forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10459 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
9e639c529d
commit
137702f471
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@ -92,7 +92,7 @@ undump d1
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#
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# TEST 4: Edge histogram tests
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#
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compute v1 type2 voronoi/atom edge_histo 6
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compute v1 type2 voronoi/atom edge_histo 8
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thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
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run 1
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variable t4a equal (abs(c_v1[4]-12000)+c_v1[1]+c_v1[2]+c_v1[3]+c_v1[5]+c_v1[6]+c_v1[7])/120
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@ -150,6 +150,5 @@ uncompute v1
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uncompute r0
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undump d1
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# All tests done
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print TEST_DONE
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@ -0,0 +1,368 @@
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LAMMPS (17 Jun 2013)
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# Test of Kawasaki Dynamics on LJ test system
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units metal
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#newton off
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boundary p p p
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lattice fcc 1 origin 0.25 0.25 0.25
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Lattice spacing in x,y,z = 1 1 1
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atom_style atomic
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atom_modify sort 0 0.0
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region box block 0 10 0 10 0 10
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create_box 2 box
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Created orthogonal box = (0 0 0) to (10 10 10)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box basis 1 2
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Created 4000 atoms
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mass 1 50
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mass 2 50
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pair_style lj/cut 2.0
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pair_coeff 1 1 0.0 1.0
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pair_coeff 1 2 0.0 1.0
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pair_coeff 2 2 0.0 1.0
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neighbor 0.3 bin
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neigh_modify delay 10
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# set the cut-off to 2.5x the cutoff from the potential
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communicate single cutoff 5.0
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# atom radii per type
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variable r atom (type==1)*0.1+(type==2)*0.3
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# groups
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group type1 type 1
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3000 atoms in group type1
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group type2 type 2
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1000 atoms in group type2
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thermo 1
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# reduce computes
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#compute r1 type1 reduce sum c_v1[1]
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#compute r2 type2 reduce sum c_v1[1]
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#compute v1 all voronoi/atom radius v_r
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#
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# TEST 1: Sum of all voronoi cells is the simulation cell volume
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#
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compute v1 all voronoi/atom
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dump d1 all custom 1 dump.voro id type x y z c_v1[1] c_v1[2]
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compute r0 all reduce sum c_v1[1]
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thermo_style custom c_r0
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variable t1 equal c_r0
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run 0
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WARNING: No fixes defined, atoms won't move (../verlet.cpp:54)
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Memory usage per processor = 9.50465 Mbytes
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r0
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1000
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Loop time of 1.19209e-06 on 1 procs for 0 steps with 4000 atoms
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Pair time (%) = 0 (0)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0 (0)
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Outpt time (%) = 0 (0)
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Other time (%) = 1.19209e-06 (100)
