From 4bb310632b244c3f28c897efabb91029e5b8f714 Mon Sep 17 00:00:00 2001 From: ouqi0711 <11346047+ouqi0711@user.noreply.gitee.com> Date: Thu, 27 Oct 2022 16:06:31 +0000 Subject: [PATCH 1/3] update ABACUS-DeePKS/water_single_lda2pbe_abacus/README.md. Signed-off-by: ouqi0711 <11346047+ouqi0711@user.noreply.gitee.com> --- .../water_single_lda2pbe_abacus/README.md | 17 +++++++++++++++-- 1 file changed, 15 insertions(+), 2 deletions(-) diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/README.md b/ABACUS-DeePKS/water_single_lda2pbe_abacus/README.md index 594d0b8..41f1c9d 100644 --- a/ABACUS-DeePKS/water_single_lda2pbe_abacus/README.md +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/README.md @@ -21,11 +21,11 @@ or directly If you want the jobs submitted to supercomputer platforms by **[DPDispatcher](https://github.com/deepmodeling/dpdispatcher)** , you need to set `dispatcher` as `"dpdispatcher"`and set `dpdispatcher_machine` and `dpdispatcher_resources` according to [DPDispatcher docs](https://dpdispatcher.readthedocs.io/) (see `machines_bohrium.yaml`). Remember to set the remote `abacus_path` (see `scf_abacus_bohrium.yaml`). Taking **[Bohrium](https://bohrium.dp.tech/)** as an example, `cd iter` and run: -`python -u -m deepks iterate machines_bohrium.yaml params.yaml systems.yaml scf_abacus_bohrium.yaml >> log.iter 2> err.iter` +`python -u -m deepks iterate machines_dpdispatcher.yaml params.yaml systems.yaml scf_abacus.yaml >> log.iter 2> err.iter` or directly -`cd iter && bash run.sh` +`cd iter && bash run_dpdispatcher.sh` ## Prameters for ABACUS ABACUS parameters are specified in `scf_abacus.yaml`. These parameters can be divided into 3 categories: @@ -103,4 +103,17 @@ For each iteration, each sub-step would correspond to a row in `RECORD` file, us One can check `iter.*/00.scf/log.data` for stats of SCF results, `iter*/01.train/log.train` for training curve and `iter*/01.train/log.test` for model prediction of $E_\delta$ (e_delta). + +## Note +You may need to modify deepks-kit as follows: + +``` +cd ~/deepks-kit/deepks/iterate +sed -i -e 's/{run_cmd} -n {task_per_node} / /g' template_abacus.py +cd ../.. +pip install . +``` + + + \ No newline at end of file -- Gitee From 5c502f3d8e1fec9edb5a0919051c0248e0e3d21a Mon Sep 17 00:00:00 2001 From: ouqi0711 <11346047+ouqi0711@user.noreply.gitee.com> Date: Thu, 27 Oct 2022 16:51:32 +0000 Subject: [PATCH 2/3] update ABACUS-DeePKS/water_single_lda2pbe_abacus/README.md. Signed-off-by: ouqi0711 <11346047+ouqi0711@user.noreply.gitee.com> --- ABACUS-DeePKS/water_single_lda2pbe_abacus/README.md | 9 --------- 1 file changed, 9 deletions(-) diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/README.md b/ABACUS-DeePKS/water_single_lda2pbe_abacus/README.md index 41f1c9d..20eb835 100644 --- a/ABACUS-DeePKS/water_single_lda2pbe_abacus/README.md +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/README.md @@ -104,15 +104,6 @@ For each iteration, each sub-step would correspond to a row in `RECORD` file, us One can check `iter.*/00.scf/log.data` for stats of SCF results, `iter*/01.train/log.train` for training curve and `iter*/01.train/log.test` for model prediction of $E_\delta$ (e_delta). -## Note -You may need to modify deepks-kit as follows: - -``` -cd ~/deepks-kit/deepks/iterate -sed -i -e 's/{run_cmd} -n {task_per_node} / /g' template_abacus.py -cd ../.. -pip install . -``` -- Gitee From c36b2f86a8d482ddd8ded39f8127d22d18d3f755 Mon Sep 17 00:00:00 2001 From: ouqi0711 <11346047+ouqi0711@user.noreply.gitee.com> Date: Thu, 27 Oct 2022 16:52:18 +0000 Subject: [PATCH 3/3] update ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_dpdispatcher.yaml. Signed-off-by: ouqi0711 <11346047+ouqi0711@user.noreply.gitee.com> --- .../iter/machines_dpdispatcher.yaml | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_dpdispatcher.yaml b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_dpdispatcher.yaml index 269db72..d5cf515 100644 --- a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_dpdispatcher.yaml +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_dpdispatcher.yaml @@ -2,11 +2,11 @@ # should be used together with systems.yaml and params.yaml scf_machine: resources: - task_per_node: 4 + task_per_node: 8 dispatcher: dpdispatcher dpdispatcher_resources: number_node: 1 - cpu_per_node: 8 + cpu_per_node: 16 group_size: 100 source_list: [/opt/intel/oneapi/setvars.sh] sub_size: 1 @@ -25,7 +25,7 @@ scf_machine: grouped: true job_name: deepks-scf disk_size: 100 - scass_type: c8_m8_cpu + scass_type: c16_m32_cpu platform: ali image_name: abacus-workshop on_demand: 0 @@ -46,7 +46,7 @@ train_machine: grouped: true job_name: deepks-train disk_size: 100 - scass_type: c8_m8_cpu + scass_type: c16_m32_cpu platform: ali image_name: abacus-workshop on_demand: 0 -- Gitee