set ELPA for daint-gpu

nanotech-empa · Nov 15, 2023 · 1fb482f · 1fb482f
1 parent 7f6c377
commit 1fb482f
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Showing 4 changed files with 14 additions and 4 deletions.
diff --git a/aiida_nanotech_empa/workflows/cp2k/protocols/geo_opt_protocol.yml b/aiida_nanotech_empa/workflows/cp2k/protocols/geo_opt_protocol.yml
@@ -4,6 +4,7 @@ phonons:
         PRINT_LEVEL: MEDIUM
         RUN_TYPE: GEO_OPT
         WALLTIME: 600
+        ELPA_KERNEL: AVX2_BLOCK
     MOTION:
         CONSTRAINT:
             FIXED_ATOMS:
@@ -103,6 +104,7 @@ standard:
         PRINT_LEVEL: MEDIUM
         RUN_TYPE: GEO_OPT
         WALLTIME: 600
+        ELPA_KERNEL: AVX2_BLOCK
     MOTION:
         CONSTRAINT:
             FIXED_ATOMS:
@@ -202,6 +204,7 @@ low_accuracy:
         PRINT_LEVEL: MEDIUM
         RUN_TYPE: GEO_OPT
         WALLTIME: 600
+        ELPA_KERNEL: AVX2_BLOCK
     MOTION:
         CONSTRAINT:
             FIXED_ATOMS:
@@ -301,6 +304,7 @@ debug:
         PRINT_LEVEL: MEDIUM
         RUN_TYPE: GEO_OPT
         WALLTIME: 600
+        ELPA_KERNEL: AVX2_BLOCK
     MOTION:
         CONSTRAINT:
             FIXED_ATOMS:

diff --git a/aiida_nanotech_empa/workflows/cp2k/protocols/neb_protocol.yml b/aiida_nanotech_empa/workflows/cp2k/protocols/neb_protocol.yml
@@ -4,6 +4,7 @@ standard:
         PRINT_LEVEL: MEDIUM
         RUN_TYPE: BAND
         WALLTIME: 600
+        ELPA_KERNEL: AVX2_BLOCK
     MOTION:
         CONSTRAINT:
             FIXED_ATOMS:
@@ -92,6 +93,7 @@ low_accuracy:
         PRINT_LEVEL: MEDIUM
         RUN_TYPE: BAND
         WALLTIME: 600
+        ELPA_KERNEL: AVX2_BLOCK
     MOTION:
         CONSTRAINT:
             FIXED_ATOMS:
@@ -180,6 +182,7 @@ debug:
         PRINT_LEVEL: MEDIUM
         RUN_TYPE: BAND
         WALLTIME: 600
+        ELPA_KERNEL: AVX2_BLOCK
     MOTION:
         CONSTRAINT:
             FIXED_ATOMS:

diff --git a/aiida_nanotech_empa/workflows/cp2k/protocols/phonons_protocol.yml b/aiida_nanotech_empa/workflows/cp2k/protocols/phonons_protocol.yml
@@ -5,7 +5,7 @@ phonons:
         RUN_TYPE: NORMAL_MODES
         WALLTIME: 600
         PREFERRED_DIAG_LIBRARY: ELPA
-        ELPA_KERNEL: AUTO
+        ELPA_KERNEL: AVX2_BLOCK
         DBCSR:
             USE_MPI_ALLOCATOR: .FALSE.
     VIBRATIONAL_ANALYSIS:
@@ -88,7 +88,7 @@ standard:
         RUN_TYPE: NORMAL_MODES
         WALLTIME: 600
         PREFERRED_DIAG_LIBRARY: ELPA
-        ELPA_KERNEL: AUTO
+        ELPA_KERNEL: AVX2_BLOCK
         DBCSR:
             USE_MPI_ALLOCATOR: .FALSE.
     VIBRATIONAL_ANALYSIS:
@@ -171,7 +171,7 @@ low_accuracy:
         RUN_TYPE: NORMAL_MODES
         WALLTIME: 600
         PREFERRED_DIAG_LIBRARY: ELPA
-        ELPA_KERNEL: AUTO
+        ELPA_KERNEL: AVX2_BLOCK
         DBCSR:
             USE_MPI_ALLOCATOR: .FALSE.
     VIBRATIONAL_ANALYSIS:
@@ -254,7 +254,7 @@ debug:
         RUN_TYPE: NORMAL_MODES
         WALLTIME: 600
         PREFERRED_DIAG_LIBRARY: ELPA
-        ELPA_KERNEL: AUTO
+        ELPA_KERNEL: AVX2_BLOCK
         DBCSR:
             USE_MPI_ALLOCATOR: .FALSE.
     VIBRATIONAL_ANALYSIS:

diff --git a/aiida_nanotech_empa/workflows/cp2k/protocols/scf_ot_protocol.yml b/aiida_nanotech_empa/workflows/cp2k/protocols/scf_ot_protocol.yml
@@ -4,6 +4,7 @@ standard:
         PRINT_LEVEL: MEDIUM
         RUN_TYPE: ENERGY
         WALLTIME: 600
+        ELPA_KERNEL: AVX2_BLOCK
     FORCE_EVAL:
         METHOD: Quickstep
         SUBSYS:
@@ -83,6 +84,7 @@ low_accuracy:
         PRINT_LEVEL: MEDIUM
         RUN_TYPE: ENERGY
         WALLTIME: 600
+        ELPA_KERNEL: AVX2_BLOCK
     FORCE_EVAL:
         METHOD: Quickstep
         SUBSYS:
@@ -162,6 +164,7 @@ debug:
         PRINT_LEVEL: MEDIUM
         RUN_TYPE: ENERGY
         WALLTIME: 600
+        ELPA_KERNEL: AVX2_BLOCK
     FORCE_EVAL:
         METHOD: Quickstep
         SUBSYS: