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 18e1d9f674c73cc31c07480e7a9ab78e6c474b28..a3d06dfaa103a968a5628a9139215e2017efe52b 100644 --- a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_dpdispatcher.yaml +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_dpdispatcher.yaml @@ -17,7 +17,7 @@ scf_machine: remote_profile: email: {your-bohrium-email} password: {your-bohrium-password} - program_id: 11035 + program_id: 11622 input_data: log_file: log.scf err_file: err.scf @@ -27,7 +27,7 @@ scf_machine: disk_size: 100 scass_type: c16_m32_cpu platform: ali - image_name: registry.dp.tech/dptech/prod-415/abacus-workshop:v1.2 + image_name: registry.dp.tech/dptech/abacus:3.1.4-toolkit on_demand: 0 train_machine: dispatcher: dpdispatcher @@ -38,7 +38,7 @@ train_machine: remote_profile: email: {your-bohrium-email} password: {your-bohrium-password} - program_id: 11035 + program_id: 11622 input_data: log_file: log.train err_file: err.train @@ -48,14 +48,14 @@ train_machine: disk_size: 100 scass_type: c16_m32_cpu platform: ali - image_name: registry.dp.tech/dptech/prod-415/abacus-workshop:v1.2 + image_name: registry.dp.tech/dptech/abacus:3.1.4-toolkit on_demand: 0 dpdispatcher_resources: number_node: 1 cpu_per_node: 8 group_size: 1 source_list: [~/.bashrc] - python: "/root/miniconda3/bin/python3" # use python in path + python: "/opt/miniconda3/bin/python3" # use python in path # resources are no longer needed, and the task will use gpu automatically if there is one # other settings (these are default, can be omitted) diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus.yaml b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus.yaml index e046ea74ac88f0ac988bfb02181394445c654618..6cd519e1493714848e47751e9d18a09475d9abb5 100644 --- a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus.yaml +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus.yaml @@ -17,7 +17,7 @@ scf_abacus: coord_type: "Cartesian" #cmd args run_cmd : "mpirun" - abacus_path: "/root/abacus-develop/build/abacus" + abacus_path: "abacus" init_scf_abacus: orb_files: ["O_gga_6au_60Ry_2s2p1d.orb", "H_gga_6au_60Ry_2s1p.orb"] pp_files: ["O_ONCV_PBE-1.0.upf", "H_ONCV_PBE-1.0.upf"] @@ -35,4 +35,4 @@ init_scf_abacus: coord_type: "Cartesian" #cmd args run_cmd : "mpirun" - abacus_path: "/root/abacus-develop/build/abacus" + abacus_path: "abacus"