Abort run by default on SCF convergence failure

The new keyword IGNORE_CONVERGENCE_FAILURE can be set to obtain the old permissive behaviour. It replaces the keyword NOTCONV_STOPALL which enforced until now the strict behaviour which is now the default.
cp2k · Dec 11, 2023 · e430776 · e430776
1 parent 2b286a5
commit e430776
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diff --git a/src/input_cp2k_dft.F b/src/input_cp2k_dft.F
@@ -5210,9 +5210,13 @@ SUBROUTINE create_scf_section(section)
       CALL section_add_keyword(section, keyword)
       CALL keyword_release(keyword)
 
-      CALL keyword_create(keyword, __LOCATION__, name="NOTCONV_STOPALL", &
-                          description="If true, it stops higher level of iteration when SCF does not converge", &
-                          usage="NOTCONV_STOPALL logical_value", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
+      CALL keyword_create(keyword, __LOCATION__, name="IGNORE_CONVERGENCE_FAILURE", &
+                          description="If true, only a warning is issued if an SCF "// &
+                          "iteration has not converged. By default, a run is aborted "// &
+                          "if the required convergence criteria have not been achieved.", &
+                          usage="IGNORE_CONVERGENCE_FAILURE logical_value", &
+                          default_l_val=.FALSE., &
+                          lone_keyword_l_val=.TRUE.)
       CALL section_add_keyword(section, keyword)
       CALL keyword_release(keyword)
 

diff --git a/src/qs_scf.F b/src/qs_scf.F
@@ -598,11 +598,12 @@ SUBROUTINE scf_env_do_scf(scf_env, scf_control, qs_env, converged, should_stop,
          dft_control%qs_control%cdft_control%total_steps = &
          dft_control%qs_control%cdft_control%total_steps + total_steps
 
-      IF (.NOT. converged) CPWARN("SCF run NOT converged")
-
-      IF (.NOT. converged .AND. scf_control%stop_higher_iter_level) THEN
-         logger%iter_info%last_iter(logger%iter_info%n_rlevel - 1) = .TRUE.
-         CPWARN("MD iteration also stops")
+      IF (.NOT. converged) THEN
+         IF (scf_control%ignore_convergence_failure) THEN
+            CPWARN("SCF run did NOT converge")
+         ELSE
+            CPABORT("SCF run did NOT converge")
+         END IF
       END IF
 
       ! Skip Harris functional calculation if ground-state is NOT converged

diff --git a/src/scf_control_types.F b/src/scf_control_types.F
@@ -131,7 +131,8 @@ MODULE scf_control_types
       INTEGER                               :: max_scf, max_scf_hist, &
                                                maxl, nkind
       LOGICAL                               :: do_diag_sub, &
-                                               use_cholesky, use_ot, use_diag, do_outer_scf_reortho, stop_higher_iter_level
+                                               use_cholesky, use_ot, use_diag, do_outer_scf_reortho, &
+                                               ignore_convergence_failure
       INTEGER, DIMENSION(2)                 :: added_mos
       INTEGER                               :: roks_scheme
       REAL(KIND=dp)                         :: roks_f
@@ -175,7 +176,7 @@ SUBROUTINE scf_c_create(scf_control)
       scf_control%use_diag = .TRUE.
       scf_control%do_diag_sub = .FALSE.
       scf_control%use_ot = .FALSE.
-      scf_control%stop_higher_iter_level = .FALSE.
+      scf_control%ignore_convergence_failure = .FALSE.
       scf_control%do_outer_scf_reortho = .TRUE.
       scf_control%max_diis = 4
       scf_control%eps_diis = 0.1_dp
@@ -334,7 +335,7 @@ SUBROUTINE scf_c_read_parameters(scf_control, inp_section)
       IF (cholesky_flag > 0) THEN
          scf_control%use_cholesky = .TRUE.
       END IF
-      CALL section_vals_val_get(scf_section, "NOTCONV_STOPALL", l_val=scf_control%stop_higher_iter_level)
+      CALL section_vals_val_get(scf_section, "IGNORE_CONVERGENCE_FAILURE", l_val=scf_control%ignore_convergence_failure)
       CALL section_vals_val_get(scf_section, "eps_scf", r_val=scf_control%eps_scf)
       CALL section_vals_val_get(scf_section, "level_shift", r_val=scf_control%level_shift)
       CALL section_vals_val_get(scf_section, "max_diis", i_val=scf_control%max_diis)

