Accelerate slow tests; add debug tags in output

hfp · Jan 26, 2024 · a1add34 · a1add34
1 parent 3fb1386
commit a1add34
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Showing 19 changed files with 83 additions and 80 deletions.
diff --git a/src/cp2k_debug.F b/src/cp2k_debug.F
@@ -455,17 +455,17 @@ SUBROUTINE cp2k_debug_energy_and_forces(force_env)
                      dd = dipole_moment(k) - dipole_numer(k)
                      IF (ABS(dipole_moment(k)) > eps_no_error_check) THEN
                         derr = 100._dp*dd/dipole_moment(k)
-                        WRITE (UNIT=iw, FMT="(T13,A1,T21,F16.8,T38,F16.8,T56,G12.3,T72,F9.3)") &
-                           ACHAR(119 + k), dipole_numer(k), dipole_moment(k), dd, derr
+                        WRITE (UNIT=iw, FMT="(T2,A,T13,A1,T21,F16.8,T38,F16.8,T56,G12.3,T72,F9.3)") &
+                           "DEBUG|", ACHAR(119 + k), dipole_numer(k), dipole_moment(k), dd, derr
                      ELSE
                         derr = 0.0_dp
-                        WRITE (UNIT=iw, FMT="(T13,A1,T21,F16.8,T38,F16.8,T56,G12.3)") &
-                           ACHAR(119 + k), dipole_numer(k), dipole_moment(k), dd
+                        WRITE (UNIT=iw, FMT="(T2,A,T13,A1,T21,F16.8,T38,F16.8,T56,G12.3)") &
+                           "DEBUG|", ACHAR(119 + k), dipole_numer(k), dipole_moment(k), dd
                      END IF
                      err(k) = derr
                   ELSE
-                     WRITE (UNIT=iw, FMT="(T13,A1,T21,A16,T38,F16.8)") &
-                        ACHAR(119 + k), "         skipped", dipole_moment(k)
+                     WRITE (UNIT=iw, FMT="(T2,A,T13,A1,T21,A16,T38,F16.8)") &
+                        "DEBUG|", ACHAR(119 + k), "         skipped", dipole_moment(k)
                   END IF
                END DO
                WRITE (UNIT=iw, FMT="((T2,A))") &
@@ -530,11 +530,11 @@ SUBROUTINE cp2k_debug_energy_and_forces(force_env)
                      dd = polar_analytic(k, j) - polar_numeric(k, j)
                      IF (ABS(polar_analytic(k, j)) > eps_no_error_check) THEN
                         derr = 100._dp*dd/polar_analytic(k, j)
-                        WRITE (UNIT=iw, FMT="(T12,A1,A1,T21,F16.8,T38,F16.8,T56,G12.3,T72,F9.3)") &
-                           ACHAR(119 + k), ACHAR(119 + j), polar_numeric(k, j), polar_analytic(k, j), dd, derr
+                        WRITE (UNIT=iw, FMT="(T2,A,T12,A1,A1,T21,F16.8,T38,F16.8,T56,G12.3,T72,F9.3)") &
+                           "DEBUG|", ACHAR(119 + k), ACHAR(119 + j), polar_numeric(k, j), polar_analytic(k, j), dd, derr
                      ELSE
-                        WRITE (UNIT=iw, FMT="(T12,A1,A1,T21,F16.8,T38,F16.8,T56,G12.3)") &
-                           ACHAR(119 + k), ACHAR(119 + j), polar_numeric(k, j), polar_analytic(k, j), dd
+                        WRITE (UNIT=iw, FMT="(T2,A,T12,A1,A1,T21,F16.8,T38,F16.8,T56,G12.3)") &
+                           "DEBUG|", ACHAR(119 + k), ACHAR(119 + j), polar_numeric(k, j), polar_analytic(k, j), dd
                      END IF
                   END DO
                END DO

