Modify the parameters of test 032 so that GPU-resident NAMD is easier to

pass the it
Colvars · Jan 3, 2024 · 34b8d76 · 34b8d76
1 parent c12dff0
commit 34b8d76
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diff --git a/namd/tests/library/032_apathCV_derivatives/AutoDiff/test.colvars.out b/namd/tests/library/032_apathCV_derivatives/AutoDiff/test.colvars.out
diff --git a/namd/tests/library/032_apathCV_derivatives/AutoDiff/test.colvars.state.stripped b/namd/tests/library/032_apathCV_derivatives/AutoDiff/test.colvars.state.stripped
@@ -5,25 +5,25 @@ configuration {
 
 colvar {
   name apath_s_dihed
-  x  7.81288623236069e-01
+  x      0.78342349010752
 }
 
 colvar {
   name apath_z_dihed
-  x -9.87779009864524e+00
+  x      -361.89038799212
 }
 
 restraint {
   configuration {
-    step 20
-    name harmonic1
+step 20
+name harmonic1
   }
 }
 
 restraint {
   configuration {
-    step 20
-    name harmonicwalls1
+step 20
+name harmonicwalls1
   }
 }
 
diff --git a/namd/tests/library/032_apathCV_derivatives/AutoDiff/test.colvars.traj b/namd/tests/library/032_apathCV_derivatives/AutoDiff/test.colvars.traj
@@ -1,22 +1,22 @@
 # step         apath_s_dihed          apath_z_dihed          
-           0    7.83119271785202e-01  -5.07980370870817e+01  
-           1    7.82932428848438e-01  -4.62748878086987e+01  
-           2    7.82795814616079e-01  -4.14388752104559e+01  
-           3    7.82648768109356e-01  -3.61642991268285e+01  
-           4    7.82440507505674e-01  -3.00266477831182e+01  
-           5    7.82343518811291e-01  -2.38799952273091e+01  
-           6    7.82201449833369e-01  -1.76078006883540e+01  
-           7    7.81951382826018e-01  -1.12708548621208e+01  
-           8    7.81862399760833e-01  -5.04973132981949e+00  
-           9    7.81744787059147e-01  -4.11018197241061e-01  
-          10    7.81727928559692e-01   3.23713710245710e+00  
-          11    7.81587390946163e-01   6.52501137046259e+00  
-          12    7.81406172608345e-01   9.56997964893426e+00  
-          13    7.81288501209187e-01   1.08957734701023e+01  
-          14    7.81203575348841e-01   9.17798380119008e+00  
-          15    7.80992426569475e-01   6.59304935868364e+00  
-          16    7.80874279109345e-01   3.36112257013571e+00  
-          17    7.80893189827585e-01  -1.13473566988135e-02  
-          18    7.80936999173738e-01  -3.69229904214073e+00  
-          19    7.81143655865027e-01  -7.08415111844738e+00  
-          20    7.81288623236069e-01  -9.87779009864524e+00  
+           0    7.83119271785202e-01  -5.05522583830234e+02  
+           1    7.83007932940288e-01  -4.97403872765972e+02  
+           2    7.82925572219286e-01  -4.88344078001042e+02  
+           3    7.82869957044883e-01  -4.78445991260546e+02  
+           4    7.82836878544932e-01  -4.67849526985349e+02  
+           5    7.82821059084913e-01  -4.56730919540005e+02  
+           6    7.82817048978851e-01  -4.45299328416800e+02  
+           7    7.82820019536895e-01  -4.33790438587209e+02  
+           8    7.82826372430910e-01  -4.22456929300756e+02  
+           9    7.82834112351214e-01  -4.11556108533493e+02  
+          10    7.82842959152488e-01  -4.01335528905014e+02  
+          11    7.82854209406821e-01  -3.92017911489126e+02  
+          12    7.82870381317506e-01  -3.83787066980424e+02  
+          13    7.82894695748005e-01  -3.76776626909769e+02  
+          14    7.82930453516161e-01  -3.71063192435384e+02  
+          15    7.82980371763728e-01  -3.66664978137502e+02  
+          16    7.83045937908101e-01  -3.63546235615203e+02  
+          17    7.83126839486364e-01  -3.61626860188549e+02  
+          18    7.83220523973802e-01  -3.60795775926537e+02  
+          19    7.83321938360697e-01  -3.60926158024137e+02  
+          20    7.83423490107518e-01  -3.61890387992116e+02