diff --git a/src/start/libcp2k_unittest.c b/src/start/libcp2k_unittest.c
@@ -42,6 +42,7 @@ int main() {
   fprintf(f, "    &SCF\n");
   fprintf(f, "      EPS_DIIS 0.1\n");
   fprintf(f, "      EPS_SCF 1.0E-4\n");
+  fprintf(f, "      IGNORE_CONVERGENCE_FAILURE\n");
   fprintf(f, "      MAX_DIIS 4\n");
   fprintf(f, "      MAX_SCF 3\n");
   fprintf(f, "      SCF_GUESS atomic\n");

diff --git a/src/start/python/sample_force_env.py b/src/start/python/sample_force_env.py
@@ -23,6 +23,7 @@
     &SCF
       EPS_DIIS 0.1
       EPS_SCF 1.0E-4
+      IGNORE_CONVERGENCE_FAILURE
       MAX_DIIS 4
       MAX_SCF 3
       SCF_GUESS atomic

diff --git a/src/start/python/test/test_force_env.py b/src/start/python/test/test_force_env.py
@@ -24,6 +24,7 @@
     &SCF
       EPS_DIIS 0.1
       EPS_SCF 1.0E-4
+      IGNORE_CONVERGENCE_FAILURE
       MAX_DIIS 4
       MAX_SCF 3
       SCF_GUESS atomic

diff --git a/src/start/python/test/test_standalone.py b/src/start/python/test/test_standalone.py
@@ -21,6 +21,7 @@
     &SCF
       EPS_DIIS 0.1
       EPS_SCF 1.0E-4
+      IGNORE_CONVERGENCE_FAILURE
       MAX_DIIS 4
       MAX_SCF 3
       SCF_GUESS atomic

diff --git a/tests/DFTB/regtest-scc/c2h2_emd_mix.inp b/tests/DFTB/regtest-scc/c2h2_emd_mix.inp
@@ -27,6 +27,7 @@
           METHOD DIRECT_P_MIXING
           ALPHA   0.2
       &END
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF  20
     &END SCF
     &POISSON

diff --git a/tests/DFTB/regtest-scc/ch2o-4.inp b/tests/DFTB/regtest-scc/ch2o-4.inp
@@ -26,8 +26,9 @@
       &END DFTB
     &END QS
     &SCF
-      SCF_GUESS ATOMIC
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF  20
+      SCF_GUESS ATOMIC
       &OT ON
         PRECONDITIONER NONE
       &END OT

diff --git a/tests/DFTB/regtest-scc/ch2o-5.inp b/tests/DFTB/regtest-scc/ch2o-5.inp
@@ -27,8 +27,9 @@
       &END DFTB
     &END QS
     &SCF
-      SCF_GUESS ATOMIC
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF  20
+      SCF_GUESS ATOMIC
       &OT ON
         PRECONDITIONER NONE
       &END OT

diff --git a/tests/DFTB/regtest-scc/ch2o-ot1.inp b/tests/DFTB/regtest-scc/ch2o-ot1.inp
@@ -23,8 +23,9 @@
       &END DFTB
     &END QS
     &SCF
-      SCF_GUESS ATOMIC
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF  5
+      SCF_GUESS ATOMIC
       &OT ON
         MINIMIZER DIIS
         PRECONDITIONER FULL_ALL

diff --git a/tests/DFTB/regtest-scc/ch2o-ot2.inp b/tests/DFTB/regtest-scc/ch2o-ot2.inp
@@ -23,8 +23,9 @@
       &END DFTB
     &END QS
     &SCF
-      SCF_GUESS ATOMIC
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF  5
+      SCF_GUESS ATOMIC
       &OT ON
         MINIMIZER CG
         LINESEARCH 2PNT

diff --git a/tests/DFTB/regtest-scc/ch2o-ot3.inp b/tests/DFTB/regtest-scc/ch2o-ot3.inp
@@ -23,8 +23,9 @@
       &END DFTB
     &END QS
     &SCF
-      SCF_GUESS ATOMIC
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF  5
+      SCF_GUESS ATOMIC
       &OT ON
         MINIMIZER DIIS
         PRECONDITIONER FULL_SINGLE_INVERSE

diff --git a/tests/DFTB/regtest-scc/ch2o-ot4.inp b/tests/DFTB/regtest-scc/ch2o-ot4.inp
@@ -23,8 +23,9 @@
       &END DFTB
     &END QS
     &SCF
-      SCF_GUESS ATOMIC
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF  5
+      SCF_GUESS ATOMIC
       &OT ON
         MINIMIZER DIIS
         PRECONDITIONER FULL_S_INVERSE

