932640011072                    0.1                    0.2      1.111111111111111                     10
+                   0.05      1.130546273059004       127.932640011072                    0.1                    0.2      1.065099172242622                     10
+                    0.1      1.097928292824707       127.932640011072                    0.1                    0.2      1.029189249157886                     10
+                   0.15      1.080244153391634       127.932640011072                    0.1                    0.2     0.9954423252507112                     10
+                    0.2      1.086854650075657       127.932640011072                    0.1                    0.2     0.9534672200896532                     10
diff --git a/regtest/rt11/plumed.dat b/regtest/rt11/plumed.dat
@@ -1,7 +1,7 @@
 d1: DISTANCE ATOMS=1,10
 vol: VOLUME 
 
-METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=1.0,130.0 BIASFACTOR=10 GRID_BIN=100,100 
+METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_BIN=100,100 
 
 PRINT ...
   STRIDE=1