diff --git a/tests/QS/regtest-debug-6/ch2o_dip44.inp b/tests/QS/regtest-debug-6/ch2o_dip44.inp
@@ -1,5 +1,5 @@
 &GLOBAL
-  PRINT_LEVEL LOW
+  PRINT_LEVEL medium
   PROJECT td_dipole
   RUN_TYPE DEBUG
 &END GLOBAL
@@ -37,11 +37,11 @@
       &END MOMENTS
     &END PRINT
     &QS
-      EPS_DEFAULT 1.E-14
+      EPS_DEFAULT 1.0E-10
       METHOD GAPW
     &END QS
     &SCF
-      EPS_SCF 1.0E-7
+      EPS_SCF 1.0E-6
       MAX_SCF 20
       SCF_GUESS ATOMIC
       &OT
@@ -50,7 +50,7 @@
         STEPSIZE 0.1
       &END OT
       &OUTER_SCF
-        EPS_SCF 1.0E-7
+        EPS_SCF 1.0E-6
         MAX_SCF 20
       &END OUTER_SCF
     &END SCF
@@ -61,7 +61,7 @@
   &END DFT
   &PROPERTIES
     &TDDFPT
-      CONVERGENCE [eV] 1.0e-7
+      CONVERGENCE [eV] 1.0E-6
       EV_SHIFT 6.0
       KERNEL sTDA
       MAX_ITER 50

diff --git a/tests/QS/regtest-debug-6/ch2o_dip45.inp b/tests/QS/regtest-debug-6/ch2o_dip45.inp
@@ -1,5 +1,5 @@
 &GLOBAL
-  PRINT_LEVEL LOW
+  PRINT_LEVEL medium
   PROJECT td_dipole
   RUN_TYPE DEBUG
 &END GLOBAL
@@ -25,7 +25,7 @@
       STATE 1
     &END EXCITED_STATES
     &MGRID
-      CUTOFF 250
+      CUTOFF 200
     &END MGRID
     &POISSON
       PERIODIC NONE
@@ -38,11 +38,11 @@
       &END MOMENTS
     &END PRINT
     &QS
-      EPS_DEFAULT 1.E-14
+      EPS_DEFAULT 1.0E-10
       METHOD GAPW
     &END QS
     &SCF
-      EPS_SCF 1.0E-7
+      EPS_SCF 1.0E-6
       MAX_SCF 20
       SCF_GUESS ATOMIC
       &OT
@@ -51,7 +51,7 @@
         STEPSIZE 0.1
       &END OT
       &OUTER_SCF
-        EPS_SCF 1.0E-7
+        EPS_SCF 1.0E-6
         MAX_SCF 20
       &END OUTER_SCF
     &END SCF
@@ -62,7 +62,7 @@
   &END DFT
   &PROPERTIES
     &TDDFPT
-      CONVERGENCE [eV] 1.0e-7
+      CONVERGENCE [eV] 1.0E-6
       KERNEL FULL
       MAX_ITER 50
       NSTATES 1

diff --git a/tests/QS/regtest-debug-6/ch2o_dip46.inp b/tests/QS/regtest-debug-6/ch2o_dip46.inp
@@ -1,5 +1,5 @@
 &GLOBAL
-  PRINT_LEVEL LOW
+  PRINT_LEVEL medium
   PROJECT td_dipole
   RUN_TYPE DEBUG
 &END GLOBAL
@@ -25,7 +25,7 @@
       STATE 1
     &END EXCITED_STATES
     &MGRID
-      CUTOFF 250
+      CUTOFF 200
     &END MGRID
     &POISSON
       PERIODIC NONE
@@ -38,11 +38,11 @@
       &END MOMENTS
     &END PRINT
     &QS
-      EPS_DEFAULT 1.E-14
+      EPS_DEFAULT 1.0E-10
       METHOD GAPW
     &END QS
     &SCF
-      EPS_SCF 1.0E-7
+      EPS_SCF 1.0E-6
       MAX_SCF 20
       SCF_GUESS ATOMIC
       &OT
@@ -51,7 +51,7 @@
         STEPSIZE 0.1
       &END OT
       &OUTER_SCF
-        EPS_SCF 1.0E-7
+        EPS_SCF 1.0E-6
         MAX_SCF 20
       &END OUTER_SCF
     &END SCF
@@ -62,7 +62,7 @@
   &END DFT
   &PROPERTIES
     &TDDFPT
-      CONVERGENCE [eV] 1.0e-7
+      CONVERGENCE [eV] 1.0E-6
       KERNEL FULL
       MAX_ITER 50
       NSTATES 1

