elpa protocol in global

nanotech-empa · Jul 18, 2024 · 7994364 · 7994364
1 parent 6c31161
commit 7994364
Showing 1 changed file with 9 additions and 0 deletions.
diff --git a/aiida_nanotech_empa/workflows/cp2k/protocols/gw_protocols.yml b/aiida_nanotech_empa/workflows/cp2k/protocols/gw_protocols.yml
@@ -93,6 +93,7 @@ gpw_std_scf_step:
       CELL:
         PERIODIC: NONE
   GLOBAL:
+    ELPA_KERNEL: AVX2_BLOCK2
     RUN_TYPE: ENERGY
     PRINT_LEVEL: MEDIUM
     EXTENDED_FFT_LENGTHS: ''
@@ -143,6 +144,7 @@ gpw_std_gw_step:
       CELL:
         PERIODIC: NONE
   GLOBAL:
+    ELPA_KERNEL: AVX2_BLOCK2
     RUN_TYPE: ENERGY
     PRINT_LEVEL: MEDIUM
     EXTENDED_FFT_LENGTHS: ''
@@ -197,6 +199,7 @@ gpw_std_ic_step:
       CELL:
         PERIODIC: NONE
   GLOBAL:
+    ELPA_KERNEL: AVX2_BLOCK2
     RUN_TYPE: ENERGY
     PRINT_LEVEL: MEDIUM
     EXTENDED_FFT_LENGTHS: ''
@@ -236,6 +239,7 @@ gapw_std_scf_step:
       CELL:
         PERIODIC: NONE
   GLOBAL:
+    ELPA_KERNEL: AVX2_BLOCK2
     RUN_TYPE: ENERGY
     PRINT_LEVEL: MEDIUM
     EXTENDED_FFT_LENGTHS: ''
@@ -284,6 +288,7 @@ gapw_std_gw_step:
       CELL:
         PERIODIC: NONE
   GLOBAL:
+    ELPA_KERNEL: AVX2_BLOCK2
     RUN_TYPE: ENERGY
     PRINT_LEVEL: MEDIUM
     EXTENDED_FFT_LENGTHS: ''
@@ -337,6 +342,7 @@ gapw_std_ic_step:
       CELL:
         PERIODIC: NONE
   GLOBAL:
+    ELPA_KERNEL: AVX2_BLOCK2
     RUN_TYPE: ENERGY
     PRINT_LEVEL: MEDIUM
     EXTENDED_FFT_LENGTHS: ''
@@ -376,6 +382,7 @@ gapw_hq_scf_step:
       CELL:
         PERIODIC: NONE
   GLOBAL:
+    ELPA_KERNEL: AVX2_BLOCK2
     RUN_TYPE: ENERGY
     PRINT_LEVEL: MEDIUM
     EXTENDED_FFT_LENGTHS: ''
@@ -424,6 +431,7 @@ gapw_hq_gw_step:
       CELL:
         PERIODIC: NONE
   GLOBAL:
+    ELPA_KERNEL: AVX2_BLOCK2
     RUN_TYPE: ENERGY
     PRINT_LEVEL: MEDIUM
     EXTENDED_FFT_LENGTHS:  ''
@@ -477,6 +485,7 @@ gapw_hq_ic_step:
       CELL:
         PERIODIC: NONE
   GLOBAL:
+    ELPA_KERNEL: AVX2_BLOCK2
     RUN_TYPE: ENERGY
     PRINT_LEVEL: MEDIUM
     EXTENDED_FFT_LENGTHS: ''