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Nlocal: 4000 ave 4000 max 4000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 28000 ave 28000 max 28000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 400000 ave 400000 max 400000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 400000
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Ave neighs/atom = 100
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Neighbor list builds = 0
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Dangerous builds = 0
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print "TEST_1 $(round(abs(v_t1-1000)/10))% Error. Sum of all voronoi cells is the simulation cell volume"
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TEST_1 0% Error. Sum of all voronoi cells is the simulation cell volume
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uncompute v1
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uncompute r0
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undump d1
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#
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# TEST 2: Sum of all only_group voronoi cells is the simulation cell volume
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#
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compute v1 type2 voronoi/atom only_group
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dump d1 all custom 1 dump.voro id type x y z c_v1[1] c_v1[2]
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compute r0 type2 reduce sum c_v1[1]
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compute r1 type1 reduce sum c_v1[1]
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thermo_style custom c_r0 c_r1
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variable t2a equal c_r0
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variable t2b equal c_r1
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run 0
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WARNING: No fixes defined, atoms won't move (../verlet.cpp:54)
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Memory usage per processor = 9.50465 Mbytes
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r0 r1
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1000 0
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Loop time of 0 on 1 procs for 0 steps with 4000 atoms
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Pair time (%) = 0 (0)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0 (0)
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Outpt time (%) = 0 (0)
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Other time (%) = 0 (0)
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Nlocal: 4000 ave 4000 max 4000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 28000 ave 28000 max 28000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 400000 ave 400000 max 400000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 400000
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Ave neighs/atom = 100
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Neighbor list builds = 0
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Dangerous builds = 0
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print "TEST_2a $(round(abs(v_t2a-1000)/10))% Error. Sum of all only_group voronoi cells is the simulation cell volume"
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TEST_2a 0% Error. Sum of all only_group voronoi cells is the simulation cell volume
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print "TEST_2b $(round(v_t2b/10))% Error. Sum of all only_group not included voronoi cells is zero"
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TEST_2b 0% Error. Sum of all only_group not included voronoi cells is zero
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uncompute v1
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uncompute r0
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uncompute r1
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undump d1
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#
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# TEST 3: Sum of all radius voronoi cells is the simulation cell volume
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#
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compute v1 all voronoi/atom radius v_r
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dump d1 all custom 1 dump.voro id type x y z c_v1[1] c_v1[2]
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compute r0 all reduce sum c_v1[1]
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thermo_style custom c_r0
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variable t3 equal c_r0
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run 0
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WARNING: No fixes defined, atoms won't move (../verlet.cpp:54)
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Memory usage per processor = 9.50465 Mbytes
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r0
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1000
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Loop time of 9.53674e-07 on 1 procs for 0 steps with 4000 atoms
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Pair time (%) = 0 (0)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0 (0)
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Outpt time (%) = 0 (0)
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Other time (%) = 9.53674e-07 (100)
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Nlocal: 4000 ave 4000 max 4000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 28000 ave 28000 max 28000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 400000 ave 400000 max 400000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 400000
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Ave neighs/atom = 100
