pwmat:pwmlff:example:dp:si

差别

这里会显示出您选择的修订版和当前版本之间的差别。

到此差别页面的链接

--- pwmat:pwmlff:example:dp:si [2024/02/05 07:11] – 创建 pengge
+++ pwmat:pwmlff:example:dp:si [2026/07/30 04:09] (当前版本) – 外部编辑 127.0.0.1
@@ 行 1: / 行 1: @@
+~~DISCUSSION:off~~
 ====== Bulk Si system (Active Leanring) ======
@@ 行 184: / 行 185: @@
 <code json>
 {
     "recover_train":false,
     "work_dir":"work_train_dir",
     "reserve_work_dir": false,
     "train_movement_file":["MOVEMENT"],
@@ 行 200: / 行 201: @@
     "model_num" : 4,
     "atom_type":[14],
     "max_neigh_num":100,
     "model":{
         "descriptor": {
             "Rmax":6.0,
             "Rmin":0.5,
             "M2":16,
             "network_size":[25, 25, 25]
         },
         "fitting_net": {
             "network_size": [50, 50, 50, 1]
@@ 行 217: / 行 218: @@
     "optimizer":{
         "optimizer":"LKF",
         "block_size":5120,
         "kalman_lambda":0.98,
         "kalman_nue":0.99870,
         "nselect":24,
         "groupsize":6,
         "batch_size": 4,
         "epochs":20,
@@ 行 234: / 行 235: @@
         "train_virial":false,
         "train_egroup":false,
         "pre_fac_force":2.0,
         "pre_fac_etot":1.0,
         "pre_fac_ei":1.0,
         "pre_fac_virial":1.0,
         "pre_fac_egroup":0.1
         }
 }
@@ 行 317: / 行 318: @@
 <code json>
 {
     "psp_dir" : "/share/psp/NCPP-SG15-PBE",
     "struct_dir" : "/data/home/hfhuang/2_MLFF/2-DP/19-json-version/3-Si/00.initdata/Si64",
     "model_type" : "DP",
     "model_num" : 4,
     "ff_file" : ["/data/home/hfhuang/2_MLFF/2-DP/19-json-version/3-Si/01.Iter1/00.train/forcefield_0/forcefield.ff",
                 "/data/home/hfhuang/2_MLFF/2-DP/19-json-version/3-Si/01.Iter1/00.train/forcefield_1/forcefield.ff",
                 "/data/home/hfhuang/2_MLFF/2-DP/19-json-version/3-Si/01.Iter1/00.train/forcefield_2/forcefield.ff",
                 "/data/home/hfhuang/2_MLFF/2-DP/19-json-version/3-Si/01.Iter1/00.train/forcefield_3/forcefield.ff"],
     "etot_file" : "./etot.input",
     "ensemble" : "nvt",
     "temp" : [300,500,900],
     "pressure" : [1.0],
     "atom_type" : [14],
     "md_dt" : 0.001,
     "traj_step" : 100,
     "process_num" : 64,
     "lmp_nprocs" : 4,
     "num_select_per_group" : 200,
     "kspacing" : 0.16,
     "success_bar" : 0.15,
     "candidate_bar" : 0.35
     }
 </code>

pwmat/pwmlff/example/dp/si.1707117074.txt.gz · 最后更改: 2024/02/05 07:11 由 pengge