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[Test] Impove consistency of VCS-LiSi-verbose output
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speth committed Dec 22, 2021
1 parent 0da1301 commit 71a0ffa
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Showing 2 changed files with 6 additions and 20 deletions.
20 changes: 3 additions & 17 deletions src/equil/vcs_solve_TP.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -1943,20 +1943,8 @@ bool VCS_SOLVE::vcs_globStepDamp()
plogf(" --- subroutine FORCE: End Slope = %g\n", s2);
}

if (s1 > 0.0) {
if (m_debug_print_lvl >= 2) {
plogf(" --- subroutine FORCE produced no adjustments,");
if (s1 < 1.0E-40) {
plogf(" s1 positive but really small\n");
} else {
plogf(" failed s1 test\n");
}
}
return false;
}

if (s2 <= 0.0) {
debuglog(" --- subroutine FORCE produced no adjustments, s2 < 0\n", m_debug_print_lvl >= 2);
if (s1 > 0.0 || s2 <= 0.0) {
debuglog(" --- subroutine FORCE produced no adjustments\n", m_debug_print_lvl >= 2);
return false;
}

Expand All @@ -1966,9 +1954,7 @@ bool VCS_SOLVE::vcs_globStepDamp()
al = s1 / (s1 - s2);
}
if (al >= 0.95 || al < 0.0) {
if (m_debug_print_lvl >= 2) {
plogf(" --- subroutine FORCE produced no adjustments (al = %g)\n", al);
}
debuglog(" --- subroutine FORCE produced no adjustments\n", m_debug_print_lvl >= 2);
return false;
}
if (m_debug_print_lvl >= 2) {
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Original file line number Diff line number Diff line change
Expand Up @@ -227,7 +227,7 @@ VCS CALCULATION METHOD
--- Total tentative Dimensionless Gibbs Free Energy = -4.1206752525561E+03
--- subroutine FORCE: Beginning Slope = -0.109397
--- subroutine FORCE: End Slope = -0.0989949
--- subroutine FORCE produced no adjustments, s2 < 0
--- subroutine FORCE produced no adjustments
-------------------------------------------------------------------------------------------------------
--- Summary of the Update (all species):
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
Expand Down Expand Up @@ -285,7 +285,7 @@ VCS CALCULATION METHOD
--- Total tentative Dimensionless Gibbs Free Energy = -4.1206857517346E+03
--- subroutine FORCE: Beginning Slope = -0.0109994
--- subroutine FORCE: End Slope = 5.0022e-07
--- subroutine FORCE produced no adjustments (al = 0.999955)
--- subroutine FORCE produced no adjustments
-------------------------------------------------------------------------------------------------------
--- Summary of the Update (all species):
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
Expand Down Expand Up @@ -342,7 +342,7 @@ VCS CALCULATION METHOD
--- Total tentative Dimensionless Gibbs Free Energy = -4.1206857517346E+03
--- subroutine FORCE: Beginning Slope = -1.39826e-19
--- subroutine FORCE: End Slope = 9.31017e-32
--- subroutine FORCE produced no adjustments, s2 < 0
--- subroutine FORCE produced no adjustments
-------------------------------------------------------------------------------------------------------
--- Summary of the Update (all species):
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
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