Do not print restart file

cp2k · May 5, 2023 · b26fc67 · b26fc67
1 parent 36a16a9
commit b26fc67
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Showing 2 changed files with 76 additions and 71 deletions.
diff --git a/tests/HUGE_TESTS_SUPPRESSIONS b/tests/HUGE_TESTS_SUPPRESSIONS
@@ -7,9 +7,6 @@
 # Test produced 21.61 MiB of output.
 QS/regtest-kp-1/c_5.inp
 
-# Test produced 15.56 MiB of output.
-xTB/regtest-1/si_kp.inp
-
 # Test produced 13.79 MiB of output.
 Fist/regtest-12/argon_opt_cell.inp
 

diff --git a/tests/xTB/regtest-1/si_kp.inp b/tests/xTB/regtest-1/si_kp.inp
@@ -1,75 +1,83 @@
 @SET NREP 1
 &FORCE_EVAL
-  &DFT
-    &QS
-      METHOD xTB
-      &xTB
-         DO_EWALD T
-      &END XTB
-    &END QS
-    &POISSON
-      &EWALD
-       EWALD_TYPE SPME
-      &END EWALD
-    &END POISSON
-    &KPOINTS
-       SCHEME  MONKHORST-PACK  2 2 2
-    &END KPOINTS
-    &SCF
-      SCF_GUESS MOPAC
-      MAX_SCF  100
-      EPS_SCF 1.e-6
-      &MIXING
-          #METHOD DIRECT_P_MIXING
-          METHOD BROYDEN_MIXING
-          ALPHA   0.20
-          BETA    0.50
-      &END
-      &SMEAR
-         METHOD FERMI_DIRAC
-         ELECTRONIC_TEMPERATURE  1000
-      &END
-      ADDED_MOS 100
-    &END SCF
-    &PRINT
-      &KS_CSR_WRITE
-        BINARY .TRUE.
-        UPPER_TRIANGULAR .TRUE.
-        THRESHOLD 1.0E-4
-      &END
-      &S_CSR_WRITE
-        BINARY .TRUE.
-        UPPER_TRIANGULAR .TRUE.
-        THRESHOLD 1.0E-4
-      &END
-    &END
-  &END DFT
-  &SUBSYS
-    &TOPOLOGY
-      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
-    &END
-    &CELL
-      ABC 5.431 5.431 5.431
-      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
-    &END CELL
-    &COORD
-     SCALED
-     Si     0.000000    0.000000    0.000000
-     Si     0.490000    0.500000    0.000000
-     Si     0.500000    0.000000    0.500000
-     Si     0.000000    0.500000    0.500000
-     Si     0.255000    0.250000    0.250000
-     Si     0.250000    0.755000    0.750000
-     Si     0.750000    0.250000    0.755000
-     Si     0.750000    0.750000    0.255000
-    &END COORD
-  &END SUBSYS
-  STRESS_TENSOR ANALYTICAL
+ &DFT
+  &QS
+   METHOD xTB
+   &xTB
+    DO_EWALD T
+   &END XTB
+  &END QS
+  &POISSON
+   &EWALD
+    EWALD_TYPE SPME
+   &END EWALD
+  &END POISSON
+  &KPOINTS
+   SCHEME  MONKHORST-PACK  2 2 2
+  &END KPOINTS
+  &SCF
+   SCF_GUESS MOPAC
+   MAX_SCF  100
+   EPS_SCF 1.e-6
+   &MIXING
+    #METHOD DIRECT_P_MIXING
+    METHOD BROYDEN_MIXING
+    ALPHA   0.20
+    BETA    0.50
+   &END MIXING
+   &PRINT
+    &RESTART off
+    &END RESTART
+    &RESTART_HISTORY off
+    &END RESTART_HISTORY
+   &END PRINT
+   &SMEAR
+    METHOD FERMI_DIRAC
+    ELECTRONIC_TEMPERATURE  1000
+   &END SMEAR
+   ADDED_MOS 100
+  &END SCF
+  &PRINT
+   &KS_CSR_WRITE
+    BINARY .TRUE.
+    COMMON_ITERATION_LEVELS 1
+    THRESHOLD 1.0E-4
+    UPPER_TRIANGULAR .TRUE.
+   &END KS_CSR_WRITE
+   &S_CSR_WRITE
+    BINARY .TRUE.
+    COMMON_ITERATION_LEVELS 1
+    THRESHOLD 1.0E-4
+    UPPER_TRIANGULAR .TRUE.
+   &END S_CSR_WRITE
+  &END PRINT
+ &END DFT
+ &SUBSYS
+  &TOPOLOGY
+   MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
+  &END
+  &CELL
+   ABC 5.431 5.431 5.431
+   MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
+  &END CELL
+  &COORD
+   SCALED
+   Si     0.000000    0.000000    0.000000
+   Si     0.490000    0.500000    0.000000
+   Si     0.500000    0.000000    0.500000
+   Si     0.000000    0.500000    0.500000
+   Si     0.255000    0.250000    0.250000
+   Si     0.250000    0.755000    0.750000
+   Si     0.750000    0.250000    0.755000
+   Si     0.750000    0.750000    0.255000
+  &END COORD
+ &END SUBSYS
+ STRESS_TENSOR ANALYTICAL
 &END FORCE_EVAL
 &GLOBAL
-  PROJECT Si
-  RUN_TYPE GEO_OPT
-  PRINT_LEVEL LOW
+ PROJECT Si
+ RUN_TYPE GEO_OPT
+ PRINT_LEVEL LOW
 &END GLOBAL
 &MOTION
  &GEO_OPT