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+ 8.00360618588971E-001 -1.0000E-01 1.0000E-01 + -2.87343702869537E-001 -1.0000E-01 1.0000E-01 + -1.10932584095174E-001 -1.0000E-01 1.0000E-01 diff --git a/examples/cneuronet_test/in.run b/examples/cneuronet_test/in.run new file mode 100644 index 000000000..0217739e3 --- /dev/null +++ b/examples/cneuronet_test/in.run @@ -0,0 +1,29 @@ +# 3d Lennard-Jones melt + +units metal +atom_style atomic + +region box block 0 12 0 12 0 12 +boundary p p p +create_box 3 box + +create_atoms 1 single 0 0 0 units box +create_atoms 2 single 3 3 0 units box +create_atoms 3 single 3 0 3 units box + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 + +pair_style cneuronet +pair_coeff * * in.const.NN in.params.NN + +neighbor 0.3 bin + +compute 1 all pe +variable pppp equal c_1 +fix 1 all nve +fix 2 all print 1 "potential energy ${pppp}" +dump 1 all custom 1 dump.out id xs ys zs fx fy fz +run 1 +#run 2 \ No newline at end of file