161 lines
6.7 KiB
Groff
161 lines
6.7 KiB
Groff
LAMMPS (3 Mar 2020)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
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using 1 OpenMP thread(s) per MPI task
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# DFF generated Lammps input file
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units real
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atom_style full
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boundary p p p
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pair_style lj/cut/coul/long 10.0
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pair_modify mix arithmetic
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pair_modify tail yes
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kspace_style pppm 1.0e-4
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dielectric 1.0
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special_bonds amber
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bond_style harmonic
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angle_style harmonic
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dihedral_style none
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improper_style none
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read_data data.1000SPCE.lmp
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orthogonal box = (0 0 0) to (31.043 31.043 31.043)
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2 by 2 by 2 MPI processor grid
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reading atoms ...
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3000 atoms
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scanning bonds ...
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2 = max bonds/atom
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scanning angles ...
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1 = max angles/atom
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reading bonds ...
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2000 bonds
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reading angles ...
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1000 angles
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2 = max # of 1-2 neighbors
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1 = max # of 1-3 neighbors
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1 = max # of 1-4 neighbors
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2 = max # of special neighbors
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special bonds CPU = 0.00114917 secs
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read_data CPU = 0.00953543 secs
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variable T equal 300
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variable P equal 1.0
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velocity all create ${T} 12345 mom yes rot yes dist gaussian
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velocity all create 300 12345 mom yes rot yes dist gaussian
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timestep 1.0
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# Constraint ##################################
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fix com all momentum 100 linear 1 1 1
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fix rigid all shake 1e-4 20 0 b 1 a 1
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0 = # of size 2 clusters
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0 = # of size 3 clusters
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0 = # of size 4 clusters
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1000 = # of frozen angles
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find clusters CPU = 0.000442737 secs
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# Viscosity ##################################
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variable A equal 0.02e-5 # angstrom/fs^2
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fix cos all accelerate/cos ${A}
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fix cos all accelerate/cos 2e-07
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compute cos all viscosity/cos
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variable density equal density
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variable lz equal lz
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variable vMax equal c_cos[7] # velocity of atoms at z=0
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variable invVis equal v_vMax/${A}/v_density*39.4784/v_lz/v_lz*100 # reciprocal of viscosity 1/Pa/s
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variable invVis equal v_vMax/2e-07/v_density*39.4784/v_lz/v_lz*100
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fix npt all npt temp ${T} ${T} 100 iso ${P} ${P} 1000
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fix npt all npt temp 300 ${T} 100 iso ${P} ${P} 1000
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fix npt all npt temp 300 300 100 iso ${P} ${P} 1000
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fix npt all npt temp 300 300 100 iso 1 ${P} 1000
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fix npt all npt temp 300 300 100 iso 1 1 1000
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fix_modify npt temp cos
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thermo_style custom step cpu temp press pe density v_vMax v_invVis
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thermo_modify temp cos
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thermo 100
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################################################
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dump 1 all custom 10000 dump.lammpstrj id mol type element q xu yu zu
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dump_modify 1 sort id element O H
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run 2000
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PPPM initialization ...
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using 12-bit tables for long-range coulomb (src/kspace.cpp:332)
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G vector (1/distance) = 0.263539
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grid = 16 16 16
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stencil order = 5
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estimated absolute RMS force accuracy = 0.0325342
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estimated relative force accuracy = 9.79757e-05
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using double precision MKL FFT
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3d grid and FFT values/proc = 3375 512
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 12
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ghost atom cutoff = 12
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binsize = 6, bins = 6 6 6
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/cut/coul/long, perpetual
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attributes: half, newton on
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pair build: half/bin/newton
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stencil: half/bin/3d/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
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Step CPU Temp Press PotEng Density v_vMax v_invVis
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0 0 450.04468 9838.6886 -7651.736 0.99999331 0.0001293705 2649.9663
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100 0.33736925 497.65155 2024.4827 -8342.2499 0.98595028 0.00019602427 4034.2452
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200 0.67116638 446.48518 27.075082 -8908.9684 0.9652009 0.00027615455 5723.7907
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300 0.99760895 401.79875 -776.99871 -9381.8986 0.95205822 0.00019626685 4086.6103
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400 1.3239019 369.65373 -510.5336 -9803.6463 0.94817309 0.00022998514 4795.2142
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500 1.6488092 343.35807 -936.31982 -10146.023 0.94840581 0.0001434423 2990.5423
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600 1.9826063 319.86131 -1381.3302 -10405.812 0.95459202 6.6411532e-05 1381.5767
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700 2.3172637 307.74606 -98.775733 -10643.5 0.96669652 0.00010446317 2164.0664
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800 2.6562841 305.14214 -540.57804 -10865.742 0.97808367 5.4381233e-05 1122.1765
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900 2.9938415 288.01316 639.00486 -10925.39 0.98686357 0.00010878474 2238.1355
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1000 3.327893 295.07773 -226.06503 -11033.826 0.99128496 0.00011935058 2451.8608
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1100 3.6618862 299.21578 306.34231 -11049.152 0.99552203 8.9538943e-05 1836.8166
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1200 3.9984287 301.82462 85.804646 -11013.564 0.99713434 0.00015912276 3262.51
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1300 4.3320735 308.6009 268.08897 -11009.836 0.99695358 0.00026212596 5374.72
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1400 4.668875 298.36903 -258.75495 -10962.299 0.99503447 0.00033087355 6788.7027
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1500 5.0003694 299.96073 99.512082 -10980.551 0.99315631 0.00033996557 6979.6425
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1600 5.3367337 304.18018 -500.65441 -11002.054 0.9914558 0.00039075642 8026.9849
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1700 5.6780828 301.63978 -499.07458 -10992.88 0.99234354 0.00038101175 7824.4738
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1800 6.0140638 303.25858 640.03432 -11053.335 0.99553958 0.00041336203 8479.7267
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1900 6.3532521 301.40882 208.28331 -11119.481 0.99534534 0.00032474734 6662.3144
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2000 6.6938104 298.0462 -236.47954 -11162.212 0.99421846 0.00023869721 4898.8129
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Loop time of 6.69387 on 8 procs for 2000 steps with 3000 atoms
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Performance: 25.815 ns/day, 0.930 hours/ns, 298.781 timesteps/s
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99.7% CPU use with 8 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 4.36 | 4.4981 | 4.6781 | 5.1 | 67.20
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Bond | 0.00074545 | 0.00088463 | 0.0012464 | 0.0 | 0.01
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Kspace | 0.86696 | 1.0476 | 1.1863 | 10.5 | 15.65
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Neigh | 0.37733 | 0.37785 | 0.3784 | 0.1 | 5.64
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Comm | 0.19874 | 0.20168 | 0.20729 | 0.6 | 3.01
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Output | 0.0015529 | 0.0015803 | 0.0017546 | 0.2 | 0.02
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Modify | 0.54083 | 0.55143 | 0.55445 | 0.6 | 8.24
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Other | | 0.01483 | | | 0.22
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Nlocal: 375 ave 385 max 361 min
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Histogram: 1 1 0 0 1 0 2 0 1 2
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Nghost: 5772.25 ave 5789 max 5757 min
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Histogram: 1 1 2 0 0 0 2 0 0 2
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Neighs: 135285 ave 144189 max 127550 min
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Histogram: 1 2 1 1 0 0 0 0 1 2
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Total # of neighbors = 1082280
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Ave neighs/atom = 360.76
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Ave special neighs/atom = 2
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Neighbor list builds = 101
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Dangerous builds = 1
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Total wall time: 0:00:06
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