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lammps/examples/USER/atc/cauchy_born/ftcb_constV.screen
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LAMMPS (14 Aug 2013)
log ftcb_constV.log
units real
atom_style atomic
variable lattice_constant equal 5.256227487
variable c equal 6
variable L equal (${lattice_constant}*$c)
variable L equal (5.2562274870000003091*$c)
variable L equal (5.2562274870000003091*6)
variable V equal $L*$L*$L
variable V equal 31.537364922000001854*$L*$L
variable V equal 31.537364922000001854*31.537364922000001854*$L
variable V equal 31.537364922000001854*31.537364922000001854*31.537364922000001854
print "Volume : $V"
Volume : 31367.233018713999627
variable Ti equal 0.0001
variable dT equal 0.2
variable n equal 10000
variable m equal 200
variable dt equal 0.1
# create system
lattice fcc ${lattice_constant}
lattice fcc 5.2562274870000003091
Lattice spacing in x,y,z = 5.25623 5.25623 5.25623
region box block 0 $c 0 $c 0 $c
region box block 0 6 0 $c 0 $c
region box block 0 6 0 6 0 $c
region box block 0 6 0 6 0 6
boundary p p p
pair_style lj/cut 13.5
read_data ftcb_constV_setup.data
Reading data file ...
orthogonal box = (0 0 0) to (31.5374 31.5374 31.5374)
1 by 2 by 2 MPI processor grid
864 atoms
864 velocities
mass 1 39.95
pair_coeff 1 1 0.238 3.405
# define region
neighbor 1.0 bin
neigh_modify delay 0 every 2000 check no
reset_timestep 0
thermo $m
thermo 200
compute_modify thermo_temp extra 0
variable nrepeat equal $n/$m
variable nrepeat equal 10000/$m
variable nrepeat equal 10000/200
variable sxx equal -pxx
variable intenergy equal etotal
fix TDAVE all ave/time $m ${nrepeat} $n c_thermo_temp v_sxx v_intenergy ave one file ftcb_constV.profile
fix TDAVE all ave/time 200 ${nrepeat} $n c_thermo_temp v_sxx v_intenergy ave one file ftcb_constV.profile
fix TDAVE all ave/time 200 50 $n c_thermo_temp v_sxx v_intenergy ave one file ftcb_constV.profile
fix TDAVE all ave/time 200 50 10000 c_thermo_temp v_sxx v_intenergy ave one file ftcb_constV.profile
thermo_style custom step temp press etotal lx ly lz
timestep ${dt}
timestep 0.10000000000000000555
# filtered
fix ATCFILT all atc field Ar_CauchyBorn.mat
ATC: constructing shape function field estimate with parameter file Ar_CauchyBorn.mat
ATC: peratom PE compute created with ID: 3
#fix_modify ATCFILT reset_atomic_reference_positions ftcb_constV_setup.data
fix_modify ATCFILT mesh create 1 1 1 box p p p
ATC: created uniform mesh with 8 nodes, 1 unique nodes, and 1 elements
fix_modify ATCFILT fields none
fix_modify ATCFILT fields add internal_energy stress cauchy_born_energy cauchy_born_stress
fix_modify ATCFILT fields add temperature displacement
fix_modify ATCFILT gradients add displacement
fix_modify ATCFILT output ftcb_constV_filteredFE $n text binary tensor_components
fix_modify ATCFILT output ftcb_constV_filteredFE 10000 text binary tensor_components
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
fix_modify ATCFILT sample_frequency $m
fix_modify ATCFILT sample_frequency 200
variable scale equal $n*${dt}
variable scale equal 10000*${dt}
variable scale equal 10000*0.10000000000000000555
fix_modify ATCFILT filter scale ${scale}
fix_modify ATCFILT filter scale 1000
fix_modify ATCFILT filter on
fix_modify ATCFILT filter type step
# not filtered
fix ATC all atc field Ar_CauchyBorn.mat
ATC: constructing shape function field estimate with parameter file Ar_CauchyBorn.mat
ATC: peratom PE compute created with ID: 3
#fix_modify ATC reset_atomic_reference_positions ftcb_constV_setup.data
fix_modify ATC mesh create 1 1 1 box p p p
ATC: created uniform mesh with 8 nodes, 1 unique nodes, and 1 elements
fix_modify ATC fields none
fix_modify ATC fields add internal_energy stress cauchy_born_energy cauchy_born_stress
fix_modify ATC fields add temperature displacement
fix_modify ATC gradients add displacement
fix_modify ATC output ftcb_constVFE $m text binary tensor_components
fix_modify ATC output ftcb_constVFE 200 text binary tensor_components
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
velocity all create ${Ti} 102486 mom yes rot yes dist gaussian
velocity all create 0.00010000000000000000479 102486 mom yes rot yes dist gaussian
# step iu T,V space
variable i loop 1
label loop_i
print ">>> step $i, T: ${Ti}, V: $V"
>>> step 1, T: 0.00010000000000000000479, V: 31367.233018713999627
variable Tf equal ${Ti}+${dT}
variable Tf equal 0.00010000000000000000479+${dT}
variable Tf equal 0.00010000000000000000479+0.2000000000000000111
fix NVT all nvt temp ${Ti} ${Tf} 20 drag 0.5 tchain 1
fix NVT all nvt temp 0.00010000000000000000479 ${Tf} 20 drag 0.5 tchain 1
fix NVT all nvt temp 0.00010000000000000000479 0.20010000000000000009 20 drag 0.5 tchain 1
run $n
run 10000
Setting up run ...