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Neighbor list builds = 0
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Dangerous builds = 0
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print "TEST_3 $(round(abs(v_t3-1000)/10))% Error. Sum of all radius voronoi cells is the simulation cell volume"
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TEST_3 0% Error. Sum of all radius voronoi cells is the simulation cell volume
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uncompute v1
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uncompute r0
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undump d1
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#
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# TEST 4: Edge histogram tests
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#
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compute v1 type2 voronoi/atom edge_histo 8
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thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
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run 1
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WARNING: No fixes defined, atoms won't move (../verlet.cpp:54)
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Memory usage per processor = 8.07029 Mbytes
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v1[1] v1[2] v1[3] v1[4] v1[5] v1[6] v1[7]
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0 0 0 12000 0 0 0
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0 0 0 12000 0 0 0
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Loop time of 0.781288 on 1 procs for 1 steps with 4000 atoms
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Pair time (%) = 0.00799012 (1.02269)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000320911 (0.0410747)
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Outpt time (%) = 0.772875 (98.9232)
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Other time (%) = 0.000101805 (0.0130304)
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Nlocal: 4000 ave 4000 max 4000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 28000 ave 28000 max 28000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 400000 ave 400000 max 400000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 400000
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Ave neighs/atom = 100
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Neighbor list builds = 0
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Dangerous builds = 0
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variable t4a equal (abs(c_v1[4]-12000)+c_v1[1]+c_v1[2]+c_v1[3]+c_v1[5]+c_v1[6]+c_v1[7])/120
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print "TEST_4a $(round(v_t4a))% Error. Edge histogram of a simple cubic lattice (6 sides. 4 edges per side)"
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TEST_4a 0% Error. Edge histogram of a simple cubic lattice (6 sides. 4 edges per side)
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uncompute v1
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compute v1 all voronoi/atom edge_histo 8
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thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
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run 1
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WARNING: No fixes defined, atoms won't move (../verlet.cpp:54)
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Memory usage per processor = 8.07029 Mbytes
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v1[1] v1[2] v1[3] v1[4] v1[5] v1[6] v1[7]
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0 0 0 48000 0 0 0
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0 0 0 48000 0 0 0
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Loop time of 0.80266 on 1 procs for 1 steps with 4000 atoms
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Pair time (%) = 0.00799513 (0.996079)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000322819 (0.0402186)
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Outpt time (%) = 0.794241 (98.9511)
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Other time (%) = 0.000101089 (0.0125943)
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Nlocal: 4000 ave 4000 max 4000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 28000 ave 28000 max 28000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 400000 ave 400000 max 400000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 400000
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Ave neighs/atom = 100
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Neighbor list builds = 0
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Dangerous builds = 0
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variable t4b equal (abs(c_v1[4]-48000)+c_v1[1]+c_v1[2]+c_v1[3]+c_v1[5]+c_v1[6]+c_v1[7])/480
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print "TEST_4b $(round(v_t4b))% Error. Edge histogram of a face centered cubic lattice (12 sides. 4 edges per side)"
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TEST_4b 0% Error. Edge histogram of a face centered cubic lattice (12 sides. 4 edges per side)
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uncompute v1
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# perturbed fcc lattice
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displace_atoms all random 0.01 0.01 0.01 31423
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compute v1 all voronoi/atom edge_histo 8 edge_threshold 0.1
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thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
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run 1
