Dear all,
I use ‘fix box/relax’ to obtain desired pressure at the end of minimization. My input and log file are in attachment.
The following is from my input:
min_style cg
min_modify line quadratic
minimize 1e-100 1e-120 10000000 100000000 first minimize to get proper initial configuration
fix 1 all box/relax aniso 0 0 NULL vmax 0.001
minimize 1e-100 1e-120 10000000 100000000 second minimize to obtain energy minimum
I can’t think through one thing:
At the beginning of second minimization, why lz jumps to a small value.
Following is from log file:
Step Temp PotEng Lx Ly Lz Pxx Pyy Pzz Pxy Pxz Pyz
411 0 -19007.596 43.4669 5.7699913 327.66713 -820.57836 -932.49091 -7.0329909e-08 5.3651166e-10 1.2124686e-08 7.2056297e-09
Loop time of 11.8872 on 1 procs for 411 steps with 4844 atoms
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fix 1 all box/relax aniso 0 0 NULL vmax 0.001
minimize 1e-100 1e-120 10000000 100000000
Memory usage per processor = 7.09226 Mbytes
Step Temp PotEng Lx Ly Lz Pxx Pyy Pzz Pxy Pxz Pyz
411 0 -19007.596 43.4669 5.7699913 327.14627 -821.88483 -933.97556 -7.057336e-08 5.2511978e-10 1.2135792e-08 7.1956755e-09
Box size lx,ly decrease gradually in second minimization to achieve zero pxx,pyy, since no further constraints to free z surface, lz keeps the same value in second minimization. Why the jump??
Any one has a clue of it?
Best,
Weina
log.s1_relax2 (17.5 KB)
f_relax.in (655 Bytes)