diff --git a/tests/QS/regtest-debug-6/ch2o_dip47.inp b/tests/QS/regtest-debug-6/ch2o_dip47.inp
@@ -1,5 +1,5 @@
 &GLOBAL
-  PRINT_LEVEL LOW
+  PRINT_LEVEL medium
   PROJECT td_dipole
   RUN_TYPE DEBUG
 &END GLOBAL
@@ -45,6 +45,7 @@
       &END MOMENTS
     &END PRINT
     &QS
+      EPS_DEFAULT 1.0E-10
       METHOD GAPW
     &END QS
     &SCF
@@ -68,7 +69,7 @@
   &PROPERTIES
     &TDDFPT
       ADMM_KERNEL_CORRECTION_SYMMETRIC
-      CONVERGENCE [eV] 1.0e-7
+      CONVERGENCE [eV] 1.0E-6
       KERNEL FULL
       MAX_ITER 50
       NSTATES 1

diff --git a/tests/QS/regtest-debug-6/ch2o_xc_dip44.inp b/tests/QS/regtest-debug-6/ch2o_xc_dip44.inp
@@ -1,5 +1,5 @@
 &GLOBAL
-  PRINT_LEVEL LOW
+  PRINT_LEVEL medium
   PROJECT td_dipole
   RUN_TYPE DEBUG
 &END GLOBAL
@@ -37,11 +37,11 @@
       &END MOMENTS
     &END PRINT
     &QS
-      EPS_DEFAULT 1.E-14
+      EPS_DEFAULT 1.0E-10
       METHOD GAPW_XC
     &END QS
     &SCF
-      EPS_SCF 1.0E-7
+      EPS_SCF 1.0E-6
       MAX_SCF 20
       SCF_GUESS ATOMIC
       &OT
@@ -50,7 +50,7 @@
         STEPSIZE 0.1
       &END OT
       &OUTER_SCF
-        EPS_SCF 1.0E-7
+        EPS_SCF 1.0E-6
         MAX_SCF 20
       &END OUTER_SCF
     &END SCF
@@ -61,7 +61,7 @@
   &END DFT
   &PROPERTIES
     &TDDFPT
-      CONVERGENCE [eV] 1.0e-7
+      CONVERGENCE [eV] 1.0E-6
       EV_SHIFT 6.0
       KERNEL sTDA
       MAX_ITER 50

diff --git a/tests/QS/regtest-debug-6/ch2o_xc_dip45.inp b/tests/QS/regtest-debug-6/ch2o_xc_dip45.inp
@@ -1,5 +1,5 @@
 &GLOBAL
-  PRINT_LEVEL LOW
+  PRINT_LEVEL medium
   PROJECT td_dipole
   RUN_TYPE DEBUG
 &END GLOBAL
@@ -25,7 +25,7 @@
       STATE 1
     &END EXCITED_STATES
     &MGRID
-      CUTOFF 250
+      CUTOFF 200
     &END MGRID
     &POISSON
       PERIODIC NONE
@@ -38,11 +38,11 @@
       &END MOMENTS
     &END PRINT
     &QS
-      EPS_DEFAULT 1.E-14
+      EPS_DEFAULT 1.0E-10
       METHOD GAPW_XC
     &END QS
     &SCF
-      EPS_SCF 1.0E-7
+      EPS_SCF 1.0E-6
       MAX_SCF 20
       SCF_GUESS ATOMIC
       &OT
@@ -51,7 +51,7 @@
         STEPSIZE 0.1
       &END OT
       &OUTER_SCF
-        EPS_SCF 1.0E-7
+        EPS_SCF 1.0E-6
         MAX_SCF 20
       &END OUTER_SCF
     &END SCF
@@ -62,7 +62,7 @@
   &END DFT
   &PROPERTIES
     &TDDFPT
-      CONVERGENCE [eV] 1.0e-7
+      CONVERGENCE [eV] 1.0E-6
       KERNEL FULL
       MAX_ITER 50
       NSTATES 1

