update eABF weighted test reference value

Author: levo-str

namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.colvars.out

@@ -256,10 +256,9 @@ colvars:   # upperBoundary = { 180, 180 } [default]
 colvars:   # width = { 5, 5 } [default]
 colvars:   # CZARestimator = on [default]
 colvars:   # integrate = on [default]
-colvars:   360 computation : 360
-colvars:   Will perform weighted Poisson integrator using 1 threads.
 colvars:   72 computation : 72
 colvars:   Will perform weighted Poisson integrator using 1 threads.
+colvars:   72 computation : 72
 colvars:   # UIestimator = off [default]
 colvars:   Finished ABF setup.
 colvars: ----------------------------------------------------------------------
@@ -312,4 +311,22 @@ colvars:   Initializing extended coordinate to colvar value.
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
 colvars: Saving collective variables state to "test.tmp.colvars.state".
-colvars:   Error: Trying to perform weighted Poisson integration without a samples grid.
+colvars:   Laplacian computation will be precomputed; precomputing will use 0.000131428 GB of memory.
+colvars:   Integrated in 123 steps, error: 9.79117e-07
+colvars:   DEBUG: gradients : { 72, 36 } multiplicity : 2
+colvars:   DEBUG: samples : { 72, 36 } multiplicity : 1
+colvars:   DEBUG: Gradient Data Size: 5184
+colvars:   DEBUG: Samples Data Size:  2592
+colvars:   DEBUG: Gradient Multiplicity: 2
+colvars:   Integrated in 129 steps, error: 9.00012e-07
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.tmp.colvars.state".
+colvars:   Laplacian computation will be precomputed; precomputing will use 0.000131428 GB of memory.
+colvars:   Integrated in 112 steps, error: 9.85849e-07
+colvars:   DEBUG: gradients : { 72, 36 } multiplicity : 2
+colvars:   DEBUG: samples : { 72, 36 } multiplicity : 1
+colvars:   DEBUG: Gradient Data Size: 5184
+colvars:   DEBUG: Samples Data Size:  2592
+colvars:   DEBUG: Gradient Multiplicity: 2
+colvars:   Integrated in 131 steps, error: 9.36093e-07
+colvars: Saving collective variables state to "test.colvars.state".

namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.colvars.traj

@@ -10,3 +10,13 @@
            8    1.00935179765258e+00  1.12191813551270e+00  0.00000000000000e+00  -9.26170679855876e+00 -9.20119708130740e+00  0.00000000000000e+00  -5.21758968178961e+00 -5.23989640419368e+00  0.00000000000000e+00 
            9    1.00367014729707e+00  1.12134872746477e+00  0.00000000000000e+00  -9.23948318478041e+00 -9.20179865716392e+00  0.00000000000000e+00  -5.20277983095636e+00 -5.23994715948104e+00  0.00000000000000e+00 
           10    1.00094020997943e+00  1.12066317531356e+00  0.00000000000000e+00  -9.22137635877245e+00 -9.20243742615840e+00  0.00000000000000e+00  -5.18741139259735e+00 -5.23996123208548e+00  0.00000000000000e+00 
+          11    1.00146668357667e+00  1.11985946133180e+00  0.00000000000000e+00  -9.21111374078518e+00 -9.20309488713015e+00  0.00000000000000e+00  -5.17289594189464e+00 -5.23992344007722e+00  0.00000000000000e+00 
+          12    1.00537383982826e+00  1.11893889836199e+00  0.00000000000000e+00  -9.21043376473000e+00 -9.20376026239323e+00  0.00000000000000e+00  -5.16117070682534e+00 -5.23981949457985e+00  0.00000000000000e+00 
+          13    1.01256773119118e+00  1.11790625117204e+00  0.00000000000000e+00  -9.21879629870437e+00 -9.20443222413911e+00  0.00000000000000e+00  -5.15453065471456e+00 -5.23963792584030e+00  0.00000000000000e+00 
+          14    1.02273509477931e+00  1.11676963903004e+00  0.00000000000000e+00  -9.23363323841666e+00 -9.20511836265835e+00  0.00000000000000e+00  -5.15529285781929e+00 -5.23937235959098e+00  0.00000000000000e+00 
+          15    1.03537549218697e+00  1.11554021851287e+00  0.00000000000000e+00  -9.25105523920266e+00 -9.20583264423192e+00  0.00000000000000e+00  -5.16535457237910e+00 -5.23902381019960e+00  0.00000000000000e+00 
+          16    1.04985758622219e+00  1.11423167858212e+00  0.00000000000000e+00  -9.26682790861579e+00 -9.20659155871772e+00  0.00000000000000e+00  -5.18573898063248e+00 -5.23860255218483e+00  0.00000000000000e+00 
+          17    1.06548536673894e+00  1.11285960396884e+00  0.00000000000000e+00  -9.27737938634449e+00 -9.20740992409793e+00  0.00000000000000e+00  -5.21623171748024e+00 -5.23812911991622e+00  0.00000000000000e+00 
+          18    1.08155738497823e+00  1.11144077285753e+00  0.00000000000000e+00  -9.28060738357365e+00 -9.20829734656939e+00  0.00000000000000e+00  -5.25519657024202e+00 -5.23763407577766e+00  0.00000000000000e+00 
+          19    1.09740415745766e+00  1.10999244802458e+00  0.00000000000000e+00  -9.27630988432066e+00 -9.20925613618680e+00  0.00000000000000e+00  -5.29962534678838e+00 -5.23715636512636e+00  0.00000000000000e+00 
+          20    1.11239640214194e+00  1.10853169904682e+00  0.00000000000000e+00  -9.26615403313454e+00 -9.21028110520098e+00  0.00000000000000e+00  -5.34543326722414e+00 -5.23674030888871e+00  0.00000000000000e+00 

namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.count

@@ -1260,7 +1260,7 @@
  -1.25000000000000e+01  1.72500000000000e+02                      0
  -1.25000000000000e+01  1.77500000000000e+02                      0
 
- -7.50000000000000e+00  2.50000000000000e+00                     10
+ -7.50000000000000e+00  2.50000000000000e+00                     20
  -7.50000000000000e+00  7.50000000000000e+00                      0
  -7.50000000000000e+00  1.25000000000000e+01                      0
  -7.50000000000000e+00  1.75000000000000e+01                      0