diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/README.md b/ABACUS-DeePKS/water_single_lda2pbe_abacus/README.md index 594d0b8daf041b35af51f62c0a35ef9bd8e21053..20eb83574d9cc689bccd44dca876c577159ca344 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 +103,8 @@ 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). + + + + \ No newline at end of file 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 269db7242ce9e1afa9065b8e0a6164fa8ba87843..d5cf515b08974984195da2fc7b7075171c9e24d5 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