Comments (3)
Relevant calphy log file.
2023-10-25 12:59:34,666 calphy.helpers INFO ---------------input file----------------
2023-10-25 12:59:34,667 calphy.helpers INFO commented out as causes crash when we're expanding the T range after a fail run
2023-10-25 12:59:34,667 calphy.helpers INFO ------------end of input file------------
2023-10-25 12:59:34,667 calphy.helpers INFO Temperature start: 50.000000 K, temperature stop: 1000.000000 K, pressure: 0.000000 bar
2023-10-25 12:59:34,667 calphy.helpers INFO Pressure adjusted in iso
2023-10-25 12:59:34,667 calphy.helpers INFO Reference phase is solid
2023-10-25 12:59:34,667 calphy.helpers INFO Thermostat/Barostat combo for equilibration cycle is not explicitely specified
2023-10-25 12:59:34,667 calphy.helpers INFO Thermostat/Barostat combo for equilibration cycle can be specified using keyword equilibration_control
2023-10-25 12:59:34,667 calphy.helpers INFO Reference phase is solid, setting Nose-Hoover thermostat for equilibration
2023-10-25 12:59:34,667 calphy.helpers INFO Nose-Hoover thermostat damping is 0.100000
2023-10-25 12:59:34,667 calphy.helpers INFO Nose-Hoover barostat damping is 0.100000
2023-10-25 12:59:34,667 calphy.helpers INFO These values can be tuned by adding in the input file:
2023-10-25 12:59:34,667 calphy.helpers INFO nose_hoover:
2023-10-25 12:59:34,667 calphy.helpers INFO thermostat_damping: <float>
2023-10-25 12:59:34,667 calphy.helpers INFO barostat_damping: <float>
2023-10-25 12:59:34,667 calphy.helpers INFO Integration stage is done using Nose-Hoover thermostat and barostat when needed
2023-10-25 12:59:34,667 calphy.helpers INFO Thermostat damping is 0.500000
2023-10-25 12:59:34,667 calphy.helpers INFO Barostat damping is 0.100000
2023-10-25 12:59:37,602 calphy.helpers INFO Lattice: file with a=1.000000
2023-10-25 12:59:37,602 calphy.helpers INFO 336 atoms in the unit cell
2023-10-25 12:59:37,602 calphy.helpers INFO concentration:
2023-10-25 12:59:37,602 calphy.helpers INFO [1.]
2023-10-25 12:59:37,602 calphy.helpers INFO Input structure is read in from a LAMMPS data file
2023-10-25 12:59:37,603 calphy.helpers INFO 336 atoms in 1 cells on 1 cores
2023-10-25 12:59:37,603 calphy.helpers INFO pair_style: meam
2023-10-25 12:59:37,603 calphy.helpers INFO pair_coeff: * * MgAlZn.library.meam Mg Al Zn MgAlZn.parameter.meam Mg Al Zn
2023-10-25 13:03:22,488 calphy.helpers INFO At count 1 mean pressure is -1.221710 with 16.713732 vol/atom
2023-10-25 13:05:14,940 calphy.helpers INFO At count 2 mean pressure is -0.772107 with 16.713594 vol/atom
2023-10-25 13:07:07,465 calphy.helpers INFO At count 3 mean pressure is 0.469142 with 16.713719 vol/atom
2023-10-25 13:07:07,465 calphy.helpers INFO finalized vol/atom 16.713719 at pressure 0.469142
2023-10-25 13:07:07,465 calphy.helpers INFO Avg box dimensions x: 17.107000, y: 17.284000, z:18.994000
2023-10-25 13:08:59,972 calphy.helpers INFO At count 1 mean k is inf std is nan
2023-10-25 13:10:52,291 calphy.helpers INFO At count 2 mean k is inf std is nan
2023-10-25 13:12:44,792 calphy.helpers INFO At count 3 mean k is inf std is nan
2023-10-25 13:14:37,556 calphy.helpers INFO At count 4 mean k is inf std is nan
2023-10-25 13:16:30,319 calphy.helpers INFO At count 5 mean k is inf std is nan
2023-10-25 13:18:22,749 calphy.helpers INFO At count 6 mean k is inf std is nan
2023-10-25 13:20:14,855 calphy.helpers INFO At count 7 mean k is inf std is nan
from calphy.
This is the same issue as #60
from calphy.
fixed in #108
from calphy.
Related Issues (20)
- Implementations to update
- Cannot launch lammps in calphy calculation HOT 10
- Solid detection algorithm for special structure
- Solid detection algorithm for special structure
- alchemy not used in integrate_path HOT 1
- Inability to invoke "aniso" setting HOT 5
- pressure 2D list is converted to 1D when old inputstyle is autotranslated to the new one HOT 2
- question about free energy calculation and error messages HOT 1
- Run ZrCu and get error message HOT 1
- cannot use calphy for MEAM potential HOT 8
- Calphy does not use NVT HOT 1
- GPU support? HOT 1
- Add a debug module
- KeyError: 'element' HOT 6
- lattice files are overwritten when structure creation is used HOT 3
- pair_coeff for deepmd potential HOT 4
- Implement Langevin for equilibration
- Update solid-liquid distinction HOT 1
- Update to 1.3
Recommend Projects
-
React
A declarative, efficient, and flexible JavaScript library for building user interfaces.
-
Vue.js
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
-
Typescript
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
-
TensorFlow
An Open Source Machine Learning Framework for Everyone
-
Django
The Web framework for perfectionists with deadlines.
-
Laravel
A PHP framework for web artisans
-
D3
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
-
Recommend Topics
-
javascript
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
-
web
Some thing interesting about web. New door for the world.
-
server
A server is a program made to process requests and deliver data to clients.
-
Machine learning
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
-
Visualization
Some thing interesting about visualization, use data art
-
Game
Some thing interesting about game, make everyone happy.
Recommend Org
-
Facebook
We are working to build community through open source technology. NB: members must have two-factor auth.
-
Microsoft
Open source projects and samples from Microsoft.
-
Google
Google ❤️ Open Source for everyone.
-
Alibaba
Alibaba Open Source for everyone
-
D3
Data-Driven Documents codes.
-
Tencent
China tencent open source team.
from calphy.