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WARNING: No fixes defined, atoms won't move (../verlet.cpp:54)
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Memory usage per processor = 8.07029 Mbytes
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v1[1] v1[2] v1[3] v1[4] v1[5] v1[6] v1[7]
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0 0 0 48000 0 0 0
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0 0 0 48000 0 0 0
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Loop time of 0.845146 on 1 procs for 1 steps with 4000 atoms
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Pair time (%) = 0.00830793 (0.983018)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000324011 (0.0383379)
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Outpt time (%) = 0.836411 (98.9665)
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Other time (%) = 0.000102997 (0.0121869)
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Nlocal: 4000 ave 4000 max 4000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 28000 ave 28000 max 28000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 400000 ave 400000 max 400000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 400000
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Ave neighs/atom = 100
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Neighbor list builds = 0
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Dangerous builds = 0
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variable t4c equal (abs(c_v1[4]-48000)+c_v1[1]+c_v1[2]+c_v1[3]+c_v1[5]+c_v1[6]+c_v1[7])/480
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print "TEST_4c $(round(v_t4c))% Error. Edge histogram of a perturbed face centered cubic lattice with edge_threshold"
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TEST_4c 0% Error. Edge histogram of a perturbed face centered cubic lattice with edge_threshold
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uncompute v1
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# bcc lattice
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delete_atoms group all
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Deleted 4000 atoms, new total = 0
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lattice bcc 1 origin 0.25 0.25 0.25
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Lattice spacing in x,y,z = 1 1 1
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create_atoms 1 box
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Created 2000 atoms
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compute v1 all voronoi/atom edge_histo 8
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thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
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run 1
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WARNING: No fixes defined, atoms won't move (../verlet.cpp:54)
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Memory usage per processor = 8.07029 Mbytes
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v1[1] v1[2] v1[3] v1[4] v1[5] v1[6] v1[7]
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0 0 0 12000 0 16000 0
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0 0 0 12000 0 16000 0
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Loop time of 0.359532 on 1 procs for 1 steps with 2000 atoms
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Pair time (%) = 0.00208998 (0.581305)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000163794 (0.0455574)
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Outpt time (%) = 0.357227 (99.3589)
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Other time (%) = 5.126e-05 (0.0142574)
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Nlocal: 2000 ave 2000 max 2000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 14000 ave 14000 max 14000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 112000 ave 112000 max 112000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 112000
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Ave neighs/atom = 56
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Neighbor list builds = 0
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Dangerous builds = 0
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variable t4d equal (abs(c_v1[4]-12000)+abs(c_v1[6]-16000)+c_v1[1]+c_v1[2]+c_v1[3]+c_v1[5]+c_v1[7])/280
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print "TEST_4d $(round(v_t4d))% Error. Edge histogram of a body centered cubic lattice (truncated octahedron, 6 sides with 4 edges, 8 sides with 6 edges)"
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TEST_4d 0% Error. Edge histogram of a body centered cubic lattice (truncated octahedron, 6 sides with 4 edges, 8 sides with 6 edges)
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uncompute v1
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# restore fcc lattice
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delete_atoms group all
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Deleted 2000 atoms, new total = 0
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lattice fcc 1 origin 0.25 0.25 0.25
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Lattice spacing in x,y,z = 1 1 1
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create_atoms 1 box basis 1 2
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Created 4000 atoms
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#
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# TEST 5: Sum of all voronoi cells is the triclinic simulation cell volume
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#
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# switch to triclinic box
