FORMAT
This format, down to each indentation and everything else, must be exactly replicated!
The format of each configuration in the CONFIGS file is as follows (for 4 atoms):
--------------- CONFIGURATION 1 ---------------- atom1 x1 y1 z1 fx1 fy1 fz1 atom2 x2 y2 z2 fx2 fy2 fz2 atom3 x3 y3 z3 fx3 fy3 fz3 atom4 x4 y4 z4 fx4 fy4 fz4 / Ecoh s_xx s_yy s_zz s_xy s_yz s_zx Pressure b_xx b_yy b_zz b_xy b_xz b_yz
Where atom_i is the atom type of atom_i.
x,y,z are the position coordinates.
fx, fy, fz are the force components.
Ecoh is the cohesive energy of the configuration.
s_xx, s_yy, s_zz, s_xy, s_yz, s_zx are the stress tensor components in bars
Pressure is the total pressure in bars
b_xx b_yy b_zz b_xy b_xz b_yz are the box parameters as defined here
UNITS
Currently this code uses LAMMPS metal units, described here
EXAMPLE
An example CONFIGS file with 5 configurations is shown below:
--------------- CONFIGURATION 1 ---------------- 1 0.139520000000000 5.723390000000000 5.677110000000000 -1.872950000000000 -0.763874000000000 -0.760306000000000 1 0.100670000000000 2.642300000000000 2.792500000000000 -4.540178000000000 1.527178000000000 0.209349000000000 1 2.630900000000000 5.690680000000000 2.684600000000000 2.495396000000000 -2.025017000000000 1.486297000000000 1 2.605000000000000 2.653500000000000 0.022300000000000 1.745432000000000 1.063212000000000 -1.560510000000000 1 1.347900000000000 1.398400000000000 1.516800000000000 0.338954000000000 -1.948907000000000 -2.324487000000000 1 1.285200000000000 3.997600000000000 4.128100000000000 1.571643000000000 2.568010000000000 1.772824000000000 1 4.219500000000000 1.437100000000000 4.179900000000000 -0.264686000000000 -1.370086000000000 0.664016000000000 1 4.220000000000000 4.113000000000000 1.229600000000000 0.526389000000000 0.949485000000000 0.512817000000000 / -33.112367120000002 14.19555 23.08770 24.19291 -4.93402 16.99594 -3.79093 20.49 5.760589000000000 5.760589000000000 5.760589000000000 0.000000000000000 0.000000000000000 0.000000000000000 --------------- CONFIGURATION 2 ---------------- 1 5.637090000000000 5.707200000000000 0.088730000000000 0.063178000000000 -0.559447000000000 -2.214277000000000 1 0.079830000000000 2.605500000000000 2.856300000000000 -3.120627000000000 -0.265641000000000 -1.042408000000000 1 2.850200000000000 5.756900000000000 2.801200000000000 -1.572649000000000 -1.849937000000000 -1.786999000000000 1 2.829800000000000 2.743300000000000 5.731960000000000 -0.792595000000000 1.012141000000000 -1.995425000000000 1 1.390300000000000 1.474800000000000 1.257800000000000 -0.207732000000000 -1.837298000000000 0.884890000000000 1 1.357500000000000 4.049000000000000 3.989100000000000 1.167444000000000 2.575679000000000 2.693492000000000 1 4.014500000000000 1.333200000000000 4.211700000000000 2.924146000000000 0.308249000000000 1.303367000000000 1 4.137700000000000 4.182500000000000 1.234800000000000 1.538836000000000 0.616255000000000 2.157360000000000 / -33.206400469999998 19.75664 27.75495 20.83697 47.28935 41.89520 4.58805 22.78 5.760589000000000 5.760589000000000 5.760589000000000 0.000000000000000 0.000000000000000 0.000000000000000 --------------- CONFIGURATION 3 ---------------- 1 5.619220000000000 5.644160000000000 5.705170000000000 0.625522000000000 