diff --git a/aiida_nanotech_empa/workflows/cp2k/protocols/geo_opt_protocol.yml b/aiida_nanotech_empa/workflows/cp2k/protocols/geo_opt_protocol.yml index 4db73df..1bd0a85 100644 --- 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 index e118ae5..f5040e7 100644 --- 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 index adc6b58..50ea74f 100644 --- 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 index c487382..141f314 100644 --- 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: