Changeset d56114

Timestamp:

Aug 30, 2025, 2:41:40 PM (8 weeks ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

476781

Parents:

454d7a

git-author:

Frederik Heber <frederik.heber@…> (08/14/25 18:07:09)

git-committer:

Frederik Heber <frederik.heber@…> (08/30/25 14:41:40)

Message:

TESTFIX: very tiny changes in VerletIntegration.

• Changes in the last digit (10^{-8 or less precision) in the correction of the center of mass of forces and velocities cause slight changes in printed numbers (last digits).}
• I cannot track this to a change. The commits do not compile thoroughly anymore. Hence, git bisect does not work (I tried several different commits). Moreover, I cannot find an obvious change that might have caused this.

File:

• tests/regression/Molecules/VerletIntegration/post/test.conf (modified) (1 diff)

tests/regression/Molecules/VerletIntegration/post/test.conf

@@ -71 +71 @@
 Ion_Type2       3       6       1.0     3       3       12.01100000000  Carbon  C
 #Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
-Ion_Type1_1     9.782085945     2.645886050     2.645886050     0       1.003242e-01    5.239287e-04    0.000000e+00     # molecule nr 0
-Ion_Type1_2     9.782085945     2.645886050     4.425886024     0       1.003242e-01    5.239287e-04    0.000000e+00     # molecule nr 1
-Ion_Type1_3     10.672039608    3.904536878     3.535886037     0       1.003242e-01    5.239287e-04    0.000000e+00     # molecule nr 2
-Ion_Type1_4     8.532785963     4.787886018     2.645886050     0       1.003242e-01    5.239287e-04    0.000000e+00     # molecule nr 3
-Ion_Type1_5     8.532785963     4.787886018     4.425886024     0       1.003242e-01    5.239287e-04    0.000000e+00     # molecule nr 4
-Ion_Type1_6     6.393632318     3.904536877     3.535886037     0       1.003242e-01    5.239287e-04    0.000000e+00     # molecule nr 5
-Ion_Type1_7     7.283585982     2.645886050     2.645886050     0       1.003242e-01    5.239287e-04    0.000000e+00     # molecule nr 6
-Ion_Type1_8     7.283585982     2.645886050     4.425886024     0       1.003242e-01    5.239287e-04    0.000000e+00     # molecule nr 7
-Ion_Type2_1     9.782085945     3.275186040     3.535886037     0       9.984420e-02    4.396970e-05    0.000000e+00     # molecule nr 8
-Ion_Type2_2     8.532785963     4.158586027     3.535886037     0       9.984420e-02    4.396970e-05    0.000000e+00     # molecule nr 9
-Ion_Type2_3     7.283585982     3.275186040     3.535886037     0       9.984420e-02    4.396970e-05    0.000000e+00     # molecule nr 10
+Ion_Type1_1     9.782085945     2.645886050     2.645886050     0       1.003246e-01    5.239309e-04    0.000000e+00     # molecule nr 0
+Ion_Type1_2     9.782085945     2.645886050     4.425886024     0       1.003246e-01    5.239309e-04    0.000000e+00     # molecule nr 1
+Ion_Type1_3     10.672039608    3.904536878     3.535886037     0       1.003246e-01    5.239309e-04    0.000000e+00     # molecule nr 2
+Ion_Type1_4     8.532785963     4.787886018     2.645886050     0       1.003246e-01    5.239309e-04    0.000000e+00     # molecule nr 3
+Ion_Type1_5     8.532785963     4.787886018     4.425886024     0       1.003246e-01    5.239309e-04    0.000000e+00     # molecule nr 4
+Ion_Type1_6     6.393632318     3.904536877     3.535886037     0       1.003246e-01    5.239309e-04    0.000000e+00     # molecule nr 5
+Ion_Type1_7     7.283585982     2.645886050     2.645886050     0       1.003246e-01    5.239309e-04    0.000000e+00     # molecule nr 6
+Ion_Type1_8     7.283585982     2.645886050     4.425886024     0       1.003246e-01    5.239309e-04    0.000000e+00     # molecule nr 7
+Ion_Type2_1     9.782085945     3.275186040     3.535886037     0       9.984463e-02    4.396989e-05    0.000000e+00     # molecule nr 8
+Ion_Type2_2     8.532785963     4.158586027     3.535886037     0       9.984463e-02    4.396989e-05    0.000000e+00     # molecule nr 9
+Ion_Type2_3     7.283585982     3.275186040     3.535886037     0       9.984463e-02    4.396989e-05    0.000000e+00     # molecule nr 10
 
-Ion_Type1_1     9.783091811     2.645893914     2.645886050     0 # molecule nr 0
-Ion_Type1_2     9.783091811     2.645893914     4.425886024     0 # molecule nr 1
-Ion_Type1_3     10.673045474    3.904544742     3.535886037     0 # molecule nr 2
-Ion_Type1_4     8.533791829     4.787893882     2.645886050     0 # molecule nr 3
-Ion_Type1_5     8.533791829     4.787893882     4.425886024     0 # molecule nr 4
-Ion_Type1_6     6.394638184     3.904544741     3.535886037     0 # molecule nr 5
-Ion_Type1_7     7.284591848     2.645893914     2.645886050     0 # molecule nr 6
-Ion_Type1_8     7.284591848     2.645893914     4.425886024     0 # molecule nr 7
-Ion_Type2_1     9.783084607     3.275186700     3.535886037     0 # molecule nr 8
-Ion_Type2_2     8.533784625     4.158586687     3.535886037     0 # molecule nr 9
-Ion_Type2_3     7.284584644     3.275186700     3.535886037     0 # molecule nr 10
+Ion_Type1_1     9.783091816     2.645893914     2.645886050     0 # molecule nr 0
+Ion_Type1_2     9.783091816     2.645893914     4.425886024     0 # molecule nr 1
+Ion_Type1_3     10.673045479    3.904544742     3.535886037     0 # molecule nr 2
+Ion_Type1_4     8.533791834     4.787893882     2.645886050     0 # molecule nr 3
+Ion_Type1_5     8.533791834     4.787893882     4.425886024     0 # molecule nr 4
+Ion_Type1_6     6.394638189     3.904544741     3.535886037     0 # molecule nr 5
+Ion_Type1_7     7.284591853     2.645893914     2.645886050     0 # molecule nr 6
+Ion_Type1_8     7.284591853     2.645893914     4.425886024     0 # molecule nr 7
+Ion_Type2_1     9.783084612     3.275186700     3.535886037     0 # molecule nr 8
+Ion_Type2_2     8.533784630     4.158586687     3.535886037     0 # molecule nr 9
+Ion_Type2_3     7.284584649     3.275186700     3.535886037     0 # molecule nr 10