diff --git a/tests/DFTB/regtest-scc/ch2o-ot6.inp b/tests/DFTB/regtest-scc/ch2o-ot6.inp
@@ -23,8 +23,9 @@
       &END DFTB
     &END QS
     &SCF
-      SCF_GUESS ATOMIC
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF  5
+      SCF_GUESS ATOMIC
       &OT ON
         MINIMIZER CG
         PRECONDITIONER NONE

diff --git a/tests/DFTB/regtest-scc/ch2o-r.inp b/tests/DFTB/regtest-scc/ch2o-r.inp
@@ -29,8 +29,9 @@
       &END DFTB
     &END QS
     &SCF
-      SCF_GUESS RESTART
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF  20
+      SCF_GUESS RESTART
     &END SCF
   &END DFT
   &SUBSYS

diff --git a/tests/DFTB/regtest-scc/ch2o.inp b/tests/DFTB/regtest-scc/ch2o.inp
@@ -29,8 +29,9 @@
       &END DFTB
     &END QS
     &SCF
-      SCF_GUESS RESTART
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF  20
+      SCF_GUESS RESTART
     &END SCF
   &END DFT
   &SUBSYS

diff --git a/tests/DFTB/regtest-scc/h2o-2.inp b/tests/DFTB/regtest-scc/h2o-2.inp
@@ -20,12 +20,13 @@
       &END DFTB
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
+      MAX_SCF 5
       SCF_GUESS CORE
       &MIXING
           METHOD DIRECT_P_MIXING
           ALPHA   0.2
       &END
-      MAX_SCF  5
     &END SCF
     &POISSON
       &EWALD

diff --git a/tests/DFTB/regtest-scc/h2o-3.inp b/tests/DFTB/regtest-scc/h2o-3.inp
@@ -20,12 +20,13 @@
       &END DFTB
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
+      MAX_SCF 5
       SCF_GUESS ATOMIC
       &MIXING
           METHOD DIRECT_P_MIXING
           ALPHA   0.2
       &END
-      MAX_SCF  5
       &OT ON
         PRECONDITIONER NONE
       &END OT

diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp
@@ -15,6 +15,7 @@
     &QS
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF 2
       SCF_GUESS atomic
     &END SCF

diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp
@@ -10,6 +10,7 @@
     &QS
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       SCF_GUESS atomic
     &END SCF
     &XC

diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp
@@ -15,6 +15,7 @@
     &QS
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF 2
       SCF_GUESS atomic
     &END SCF

diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp
@@ -15,6 +15,7 @@
     &QS
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF 2
       SCF_GUESS atomic
     &END SCF

diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp
@@ -15,6 +15,7 @@
     &QS
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF 2
       SCF_GUESS atomic
     &END SCF

diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp
@@ -15,6 +15,7 @@
     &QS
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF 2
       SCF_GUESS atomic
     &END SCF

diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp
@@ -15,6 +15,7 @@
     &QS
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF 2
       SCF_GUESS atomic
     &END SCF

diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp
@@ -15,6 +15,7 @@
     &QS
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF 2
       SCF_GUESS atomic
     &END SCF

diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp
@@ -15,6 +15,7 @@
     &QS
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF 2
       SCF_GUESS atomic
     &END SCF

diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp
@@ -15,6 +15,7 @@
     &QS
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF 2
       SCF_GUESS atomic
     &END SCF

diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp
@@ -15,6 +15,7 @@
     &QS
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF 2
       SCF_GUESS atomic
     &END SCF

diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp
@@ -15,6 +15,7 @@
     &QS
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF 2
       SCF_GUESS atomic
     &END SCF

diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp
@@ -15,6 +15,7 @@
     &QS
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF 2
       SCF_GUESS atomic
     &END SCF

diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp
@@ -15,6 +15,7 @@
     &QS
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF 2
       SCF_GUESS atomic
     &END SCF

diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp
@@ -15,6 +15,7 @@
     &QS
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF 2
       SCF_GUESS atomic
     &END SCF

diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp
@@ -15,6 +15,7 @@
     &QS
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF 2
       SCF_GUESS atomic
     &END SCF

diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp
@@ -15,6 +15,7 @@
     &QS
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF 2
       SCF_GUESS atomic
     &END SCF

diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp
@@ -15,6 +15,7 @@
     &QS
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF 2
       SCF_GUESS atomic
     &END SCF

diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp
@@ -15,6 +15,7 @@
     &QS
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF 2
       SCF_GUESS atomic
     &END SCF

diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp
@@ -15,6 +15,7 @@
     &QS
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF 2
       SCF_GUESS atomic
     &END SCF

diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp
@@ -15,6 +15,7 @@
     &QS
     &END QS
     &SCF
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF 2
       SCF_GUESS atomic
     &END SCF