ATC: CB stiffness: 7.56717 Einstein freq: 0.355649
ATC: computing bond matrix ...........done
ATC: CB stiffness: 7.56717 Einstein freq: 0.355649
ATC: computing bond matrix ...........done
Memory usage per processor = 43.8852 Mbytes
Step Temp Press TotEng Lx Ly Lz
0 9.9884259e-05 0.00037439907 -1743.9894 31.537365 31.537365 31.537365
200 0.00018395916 0.0008038753 -1743.9892 31.537365 31.537365 31.537365
400 0.00072207452 0.0035412421 -1743.9877 31.537365 31.537365 31.537365
600 0.0035009087 0.01765789 -1743.9803 31.537365 31.537365 31.537365
800 0.013509969 0.072367846 -1743.953 31.537365 31.537365 31.537365
1000 0.024404761 0.16748542 -1743.9203 31.537365 31.537365 31.537365
1200 0.02269474 0.25683396 -1743.9165 31.537365 31.537365 31.537365
1400 0.020977736 0.37083837 -1743.9105 31.537365 31.537365 31.537365
1600 0.023822771 0.52655981 -1743.8907 31.537365 31.537365 31.537365
1800 0.029504552 0.724909 -1743.8607 31.537365 31.537365 31.537365
ATC: computing bond matrix ..........done
ATC: computing bond matrix ..........done
2000 0.034895124 0.95292512 -1743.8286 31.537365 31.537365 31.537365
2200 0.038474547 1.1919487 -1743.7994 31.537365 31.537365 31.537365
2400 0.041549289 1.4317242 -1743.7711 31.537365 31.537365 31.537365
2600 0.045486492 1.6680358 -1743.741 31.537365 31.537365 31.537365
2800 0.050155213 1.8970903 -1743.7096 31.537365 31.537365 31.537365
3000 0.054672553 2.1168131 -1743.6792 31.537365 31.537365 31.537365
3200 0.058605281 2.3306834 -1743.6507 31.537365 31.537365 31.537365
3400 0.062199376 2.5471875 -1743.6227 31.537365 31.537365 31.537365
3600 0.065809649 2.7748986 -1743.594 31.537365 31.537365 31.537365
3800 0.069568751 3.0179585 -1743.564 31.537365 31.537365 31.537365
ATC: computing bond matrix ...........done
ATC: computing bond matrix ...........done
4000 0.073508373 3.2739196 -1743.5326 31.537365 31.537365 31.537365
4200 0.077717909 3.5333376 -1743.5006 31.537365 31.537365 31.537365
4400 0.082309308 3.7807471 -1743.469 31.537365 31.537365 31.537365
4600 0.087284711 3.9974133 -1743.4392 31.537365 31.537365 31.537365
4800 0.092475466 4.166069 -1743.413 31.537365 31.537365 31.537365
5000 0.097607659 4.2765824 -1743.3918 31.537365 31.537365 31.537365
5200 0.10242915 4.3301667 -1743.3761 31.537365 31.537365 31.537365
5400 0.10679915 4.3398975 -1743.3649 31.537365 31.537365 31.537365
5600 0.11070065 4.3272641 -1743.3567 31.537365 31.537365 31.537365
5800 0.11420842 4.3165087 -1743.3493 31.537365 31.537365 31.537365
ATC: computing bond matrix ...........done
ATC: computing bond matrix ...........done
6000 0.11745522 4.3289911 -1743.3405 31.537365 31.537365 31.537365
6200 0.12060841 4.3789965 -1743.3288 31.537365 31.537365 31.537365
6400 0.1238495 4.4714313 -1743.3135 31.537365 31.537365 31.537365
6600 0.12734883 4.6013368 -1743.2946 31.537365 31.537365 31.537365
6800 0.13123277 4.7550795 -1743.2728 31.537365 31.537365 31.537365
7000 0.1355461 4.9131529 -1743.2497 31.537365 31.537365 31.537365
7200 0.14022279 5.0544601 -1743.2271 31.537365 31.537365 31.537365
7400 0.14508669 5.161526 -1743.2068 31.537365 31.537365 31.537365
7600 0.14989701 5.2254132 -1743.19 31.537365 31.537365 31.537365
7800 0.15442502 5.2486878 -1743.1772 31.537365 31.537365 31.537365
ATC: computing bond matrix ...........done