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change_box all triclinic
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triclinic box = (0 0 0) to (10 10 10) with tilt (0 0 0)
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change_box all xy final 5.0 remap units box
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triclinic box = (0 0 0) to (10 10 10) with tilt (5 0 0)
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compute v1 all voronoi/atom
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dump d1 all custom 1 dump.voro id type x y z c_v1[1] c_v1[2]
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compute r0 all reduce sum c_v1[1]
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thermo_style custom c_r0
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variable t5 equal c_r0
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run 0
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WARNING: No fixes defined, atoms won't move (../verlet.cpp:54)
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Memory usage per processor = 9.9792 Mbytes
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r0
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1000
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Loop time of 9.53674e-07 on 1 procs for 0 steps with 4000 atoms
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Pair time (%) = 0 (0)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0 (0)
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Outpt time (%) = 0 (0)
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Other time (%) = 9.53674e-07 (100)
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Nlocal: 4000 ave 4000 max 4000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 29600 ave 29600 max 29600 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 432000 ave 432000 max 432000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 432000
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Ave neighs/atom = 108
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Neighbor list builds = 0
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Dangerous builds = 0
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print "TEST_5 $(round((v_t5-1000)/10))% Error. Sum of all voronoi cells is the triclinic simulation cell volume"
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TEST_5 0% Error. Sum of all voronoi cells is the triclinic simulation cell volume
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uncompute v1
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uncompute r0
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undump d1
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# All tests done
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print TEST_DONE
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TEST_DONE
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@ -0,0 +1,368 @@
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LAMMPS (17 Jun 2013)
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# Test of Kawasaki Dynamics on LJ test system
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units metal
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#newton off
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boundary p p p
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lattice fcc 1 origin 0.25 0.25 0.25
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Lattice spacing in x,y,z = 1 1 1
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atom_style atomic
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atom_modify sort 0 0.0
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region box block 0 10 0 10 0 10
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create_box 2 box
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Created orthogonal box = (0 0 0) to (10 10 10)
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1 by 2 by 2 MPI processor grid
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create_atoms 1 box basis 1 2
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Created 4000 atoms
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mass 1 50
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mass 2 50
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pair_style lj/cut 2.0
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pair_coeff 1 1 0.0 1.0
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pair_coeff 1 2 0.0 1.0
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pair_coeff 2 2 0.0 1.0
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neighbor 0.3 bin
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neigh_modify delay 10
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# set the cut-off to 2.5x the cutoff from the potential
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||||
communicate single cutoff 5.0
|
||||
|
||||
# atom radii per type
|
||||
variable r atom (type==1)*0.1+(type==2)*0.3
|
||||
|
||||
# groups
|
||||
group type1 type 1
|
||||
3000 atoms in group type1
|
||||
group type2 type 2
|
||||
1000 atoms in group type2
|
||||
|
||||
thermo 1
|
||||
# reduce computes
|
||||
#compute r1 type1 reduce sum c_v1[1]
|
||||
#compute r2 type2 reduce sum c_v1[1]
|
||||
|
||||
#compute v1 all voronoi/atom radius v_r
|
||||
|
||||
|
||||
#
|
||||
# TEST 1: Sum of all voronoi cells is the simulation cell volume
|
||||
#
|
||||
compute v1 all voronoi/atom
|
||||
dump d1 all custom 1 dump.voro id type x y z c_v1[1] c_v1[2]
|
||||
compute r0 all reduce sum c_v1[1]
|
||||
thermo_style custom c_r0
|
||||
variable t1 equal c_r0
|
||||
run 0
|
||||
WARNING: No fixes defined, atoms won't move (../verlet.cpp:54)
|
||||
Memory usage per processor = 5.0468 Mbytes
