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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7601 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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2012-01-28 00:23:16 +00:00
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2
examples/comb/README
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@ -20,3 +20,5 @@ Examples:
4. in.comb.Cu2O.elastic: Cu2O crystal, qeq on, minimizes, then calculates
elastic constants
5. in.comb.HfO2: HfO2 polymorphs: Monoclinic HfO2 NVT @ 300K
6. in.comb.CuaS: Metallic Cu and amorphous silica interface, qeq on,
five step NVE run

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examples/comb/data.CuaS Normal file
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examples/comb/log.comb.CuaS.9Jan12.linux.1 Normal file
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LAMMPS (15 Jan 2012)
Reading data file ...
triclinic box = (0 0 0) to (60.4 29.76 29.76) with tilt (0 0 0)
1 by 1 by 1 MPI processor grid
4126 atoms
924 atoms in group type1
1618 atoms in group type2
1584 atoms in group type3
Pair COMB:
generating Coulomb integral lookup table ...
will not apply over-coordination correction ...
Setting up run ...
Memory usage per processor = 21.1267 Mbytes
Step Temp Press press2 PotEng pe1 E_vdwl E_coul q1 q2 q3
0 0 -21062.812 -21062.812 -5.3043735 -5.3043735 1.8604245 -7.1647981 2.6805356 -1.5705518 0.040617531
1 0.023813704 -21346.515 -21346.515 -5.3439862 -5.3439862 1.7891755 -7.1331617 2.6805356 -1.5705518 0.040617531
2 0.097355041 -21345.896 -21345.896 -5.3439956 -5.3439956 1.7891688 -7.1331644 2.6805356 -1.5705518 0.040617531
3 0.22149765 -21344.815 -21344.815 -5.3433952 -5.3433952 1.7897739 -7.133169 2.6805356 -1.5705519 0.040617609
4 0.3962327 -21349.639 -21349.639 -5.3426042 -5.3426042 1.7905718 -7.133176 2.6805352 -1.5705524 0.04061831
5 0.62154938 -21346.85 -21346.85 -5.3426337 -5.3426337 1.7905512 -7.1331848 2.680535 -1.5705527 0.040618753
Loop time of 3.36797 on 1 procs for 5 steps with 4126 atoms
Pair time (%) = 1.76898 (52.5237)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000701077 (0.020816)
Outpt time (%) = 0.0628298 (1.86551)
Other time (%) = 1.53546 (45.59)
Nlocal: 4126 ave 4126 max 4126 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 17632 ave 17632 max 17632 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 3.29951e+06 ave 3.29951e+06 max 3.29951e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3299506
Ave neighs/atom = 799.686
Neighbor list builds = 0
Dangerous builds = 0

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examples/comb/log.comb.CuaS.9Jan12.linux.4 Normal file
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LAMMPS (15 Jan 2012)
Reading data file ...
triclinic box = (0 0 0) to (60.4 29.76 29.76) with tilt (0 0 0)
4 by 1 by 1 MPI processor grid
4126 atoms
924 atoms in group type1
1618 atoms in group type2
1584 atoms in group type3
Pair COMB:
generating Coulomb integral lookup table ...
will not apply over-coordination correction ...
Setting up run ...
Memory usage per processor = 6.79283 Mbytes
Step Temp Press press2 PotEng pe1 E_vdwl E_coul q1 q2 q3
0 0 -21062.812 -21062.812 -5.3043735 -5.3043735 1.8604245 -7.1647981 2.6798318 -1.5698303 0.040291062
1 0.023888728 -21163.818 -21163.818 -5.3427798 -5.3427798 1.7871886 -7.1299684 2.6798318 -1.5698303 0.040291062
2 0.098109014 -21163.183 -21163.183 -5.3427893 -5.3427893 1.7871818 -7.1299711 2.6798318 -1.5698303 0.040291093
3 0.22363505 -21162.05 -21162.05 -5.3421888 -5.3421888 1.7877871 -7.1299759 2.6798319 -1.5698306 0.040291257
4 0.40045674 -21166.773 -21166.773 -5.3413974 -5.3413974 1.7885853 -7.1299827 2.6798315 -1.5698312 0.040292196
5 0.62856184 -21163.703 -21163.703 -5.3414244 -5.3414244 1.7885645 -7.1299889 2.6798312 -1.5698318 0.040292934
Loop time of 1.73989 on 4 procs for 5 steps with 4126 atoms
Pair time (%) = 0.608392 (34.9672)
Neigh time (%) = 0 (0)
Comm time (%) = 0.133629 (7.68031)
Outpt time (%) = 0.0849069 (4.88)
Other time (%) = 0.912965 (52.4725)
Nlocal: 1031.5 ave 1145 max 968 min
Histogram: 2 0 0 0 1 0 0 0 0 1
Nghost: 9375.5 ave 9558 max 9080 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 824876 ave 982154 max 726654 min
Histogram: 2 0 0 0 1 0 0 0 0 1
Total # of neighbors = 3299506
Ave neighs/atom = 799.686
Neighbor list builds = 0
Dangerous builds = 0