Ignore SCF convergence failure for H2O benchmark

The old H2O benchmark files do not use an OUTER_SCF with OT which causes that the first SCF iteration, e.g. already for H2O-32.inp, does not converge. This convergence failure, however, causes now an program abort. The keyword IGNORE_CONVERGENCE_FAILURE is added in order to recover the old behavior and to keep the obtained timings comparable.
cp2k · Dec 14, 2023 · c75b508 · c75b508
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commit c75b508
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diff --git a/benchmarks/QS/H2O-1024.inp b/benchmarks/QS/H2O-1024.inp
@@ -29,6 +29,7 @@
       EXTRAPOLATION_ORDER 3
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       SCF_GUESS ATOMIC
       &OT ON
         MINIMIZER DIIS

diff --git a/benchmarks/QS/H2O-128.inp b/benchmarks/QS/H2O-128.inp
@@ -29,6 +29,7 @@
       EXTRAPOLATION_ORDER 3
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       SCF_GUESS ATOMIC
       &OT ON
         MINIMIZER DIIS

diff --git a/benchmarks/QS/H2O-128_nonortho.inp b/benchmarks/QS/H2O-128_nonortho.inp
@@ -29,6 +29,7 @@
       EXTRAPOLATION_ORDER 3
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       SCF_GUESS ATOMIC
       &OT ON
         MINIMIZER DIIS

diff --git a/benchmarks/QS/H2O-2048.inp b/benchmarks/QS/H2O-2048.inp
@@ -29,6 +29,7 @@
       EXTRAPOLATION_ORDER 3
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       SCF_GUESS ATOMIC
       &OT ON
         MINIMIZER DIIS

diff --git a/benchmarks/QS/H2O-256.inp b/benchmarks/QS/H2O-256.inp
@@ -29,6 +29,7 @@
       EXTRAPOLATION_ORDER 3
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       SCF_GUESS ATOMIC
       &OT ON
         MINIMIZER DIIS

diff --git a/benchmarks/QS/H2O-32.inp b/benchmarks/QS/H2O-32.inp
@@ -29,6 +29,7 @@
       EXTRAPOLATION_ORDER 3
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       SCF_GUESS ATOMIC
       &OT ON
         MINIMIZER DIIS

diff --git a/benchmarks/QS/H2O-32_nonortho.inp b/benchmarks/QS/H2O-32_nonortho.inp
@@ -29,6 +29,7 @@
       EXTRAPOLATION_ORDER 3
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       SCF_GUESS ATOMIC
       &OT ON
         MINIMIZER DIIS

diff --git a/benchmarks/QS/H2O-4096.inp b/benchmarks/QS/H2O-4096.inp
@@ -29,6 +29,7 @@
       EXTRAPOLATION_ORDER 3
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       SCF_GUESS ATOMIC
       &OT ON
         MINIMIZER DIIS

diff --git a/benchmarks/QS/H2O-512.inp b/benchmarks/QS/H2O-512.inp
@@ -29,6 +29,7 @@
       EXTRAPOLATION_ORDER 3
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       SCF_GUESS ATOMIC
       &OT ON
         MINIMIZER DIIS

diff --git a/benchmarks/QS/H2O-64.inp b/benchmarks/QS/H2O-64.inp
@@ -29,6 +29,7 @@
       EXTRAPOLATION_ORDER 3
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       SCF_GUESS ATOMIC
       &OT ON
         MINIMIZER DIIS

diff --git a/benchmarks/QS/H2O-64_nonortho.inp b/benchmarks/QS/H2O-64_nonortho.inp
@@ -29,6 +29,7 @@
       EXTRAPOLATION_ORDER 3
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       SCF_GUESS ATOMIC
       &OT ON
         MINIMIZER DIIS

diff --git a/benchmarks/QS/H2O-8192.inp b/benchmarks/QS/H2O-8192.inp
@@ -29,6 +29,7 @@
       EXTRAPOLATION_ORDER 3
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       SCF_GUESS ATOMIC
       &OT ON
         MINIMIZER DIIS