799fb284c8
- add a "warn no/yes" keyword/value pair to allow turning of the convergence warning - add a scalar compute to retrieve the number of QEq itration from the fix - update the buck example input to run all QEq methods from a common restart - document changes
69 lines
1.3 KiB
Plaintext
69 lines
1.3 KiB
Plaintext
# This example demonstrates the use of various fix qeq variants with
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# a pair style using charges, in this case pair_style buck/coul/long
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units metal
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atom_style charge
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read_data data.aC
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#replicate 2 2 2
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pair_style buck/coul/long 12.0
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pair_coeff 2 2 1388.77 .3623188 175.0
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pair_coeff 1 2 18003 .2052124 133.5381
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pair_coeff 1 1 0 .1 0
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fix 2 all qeq/shielded 1 10 1.0e-20 10 param.qeq2
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include buck.inc
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velocity all create 300.0 1281937
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run 0 post no
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write_restart qeq.restart
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clear
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print "Using fix qeq/point"
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read_restart qeq.restart
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fix 2 all qeq/point 1 10 1.0e-6 100 param.qeq2
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include buck.inc
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run 100
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clear
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print "Using fix qeq/shielded"
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read_restart qeq.restart
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fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2
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include buck.inc
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run 100
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clear
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print "Using fix qeq/slater"
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read_restart qeq.restart
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fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2
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include buck.inc
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run 100
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clear
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print "Using fix qeq/dynamic"
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read_restart qeq.restart
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fix 2 all qeq/dynamic 1 10 1.0e-3 100 param.qeq2
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include buck.inc
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run 100
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clear
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print "Using fix qeq/fire"
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read_restart qeq.restart
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fix 2 all qeq/fire 1 10 1.0e-3 100 param.qeq2
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include buck.inc
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run 100
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