Water PBE400 dataset
The water PBE400 dataset contains ab initio MD simulations of 32 independent 64-molecule water samples at T=400K. A simulation consists of 120 runs of approximately 0.5 ps each, amounting to a total simulation time of approximately 58 ps for each sample. Samples are labeled s0000-s0031. Runs are labeled md001-md120. The cumulative simulation time is 32 * 58 ps ~ 1.86 ns. The equilibration phase is included in the dataset.The PBE400 simulations are described in the following open-access article:
W. Dawson and F. Gygi, J. Chem. Phys. 148, 124501 (2018).
https://doi.org/10.1063/1.5018116
- Kohn-Sham energy
- Kohn-Sham energy averaged over 0.5 ps intervals
- Velocity power spectrum
- Power spectrum of atomic velocities
- gOO(r) data
- gOO(r) pair correlation functions
- MD simulation data
- MD output files and xyz trajectory files
- Restart files
- Restart files containing the first <atomset> configuration of each run (files can be loaded remotely using the Qbox load command).
- Pseudopotentials
PBE400 subsets
Subsets of various sizes are provided for further analysis in both XML and xyz formats. Each configuration is taken form the first step of an mdNNN run. The following table lists the runs and samples used to build the subset. The time lag between configurations is also provided. Subsets PBE400_4, PBE400_8, PBE400_16 and PBE400_32 consist of configurations taken from independent samples (time lag value N/A). Analysis of the autocorrelation function of the energy indicates that configurations separated by less than ~1.5 ps are likely correlated (subsets PBE400_1440, PBE400_2880).| Name | File | #config | Runs | Samples | Lag (ps) |
|---|---|---|---|---|---|
| PBE400_4 | pbe400_4.tgz | 4 | md120 | s00{00,08,16,24} | N/A |
| PBE400_8 | pbe400_8.tgz | 8 | md120 | s00{00,04,...,24,28} | N/A |
| PBE400_16 | pbe400_16.tgz | 16 | md120 | s00{00,02,...,28,30} | N/A |
| PBE400_32 | pbe400_32.tgz | 32 | md120 | s0000-s0031 | N/A |
| PBE400_64 | pbe400_64.tgz | 64 | md{060,120} | s0000-s0031 | 30 |
| PBE400_128 | pbe400_128.tgz | 128 | md{030,060,090,120} | s0000-s0031 | 15 |
| PBE400_192 | pbe400_192.tgz | 192 | md{045,060,...,105,120} | s0000-s0031 | 7.5 |
| PBE400_256 | pbe400_256.tgz | 256 | md{036,048,...,108,120} | s0000-s0031 | 6.0 |
| PBE400_384 | pbe400_384.tgz | 384 | md{032,040,...,112,120} | s0000-s0031 | 4.0 |
| PBE400_512 | pbe400_512.tgz | 512 | md{030,036,...,114,120} | s0000-s0031 | 3.0 |
| PBE400_576 | pbe400_576.tgz | 576 | md{035,040,...,115,120} | s0000-s0031 | 2.5 |
| PBE400_736 | pbe400_736.tgz | 736 | md{032,036,...,116,120} | s0000-s0031 | 2.0 |
| PBE400_960 | pbe400_960.tgz | 960 | md{033,036,...,117,120} | s0000-s0031 | 1.5 |
| PBE400_1440 | pbe400_1440.tgz | 1440 | md{032,034,...,118,120} | s0000-s0031 | 1.0 |
| PBE400_2880 | pbe400_2880.tgz | 2880 | md031-md120 | s0000-s0031 | 0.5 |