ATC: computing bond matrix ...........done
8000 0.1585231 5.245194 -1743.1674 31.537365 31.537365 31.537365
8200 0.16215368 5.2366567 -1743.159 31.537365 31.537365 31.537365
8400 0.16537863 5.2473985 -1743.1498 31.537365 31.537365 31.537365
8600 0.16833152 5.2988909 -1743.1379 31.537365 31.537365 31.537365
8800 0.17119053 5.4054221 -1743.1217 31.537365 31.537365 31.537365
9000 0.17415442 5.5714574 -1743.1004 31.537365 31.537365 31.537365
9200 0.17741609 5.7907947 -1743.074 31.537365 31.537365 31.537365
9400 0.18112875 6.0474639 -1743.0437 31.537365 31.537365 31.537365
9600 0.18536621 6.3183401 -1743.011 31.537365 31.537365 31.537365
9800 0.19008819 6.5773705 -1742.9782 31.537365 31.537365 31.537365
ATC: computing bond matrix ...........done
ATC: computing bond matrix ...........done
10000 0.19513095 6.800965 -1742.9477 31.537365 31.537365 31.537365
Loop time of 217.59 on 4 procs for 10000 steps with 864 atoms
Pair time (%) = 22.0583 (10.1375)
Neigh time (%) = 0.106731 (0.0490514)
Comm time (%) = 92.9321 (42.7096)
Outpt time (%) = 0.514863 (0.23662)
Other time (%) = 101.978 (46.8672)
Nlocal: 216 ave 223 max 212 min
Histogram: 2 0 0 0 1 0 0 0 0 1
Nghost: 3107 ave 3111 max 3100 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Neighs: 39744 ave 41133 max 38895 min
Histogram: 1 1 0 0 1 0 0 0 0 1
FullNghs: 79488 ave 82064 max 78016 min
Histogram: 2 0 0 0 1 0 0 0 0 1
Total # of neighbors = 317952
Ave neighs/atom = 368
Neighbor list builds = 5
Dangerous builds = 0
unfix NVT
fix NVT all nvt temp ${Tf} ${Tf} 20 drag 0.5 tchain 1
fix NVT all nvt temp 0.20010000000000000009 ${Tf} 20 drag 0.5 tchain 1
fix NVT all nvt temp 0.20010000000000000009 0.20010000000000000009 20 drag 0.5 tchain 1
run $n
run 10000
Setting up run ...
ATC: computing bond matrix ...........done
ATC: computing bond matrix ...........done
Memory usage per processor = 44.3449 Mbytes
Step Temp Press TotEng Lx Ly Lz
10000 0.19513095 6.800965 -1742.9477 31.537365 31.537365 31.537365
10200 0.1942722 6.9478502 -1742.937 31.537365 31.537365 31.537365
10400 0.19883577 7.0539144 -1742.9173 31.537365 31.537365 31.537365
10600 0.20139901 7.1014941 -1742.907 31.537365 31.537365 31.537365
10800 0.20081668 7.1047619 -1742.9075 31.537365 31.537365 31.537365
11000 0.19970238 7.094286 -1742.9103 31.537365 31.537365 31.537365
11200 0.1992728 7.0940423 -1742.9108 31.537365 31.537365 31.537365
11400 0.19903616 7.1168902 -1742.9091 31.537365 31.537365 31.537365
11600 0.1985796 7.1677194 -1742.9056 31.537365 31.537365 31.537365
11800 0.1981405 7.2439973 -1742.9 31.537365 31.537365 31.537365
ATC: computing bond matrix ..........done
ATC: computing bond matrix ..........done
12000 0.19807517 7.3351555 -1742.8924 31.537365 31.537365 31.537365
12200 0.19846191 7.4244524 -1742.884 31.537365 31.537365 31.537365
12400 0.19916212 7.4934365 -1742.8766 31.537365 31.537365 31.537365
12600 0.19999074 7.5270309 -1742.8719 31.537365 31.537365 31.537365
12800 0.20077516 7.5175279 -1742.8707 31.537365 31.537365 31.537365
13000 0.20135496 7.4665953 -1742.8734 31.537365 31.537365 31.537365
13200 0.20160734 7.38492 -1742.8792 31.537365 31.537365 31.537365
13400 0.20148742 7.2895976 -1742.887 31.537365 31.537365 31.537365
13600 0.2010393 7.2000327 -1742.895 31.537365 31.537365 31.537365