|
||||
r0
|
||||
1000
|
||||
Loop time of 2.14577e-06 on 4 procs for 0 steps with 4000 atoms
|
||||
|
||||
Pair time (%) = 0 (0)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0 (0)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 2.14577e-06 (100)
|
||||
|
||||
Nlocal: 1000 ave 1000 max 1000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 17000 ave 17000 max 17000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 100000 ave 100000 max 100000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 400000
|
||||
Ave neighs/atom = 100
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
print "TEST_1 $(round(abs(v_t1-1000)/10))% Error. Sum of all voronoi cells is the simulation cell volume"
|
||||
TEST_1 0% Error. Sum of all voronoi cells is the simulation cell volume
|
||||
uncompute v1
|
||||
uncompute r0
|
||||
undump d1
|
||||
|
||||
#
|
||||
# TEST 2: Sum of all only_group voronoi cells is the simulation cell volume
|
||||
#
|
||||
compute v1 type2 voronoi/atom only_group
|
||||
dump d1 all custom 1 dump.voro id type x y z c_v1[1] c_v1[2]
|
||||
compute r0 type2 reduce sum c_v1[1]
|
||||
compute r1 type1 reduce sum c_v1[1]
|
||||
thermo_style custom c_r0 c_r1
|
||||
variable t2a equal c_r0
|
||||
variable t2b equal c_r1
|
||||
run 0
|
||||
WARNING: No fixes defined, atoms won't move (../verlet.cpp:54)
|
||||
Memory usage per processor = 5.0468 Mbytes
|
||||
r0 r1
|
||||
1000 0
|
||||
Loop time of 2.98023e-06 on 4 procs for 0 steps with 4000 atoms
|
||||
|
||||
Pair time (%) = 0 (0)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0 (0)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 2.98023e-06 (100)
|
||||
|
||||
Nlocal: 1000 ave 1000 max 1000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 17000 ave 17000 max 17000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 100000 ave 100000 max 100000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 400000
|
||||
Ave neighs/atom = 100
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
print "TEST_2a $(round(abs(v_t2a-1000)/10))% Error. Sum of all only_group voronoi cells is the simulation cell volume"
|
||||
TEST_2a 0% Error. Sum of all only_group voronoi cells is the simulation cell volume
|
||||
print "TEST_2b $(round(v_t2b/10))% Error. Sum of all only_group not included voronoi cells is zero"
|
||||
TEST_2b 0% Error. Sum of all only_group not included voronoi cells is zero
|
||||
uncompute v1
|
||||
uncompute r0
|
||||
uncompute r1
|
||||
undump d1
|
||||
|
||||
#
|
||||
# TEST 3: Sum of all radius voronoi cells is the simulation cell volume
|
||||
#
|
||||
compute v1 all voronoi/atom radius v_r
|
||||
dump d1 all custom 1 dump.voro id type x y z c_v1[1] c_v1[2]
|
||||
compute r0 all reduce sum c_v1[1]
|
||||
thermo_style custom c_r0
|
||||
variable t3 equal c_r0
|
||||
run 0
|
||||
WARNING: No fixes defined, atoms won't move (../verlet.cpp:54)
|
||||
Memory usage per processor = 5.0468 Mbytes
|
||||
r0
|
||||
1000
|
||||
Loop time of 2.14577e-06 on 4 procs for 0 steps with 4000 atoms
|
||||
|
||||
Pair time (%) = 0 (0)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0 (0)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 2.14577e-06 (100)
|
||||
|
||||
Nlocal: 1000 ave 1000 max 1000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 17000 ave 17000 max 17000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 100000 ave 100000 max 100000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 400000
|
||||
Ave neighs/atom = 100
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
print "TEST_3 $(round(abs(v_t3-1000)/10))% Error. Sum of all radius voronoi cells is the simulation cell volume"
|
||||
TEST_3 0% Error. Sum of all radius voronoi cells is the simulation cell volume
|
||||
uncompute v1
|
||||
uncompute r0
|
||||
undump d1
|
||||
|
||||
|
||||
#
|
||||
# TEST 4: Edge histogram tests
|
||||
#
|
||||
compute v1 type2 voronoi/atom edge_histo 8
|
||||
thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
|
||||
run 1
|
||||
WARNING: No fixes defined, atoms won't move (../verlet.cpp:54)
|
||||
Memory usage per processor = 4.38301 Mbytes
|
||||
v1[1] v1[2] v1[3] v1[4] v1[5] v1[6] v1[7]
|
||||
0 0 0 12000 0 0 0
|
||||
0 0 0 12000 0 0 0
|
||||
Loop time of 0.442006 on 4 procs for 1 steps with 4000 atoms
|
||||
|
||||
Pair time (%) = 0.00181943 (0.411631)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000676751 (0.153109)
|
||||
Outpt time (%) = 0.439412 (99.4132)
|
||||
Other time (%) = 9.7394e-05 (0.0220345)
|
||||
|
||||
Nlocal: 1000 ave 1000 max 1000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 17000 ave 17000 max 17000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 100000 ave 100000 max 100000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 400000
|
||||
Ave neighs/atom = 100
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
variable t4a equal (abs(c_v1[4]-12000)+c_v1[1]+c_v1[2]+c_v1[3]+c_v1[5]+c_v1[6]+c_v1[7])/120
|
||||
print "TEST_4a $(round(v_t4a))% Error. Edge histogram of a simple cubic lattice (6 sides. 4 edges per side)"
|
||||
TEST_4a 0% Error. Edge histogram of a simple cubic lattice (6 sides. 4 edges per side)
|
||||
uncompute v1
|
||||
compute v1 all voronoi/atom edge_histo 8
|
||||
thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
|
||||
run 1
|
||||
WARNING: No fixes defined, atoms won't move (../verlet.cpp:54)
|
||||
Memory usage per processor = 4.38301 Mbytes
|
||||
v1[1] v1[2] v1[3] v1[4] v1[5] v1[6] v1[7]
|
||||
0 0 0 48000 0 0 0
|
||||
0 0 0 48000 0 0 0
|
||||
Loop time of 0.423468 on 4 procs for 1 steps with 4000 atoms
|
||||
|
||||
Pair time (%) = 0.00182724 (0.431494)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000680804 (0.160769)
|
||||
Outpt time (%) = 0.420859 (99.3838)
