Merge pull request #86 from Yi-FanLi/mti_p_path

Add an example for mti with p path
deepmodeling · Dec 30, 2024 · 12b6649 · 12b6649
2 parents 36ac51b + 19d8563
commit 12b6649
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Showing 3 changed files with 60 additions and 4 deletions.
diff --git a/dpti/mti.py b/dpti/mti.py
@@ -232,7 +232,7 @@ def make_tasks(iter_name, jdata):
                             nsteps,
                             timestep,
                             ens,
-                            temp_list[ii],
+                            temp=temp,
                             pres=pres,
                             tau_t=tau_t,
                             thermo_freq=thermo_freq,
@@ -250,7 +250,7 @@ def make_tasks(iter_name, jdata):
                             nsteps,
                             timestep,
                             ens,
-                            temp_list[ii],
+                            temp=temp,
                             pres=pres,
                             tau_t=tau_t,
                             thermo_freq=thermo_freq,
@@ -285,7 +285,7 @@ def make_tasks(iter_name, jdata):
                         nsteps,
                         timestep,
                         ens,
-                        temp_list[ii],
+                        temp=temp,
                         pres=pres,
                         tau_t=tau_t,
                         thermo_freq=thermo_freq,
@@ -303,7 +303,7 @@ def make_tasks(iter_name, jdata):
                         nsteps,
                         timestep,
                         ens,
-                        temp_list[ii],
+                        temp=temp,
                         pres=pres,
                         tau_t=tau_t,
                         thermo_freq=thermo_freq,

diff --git a/examples/mti/mti.p.json b/examples/mti/mti.p.json
@@ -0,0 +1,56 @@
+{
+    "equi_conf": "conf.lmp",
+    "copies": [
+        1,
+        1,
+        1
+    ],
+    "model": "graph.pb",
+    "job_type": "mass_ti",
+    "model_mass_map": [
+        16,
+        1
+    ],
+    "mass_scale_y": [
+        0.1,
+        0.2,
+        0.3,
+        0.4,
+        0.6,
+        1.0
+    ],
+    "nbead": [
+        8,
+        16,
+        32,
+        64,
+        64,
+        64
+    ],
+    "nnode": [
+        1,
+        1,
+        1,
+        1,
+        1,
+        1
+    ],
+    "nsteps": 1000000,
+    "dt": 0.0005,
+    "ens": "npt",
+    "path": "p",
+    "temp": 300,
+    "press": [
+        1.0,
+        2.0,
+        3.0,
+        4.0
+    ],
+    "tau_t": 0.1,
+    "tau_p": 0.5,
+    "stat_freq": 10,
+    "dump_freq": 10000,
+    "stat_skip": 10000,
+    "stat_bsize": 2000,
+    "_comment": "that's all"
+}
diff --git a/examples/mti.json → examples/mti/mti.t.json b/examples/mti.json → examples/mti/mti.t.json