13800 0.20037365 7.1335653 -1742.9015 31.537365 31.537365 31.537365
ATC: computing bond matrix ...........done
ATC: computing bond matrix ...........done
14000 0.19963599 7.1019254 -1742.9054 31.537365 31.537365 31.537365
14200 0.1989806 7.1091181 -1742.9058 31.537365 31.537365 31.537365
14400 0.19854825 7.1508728 -1742.9031 31.537365 31.537365 31.537365
14600 0.1984433 7.2155437 -1742.8978 31.537365 31.537365 31.537365
14800 0.19871156 7.2862513 -1742.8914 31.537365 31.537365 31.537365
15000 0.19932573 7.3439691 -1742.8855 31.537365 31.537365 31.537365
15200 0.20018644 7.371098 -1742.8818 31.537365 31.537365 31.537365
15400 0.20114408 7.3548507 -1742.8818 31.537365 31.537365 31.537365
15600 0.202037 7.2896442 -1742.8862 31.537365 31.537365 31.537365
15800 0.2027327 7.1778389 -1742.8951 31.537365 31.537365 31.537365
ATC: computing bond matrix ...........done
ATC: computing bond matrix ...........done
16000 0.20315567 7.0286376 -1742.9079 31.537365 31.537365 31.537365
16200 0.20329394 6.8555641 -1742.9235 31.537365 31.537365 31.537365
16400 0.20318777 6.673354 -1742.9405 31.537365 31.537365 31.537365
16600 0.20290989 6.4951258 -1742.9576 31.537365 31.537365 31.537365
16800 0.20254493 6.3304266 -1742.9738 31.537365 31.537365 31.537365
17000 0.20217197 6.1843778 -1742.9884 31.537365 31.537365 31.537365
17200 0.20185124 6.0578536 -1743.0013 31.537365 31.537365 31.537365
17400 0.20161576 5.94845 -1743.0124 31.537365 31.537365 31.537365
17600 0.20146835 5.8519278 -1743.0222 31.537365 31.537365 31.537365
17800 0.20138485 5.7637939 -1743.0311 31.537365 31.537365 31.537365
ATC: computing bond matrix ...........done
ATC: computing bond matrix ...........done
18000 0.20132247 5.6807023 -1743.0393 31.537365 31.537365 31.537365
18200 0.20123183 5.6014137 -1743.047 31.537365 31.537365 31.537365
18400 0.20106914 5.5271637 -1743.0542 31.537365 31.537365 31.537365
18600 0.20080571 5.4614233 -1743.0607 31.537365 31.537365 31.537365
18800 0.20043268 5.4091822 -1743.0661 31.537365 31.537365 31.537365
19000 0.19996085 5.3759725 -1743.0697 31.537365 31.537365 31.537365
19200 0.1994168 5.3668762 -1743.0712 31.537365 31.537365 31.537365
19400 0.198837 5.3857152 -1743.0701 31.537365 31.537365 31.537365
19600 0.19826151 5.434538 -1743.0662 31.537365 31.537365 31.537365
19800 0.19772836 5.5134332 -1743.0595 31.537365 31.537365 31.537365
ATC: computing bond matrix ...........done
ATC: computing bond matrix ...........done
20000 0.19726939 5.6206257 -1743.0501 31.537365 31.537365 31.537365
Loop time of 100.792 on 4 procs for 10000 steps with 864 atoms
Pair time (%) = 15.7625 (15.6386)
Neigh time (%) = 0.0767966 (0.0761931)
Comm time (%) = 22.8833 (22.7034)
Outpt time (%) = 0.135321 (0.134258)
Other time (%) = 61.9342 (61.4475)
Nlocal: 216 ave 231 max 208 min
Histogram: 1 1 1 0 0 0 0 0 0 1
Nghost: 3107 ave 3115 max 3092 min
Histogram: 1 0 0 0 0 0 0 1 1 1
Neighs: 39744 ave 42595 max 38315 min
Histogram: 1 2 0 0 0 0 0 0 0 1
FullNghs: 79488 ave 85008 max 76544 min
Histogram: 1 1 1 0 0 0 0 0 0 1
Total # of neighbors = 317952
Ave neighs/atom = 368
Neighbor list builds = 5
Dangerous builds = 0
unfix NVT
variable Ti equal ${Tf}
variable Ti equal 0.20010000000000000009
next i
jump in.ftcb_constV loop_i
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