|
||||
Other time (%) = 0.000101268 (0.023914)
|
||||
|
||||
Nlocal: 1000 ave 1000 max 1000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 17000 ave 17000 max 17000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 100000 ave 100000 max 100000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 400000
|
||||
Ave neighs/atom = 100
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
variable t4b equal (abs(c_v1[4]-48000)+c_v1[1]+c_v1[2]+c_v1[3]+c_v1[5]+c_v1[6]+c_v1[7])/480
|
||||
print "TEST_4b $(round(v_t4b))% Error. Edge histogram of a face centered cubic lattice (12 sides. 4 edges per side)"
|
||||
TEST_4b 0% Error. Edge histogram of a face centered cubic lattice (12 sides. 4 edges per side)
|
||||
uncompute v1
|
||||
|
||||
# perturbed fcc lattice
|
||||
displace_atoms all random 0.01 0.01 0.01 31423
|
||||
compute v1 all voronoi/atom edge_histo 8 edge_threshold 0.1
|
||||
thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
|
||||
run 1
|
||||
WARNING: No fixes defined, atoms won't move (../verlet.cpp:54)
|
||||
Memory usage per processor = 4.38301 Mbytes
|
||||
v1[1] v1[2] v1[3] v1[4] v1[5] v1[6] v1[7]
|
||||
0 0 0 48000 0 0 0
|
||||
0 0 0 48000 0 0 0
|
||||
Loop time of 0.450853 on 4 procs for 1 steps with 4000 atoms
|
||||
|
||||
Pair time (%) = 0.00191522 (0.424798)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000696659 (0.15452)
|
||||
Outpt time (%) = 0.448143 (99.3988)
|
||||
Other time (%) = 9.85861e-05 (0.0218666)
|
||||
|
||||
Nlocal: 1000 ave 1000 max 1000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 17000 ave 17000 max 17000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 100000 ave 100016 max 99984 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 400000
|
||||
Ave neighs/atom = 100
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
variable t4c equal (abs(c_v1[4]-48000)+c_v1[1]+c_v1[2]+c_v1[3]+c_v1[5]+c_v1[6]+c_v1[7])/480
|
||||
print "TEST_4c $(round(v_t4c))% Error. Edge histogram of a perturbed face centered cubic lattice with edge_threshold"
|
||||
TEST_4c 0% Error. Edge histogram of a perturbed face centered cubic lattice with edge_threshold
|
||||
uncompute v1
|
||||
|
||||
# bcc lattice
|
||||
delete_atoms group all
|
||||
Deleted 4000 atoms, new total = 0
|
||||
lattice bcc 1 origin 0.25 0.25 0.25
|
||||
Lattice spacing in x,y,z = 1 1 1
|
||||
create_atoms 1 box
|
||||
Created 2000 atoms
|
||||
compute v1 all voronoi/atom edge_histo 8
|
||||
thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
|
||||
run 1
|
||||
WARNING: No fixes defined, atoms won't move (../verlet.cpp:54)
|
||||
Memory usage per processor = 4.38301 Mbytes
|
||||
v1[1] v1[2] v1[3] v1[4] v1[5] v1[6] v1[7]
|
||||
0 0 0 12000 0 16000 0
|
||||
0 0 0 12000 0 16000 0
|
||||
Loop time of 0.206755 on 4 procs for 1 steps with 2000 atoms
|
||||
|
||||
Pair time (%) = 0.000465989 (0.225382)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000327706 (0.1585)
|
||||
Outpt time (%) = 0.205902 (99.5874)
|
||||
Other time (%) = 5.94258e-05 (0.0287421)
|
||||
|
||||
Nlocal: 500 ave 500 max 500 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 8500 ave 8500 max 8500 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 28000 ave 28000 max 28000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 112000
|
||||
Ave neighs/atom = 56
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
variable t4d equal (abs(c_v1[4]-12000)+abs(c_v1[6]-16000)+c_v1[1]+c_v1[2]+c_v1[3]+c_v1[5]+c_v1[7])/280
|
||||
print "TEST_4d $(round(v_t4d))% Error. Edge histogram of a body centered cubic lattice (truncated octahedron, 6 sides with 4 edges, 8 sides with 6 edges)"
|
||||
TEST_4d 0% Error. Edge histogram of a body centered cubic lattice (truncated octahedron, 6 sides with 4 edges, 8 sides with 6 edges)
|
||||
uncompute v1
|
||||
|
||||
# restore fcc lattice
|
||||
delete_atoms group all
|
||||
Deleted 2000 atoms, new total = 0
|
||||
lattice fcc 1 origin 0.25 0.25 0.25
|
||||
Lattice spacing in x,y,z = 1 1 1
|
||||
create_atoms 1 box basis 1 2
|
||||
Created 4000 atoms
|
||||
|
||||
|
||||
#
|
||||
# TEST 5: Sum of all voronoi cells is the triclinic simulation cell volume
|
||||
#
|
||||
|
||||
# switch to triclinic box
|
||||
change_box all triclinic
|
||||
triclinic box = (0 0 0) to (10 10 10) with tilt (0 0 0)
|
||||
change_box all xy final 5.0 remap units box
|
||||
triclinic box = (0 0 0) to (10 10 10) with tilt (5 0 0)
|
||||
|
||||
compute v1 all voronoi/atom
|
||||
dump d1 all custom 1 dump.voro id type x y z c_v1[1] c_v1[2]
|
||||
compute r0 all reduce sum c_v1[1]
|
||||
thermo_style custom c_r0
|
||||
variable t5 equal c_r0
|
||||
run 0
|
||||
WARNING: No fixes defined, atoms won't move (../verlet.cpp:54)
|
||||
Memory usage per processor = 5.2072 Mbytes
|
||||
r0
|
||||
1000
|
||||
Loop time of 2.38419e-06 on 4 procs for 0 steps with 4000 atoms
|
||||
|
||||
Pair time (%) = 0 (0)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0 (0)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 2.38419e-06 (100)
|
||||
|
||||
Nlocal: 1000 ave 1000 max 1000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 17900 ave 17900 max 17900 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 108000 ave 108000 max 108000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 432000
|
||||
Ave neighs/atom = 108
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
print "TEST_5 $(round((v_t5-1000)/10))% Error. Sum of all voronoi cells is the triclinic simulation cell volume"
|
||||
TEST_5 0% Error. Sum of all voronoi cells is the triclinic simulation cell volume
|
||||
uncompute v1
|
||||
uncompute r0
|
||||
undump d1
|
||||
|
||||
|
||||
# All tests done
|
||||
print TEST_DONE
|
||||
TEST_DONE
|
||||
Loading…
Reference in New Issue