tmp commit to help Simone

aiidateam · May 5, 2023 · 09422b2 · 09422b2
1 parent decf85a
commit 09422b2
Show file tree

Hide file tree

Showing 6 changed files with 28 additions and 11 deletions.
diff --git a/daint.cscs.ch/codes/pw-7.0-hybrid.yaml b/daint.cscs.ch/codes/pw-7.0-hybrid.yaml
@@ -0,0 +1,9 @@
+label: qe-6.8-pw
+description: PW compiled for daint-gpu
+default_calc_job_plugin: quantumespresso.pw
+computer: daint-hybrid
+filepath_executable: /apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.0-CrayNvidia-21.09/bin/pw.x
+use_double_quotes: false
+prepend_text: |
+    module load QuantumESPRESSO/7.0-CrayNvidia-21.09
+append_text: ' '
diff --git a/daint.cscs.ch/hybrid/computer-configure.yaml b/daint.cscs.ch/hybrid/computer-configure.yaml
@@ -1,3 +1,14 @@
----
-safe_interval: 60
-proxy_command: ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22
+port: 22
+look_for_keys: true
+timeout: 60
+allow_agent: true
+proxy_command: ''
+compress: true
+gss_auth: false
+gss_kex: false
+gss_deleg_creds: false
+gss_host: daint.cscs.ch
+load_system_host_keys: true
+key_policy: RejectPolicy
+use_login_shell: false
+safe_interval: 10
diff --git a/daint.cscs.ch/hybrid/computer-setup.yaml b/daint.cscs.ch/hybrid/computer-setup.yaml
@@ -2,12 +2,10 @@
 label: daint-hybrid
 hostname: daint.cscs.ch
 description: Piz Daint supercomputer at CSCS Lugano, Switzerland, using the hybrid partition. HyperThreading is off
-transport: ssh
-scheduler: slurm
+transport: core.ssh
+scheduler: core.slurm
 shebang: '#!/bin/bash -l'
 mpiprocs_per_machine: 12
-num_cores_per_mpiproc: 1
-queue_name: normal
 work_dir: /scratch/snx3000/{username}/aiida/
 mpirun_command: srun -n {tot_num_mpiprocs}
 prepend_text: |
@@ -18,4 +16,5 @@ prepend_text: |
     export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
     export CRAY_CUDA_MPS=1
     ulimit -s unlimited
+    module load daint-gpu
     ### computer prepend_text end ###
diff --git a/eiger.cscs.ch/codes-installed/[email protected] b/eiger.cscs.ch/codes-installed/[email protected]
@@ -1,4 +1,3 @@
----
 label: qe-7.0-pw
 description: Quantum ESPRESSO pw.x v7.0 Compiled with CpeIntel v21.12
 default_calc_job_plugin: quantumespresso.pw
@@ -9,4 +8,4 @@ prepend_text: |
     module load QuantumESPRESSO/7.0
 
     export OMP_NUM_THREADS=1
-append_text: ' '
+append_text: ' '
diff --git a/eiger.cscs.ch/codes/pw-6.8-multicore.yaml b/eiger.cscs.ch/codes/pw-6.8-multicore.yaml
@@ -1,5 +1,5 @@
 ---
-label: pw-6.8
+label: qe-6.8-pw
 description: Quantum ESPRESSO dos.x v6.8 Compiled with CpeIntel v21.08
 input_plugin: quantumespresso.pw
 on_computer: true

diff --git a/eiger.cscs.ch/multicore-mr0/computer-configure.yaml b/eiger.cscs.ch/multicore-mr0/computer-configure.yaml
@@ -1,4 +1,3 @@
----
 port: 22
 look_for_keys: true
 timeout: 60