From 7edfae5780d05106ff05392e9eaa56a0133ccfce Mon Sep 17 00:00:00 2001 From: Aliaksandr Yakutovich Date: Sun, 23 Aug 2020 11:02:01 +0200 Subject: [PATCH] Fix number of nodes estimation. (#5) This is a temporary fix that let's correctly estimate the number of nodes for the CSCS supercomputers. The issue here is different nodes have more or less the same amount of RAM, so the number of CPUs can't be used as a criterion to select the number of nodes. Once the following issue is fixed: https://github.com/aiidateam/aiida-core/issues/4297, we can implement a better mechanism to auto-select the number of nodes. Co-authored-by: Carlo Pignedoli --- aiida_nanotech_empa/workflows/nanoribbon.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/aiida_nanotech_empa/workflows/nanoribbon.py b/aiida_nanotech_empa/workflows/nanoribbon.py index 0be1dd88..acadc110 100644 --- a/aiida_nanotech_empa/workflows/nanoribbon.py +++ b/aiida_nanotech_empa/workflows/nanoribbon.py @@ -383,9 +383,10 @@ def _submit_pw_calc(self, 1 + int(nkpoints * 2.4 / builder.code.computer.get_default_mpiprocs_per_machine()), int(5)) - nnodes = (1 + int( - natoms * 0.2 / - builder.code.computer.get_default_mpiprocs_per_machine())) * npools + #nnodes = (1 + int( + # natoms * 0.2 / + # builder.code.computer.get_default_mpiprocs_per_machine())) * npools + nnodes = (1 + natoms/60) * npools builder.metadata.label = label builder.metadata.options = {