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).
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).

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