diff --git a/tests/QS/regtest-debug-6/ch2o_xc_dip46.inp b/tests/QS/regtest-debug-6/ch2o_xc_dip46.inp
@@ -1,5 +1,5 @@
 &GLOBAL
-  PRINT_LEVEL LOW
+  PRINT_LEVEL medium
   PROJECT td_dipole
   RUN_TYPE DEBUG
 &END GLOBAL
@@ -38,7 +38,7 @@
       &END MOMENTS
     &END PRINT
     &QS
-      EPS_DEFAULT 1.E-10
+      EPS_DEFAULT 1.0E-10
       METHOD GAPW_XC
     &END QS
     &SCF
@@ -62,7 +62,7 @@
   &END DFT
   &PROPERTIES
     &TDDFPT
-      CONVERGENCE [eV] 1.0e-6
+      CONVERGENCE [eV] 1.0E-6
       KERNEL FULL
       MAX_ITER 50
       NSTATES 1

diff --git a/tests/QS/regtest-debug-6/ch2o_xc_dip47.inp b/tests/QS/regtest-debug-6/ch2o_xc_dip47.inp
@@ -1,5 +1,5 @@
 &GLOBAL
-  PRINT_LEVEL LOW
+  PRINT_LEVEL medium
   PROJECT td_dipole
   RUN_TYPE DEBUG
 &END GLOBAL
@@ -45,18 +45,19 @@
       &END MOMENTS
     &END PRINT
     &QS
+      EPS_DEFAULT 1.0E-10
       METHOD GAPW_XC
     &END QS
     &SCF
-      EPS_SCF 1.0E-8
+      EPS_SCF 1.0E-6
       MAX_SCF 10
       SCF_GUESS ATOMIC
       &OT
         MINIMIZER DIIS
         PRECONDITIONER FULL_SINGLE_INVERSE
       &END OT
       &OUTER_SCF
-        EPS_SCF 1.0E-8
+        EPS_SCF 1.0E-6
         MAX_SCF 10
       &END OUTER_SCF
     &END SCF
@@ -68,7 +69,7 @@
   &PROPERTIES
     &TDDFPT
       ADMM_KERNEL_CORRECTION_SYMMETRIC
-      CONVERGENCE [eV] 1.0e-7
+      CONVERGENCE [eV] 1.0E-6
       KERNEL FULL
       MAX_ITER 50
       NSTATES 1

diff --git a/tests/QS/regtest-debug-6/h2o_check1.inp b/tests/QS/regtest-debug-6/h2o_check1.inp
@@ -1,5 +1,5 @@
 &GLOBAL
-  PRINT_LEVEL LOW
+  PRINT_LEVEL medium
   PROJECT dipole
   RUN_TYPE DEBUG
 &END GLOBAL
@@ -25,6 +25,7 @@
       &END MOMENTS
     &END PRINT
     &QS
+      EPS_DEFAULT 1.0E-10
       METHOD GPW
     &END QS
     &SCF

diff --git a/tests/QS/regtest-debug-6/h2o_check2.inp b/tests/QS/regtest-debug-6/h2o_check2.inp
@@ -1,5 +1,5 @@
 &GLOBAL
-  PRINT_LEVEL LOW
+  PRINT_LEVEL medium
   PROJECT dipole
   RUN_TYPE DEBUG
 &END GLOBAL
@@ -18,6 +18,7 @@
   METHOD Quickstep
   &DFT
     &QS
+      EPS_DEFAULT 1.0E-10
       METHOD GPW
     &END QS
     &SCF