0.734281000000000 -1.260594000000000 1 5.638910000000000 2.803100000000000 2.872800000000000 0.586084000000000 0.646125000000000 -2.477998000000000 1 2.767600000000000 5.715300000000000 2.635200000000000 -0.124698000000000 -0.726925000000000 0.935332000000000 1 2.691000000000000 2.597800000000000 5.736620000000000 3.317470000000000 3.655657000000000 -3.794354000000000 1 1.508000000000000 1.506900000000000 1.322100000000000 -4.517860000000000 -3.176613000000000 2.589515000000000 1 1.350500000000000 4.074900000000000 4.110100000000000 0.655008000000000 1.893151000000000 1.810886000000000 1 4.145200000000000 1.513300000000000 3.960500000000000 -0.739857000000000 -2.366048000000000 2.558810000000000 1 4.187200000000000 4.237900000000000 1.335700000000000 0.198333000000000 -0.659628000000000 -0.361597000000000 / -33.119782800000003 32.90765 20.54071 27.45825 44.88258 -31.63490 -33.96275 26.97 5.760589000000000 5.760589000000000 5.760589000000000 0.000000000000000 0.000000000000000 0.000000000000000 --------------- CONFIGURATION 4 ---------------- 1 5.730520000000000 5.677590000000000 0.091900000000000 -1.437296000000000 -1.550993000000000 -2.112163000000000 1 0.031690000000000 2.717500000000000 2.807400000000000 -2.931427000000000 -0.088431000000000 -0.123462000000000 1 2.852100000000000 5.760210000000000 2.670200000000000 -2.170773000000000 -1.158504000000000 0.075529000000000 1 2.804300000000000 2.773100000000000 0.099040000000000 -0.712435000000000 -1.098980000000000 -3.331608000000000 1 1.257500000000000 1.467200000000000 1.301200000000000 0.981358000000000 -1.224275000000000 0.330317000000000 1 1.345600000000000 3.994600000000000 4.149400000000000 1.405605000000000 2.777262000000000 1.812936000000000 1 4.126600000000000 1.282300000000000 4.094700000000000 1.785116000000000 0.776199000000000 2.326059000000000 1 4.029400000000000 4.115200000000000 1.404100000000000 3.079852000000000 1.567721000000000 1.022392000000000 / -33.210279800000002 17.82888 23.84966 21.02833 37.04857 53.91511 21.30431 20.90 5.760589000000000 5.760589000000000 5.760589000000000 0.000000000000000 0.000000000000000 0.000000000000000 --------------- CONFIGURATION 5 ---------------- 1 5.634490000000000 5.652510000000000 0.005670000000000 -0.623284000000000 -0.511591000000000 -1.014161000000000 1 5.649540000000000 2.866300000000000 2.729700000000000 -1.765992000000000 -1.947546000000000 -0.491099000000000 1 2.690500000000000 5.615350000000000 2.714700000000000 -0.258119000000000 -0.580084000000000 0.595682000000000 1 2.618400000000000 2.735800000000000 0.137560000000000 0.766880000000000 -0.274887000000000 -4.030058000000000 1 1.336100000000000 1.442700000000000 1.441500000000000 -1.638430000000000 -2.277303000000000 0.172660000000000 1 1.263500000000000 3.960000000000000 4.073500000000000 1.573654000000000 2.885634000000000 2.989782000000000 1 4.149700000000000 1.308600000000000 3.988800000000000 0.465318000000000 -0.031038000000000 2.244957000000000 1 4.003900000000000 3.969500000000000 1.444900000000000 1.479973000000000 2.736814000000000 -0.467763000000000 / -33.000101950000001 35.24110 19.99492 22.72426 32.51709 12.35844 25.76782 25.99 5.760589000000000 5.760589000000000 5.760589000000000 0.000000000000000 0.000000000000000 0.000000000000000