add reference output
This commit is contained in:
Axel Kohlmeyer
@ -0,0 +1,2 @@
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LAMMPS (8 Feb 2023)
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Running on 8 partitions of processors
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148
examples/PACKAGES/pimd/prot-hairpin/log.25Feb23.scp.g++.8.0
Normal file
148
examples/PACKAGES/pimd/prot-hairpin/log.25Feb23.scp.g++.8.0
Normal file
@ -0,0 +1,148 @@
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LAMMPS (8 Feb 2023)
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Processor partition = 0
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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variable ibead uloop 8 pad
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units real
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neigh_modify delay 2 every 1
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atom_style full
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bond_style harmonic
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angle_style charmm
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dihedral_style charmm
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improper_style harmonic
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pair_style lj/charmm/coul/long 11 12
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pair_modify mix arithmetic
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kspace_style pppm 1e-4
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read_data system.data
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Reading data file ...
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orthogonal box = (-23.109 -22.733 -23.141) to (22.853 22.912 22.8)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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8674 atoms
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reading velocities ...
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8674 velocities
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scanning bonds ...
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4 = max bonds/atom
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scanning angles ...
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6 = max angles/atom
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scanning dihedrals ...
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18 = max dihedrals/atom
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scanning impropers ...
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1 = max impropers/atom
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reading bonds ...
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5869 bonds
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reading angles ...
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3264 angles
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reading dihedrals ...
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708 dihedrals
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reading impropers ...
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38 impropers
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Finding 1-2 1-3 1-4 neighbors ...
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special bond factors lj: 0 0 0
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special bond factors coul: 0 0 0
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4 = max # of 1-2 neighbors
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9 = max # of 1-3 neighbors
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17 = max # of 1-4 neighbors
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21 = max # of special neighbors
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special bonds CPU = 0.004 seconds
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read_data CPU = 0.138 seconds
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#read_restart system_${ibead}.rest1
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special_bonds charmm
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fix 1 all pimd/nvt method nmpimd fmass 1.0 temp 300.0 nhc 4 sp 2.0
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thermo 10
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thermo_style custom step temp pe etotal f_1[1] f_1[2] f_1[3]
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thermo_modify colname f_1[1] espring colname f_1[2] T_ring colname f_1[3] virial
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timestep 0.08
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# restart 100 system_${ibead}.rest1 system_${ibead}.rest2
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group prot id <= 256
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256 atoms in group prot
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# dump 1 prot dcd 100 prot_${ibead}.dcd
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run 200
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WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
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PPPM initialization ...
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using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
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G vector (1/distance) = 0.22071363
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grid = 20 20 20
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stencil order = 5
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estimated absolute RMS force accuracy = 0.024910591
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estimated relative force accuracy = 7.5017505e-05
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using double precision KISS FFT
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3d grid and FFT values/proc = 15625 8000
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Generated 231 of 231 mixed pair_coeff terms from arithmetic mixing rule
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Fix pimd/nvt -P/(beta^2 * hbar^2) = -2.9535019e+01 (kcal/mol/A^2)
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Neighbor list info ...
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update: every = 1 steps, delay = 2 steps, check = yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 14
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ghost atom cutoff = 14
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binsize = 7, bins = 7 7 7
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/charmm/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
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bin: standard
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WARNING: Inconsistent image flags (src/domain.cpp:815)
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Per MPI rank memory allocation (min/avg/max) = 84.59 | 84.59 | 84.59 Mbytes
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Step Temp PotEng TotEng espring T_ring virial
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0 306.20099 -26166.171 -18250.089 0 0 -676.31071
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10 131.27164 -24353.129 -20959.421 307.69774 131.25651 -622.84631
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20 173.87922 -20639.595 -16144.371 903.19698 173.85917 -146.32235
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30 174.36894 -14805.957 -10298.072 2123.5094 174.34883 1001.9707
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40 209.39721 -9107.42 -3693.9648 3643.8992 209.37307 2169.6179
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50 224.56543 -4755.7551 1049.8374 5433.6153 224.53954 3077.7538
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60 236.84365 -1848.0123 4275.0036 7420.6008 236.81634 3690.4423
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70 251.60145 -545.63452 5958.9084 9472.1666 251.57244 3930.8483
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80 259.97884 -310.2814 6410.8387 11592.586 259.94887 4052.0897
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90 266.56259 -619.03771 6272.2892 13763.979 266.53186 3895.0106
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100 277.74387 -1327.8055 5852.5862 15788.989 277.71185 3691.775
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110 278.73044 -1998.5 5207.397 17723.605 278.69831 2838.6857
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120 286.74106 -2688.0018 4724.9903 19437.173 286.70801 2354.3367
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130 284.45763 -3484.7277 3869.2319 20933.859 284.42484 2037.2135
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140 290.24681 -4412.7819 3090.8428 22113.049 290.21335 1802.8857
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150 294.32521 -5490.1829 2118.8788 23005.855 294.29127 1927.3626
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160 293.9109 -6586.1293 1012.2214 23597.9 293.87701 2198.3058
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170 290.52772 -7737.8309 -226.94392 23882.219 290.49423 2454.2765
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180 289.91516 -8766.2419 -1271.1912 23875.129 289.88174 2549.258
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190 292.57992 -9618.0848 -2054.1432 23580.482 292.54619 2605.4823
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200 295.4078 -10200.536 -2563.4865 23028.461 295.37374 2587.5531
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Loop time of 35.3333 on 1 procs for 200 steps with 8674 atoms
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Performance: 0.039 ns/day, 613.425 hours/ns, 5.660 timesteps/s, 49.098 katom-step/s
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99.3% CPU use with 1 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 | 27.689 | 27.689 | 27.689 | 0.0 | 78.37
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Bond | 0.1312 | 0.1312 | 0.1312 | 0.0 | 0.37
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Kspace | 2.4446 | 2.4446 | 2.4446 | 0.0 | 6.92
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.12014 | 0.12014 | 0.12014 | 0.0 | 0.34
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Output | 0.0020193 | 0.0020193 | 0.0020193 | 0.0 | 0.01
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Modify | 4.886 | 4.886 | 4.886 | 0.0 | 13.83
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Other | | 0.05992 | | | 0.17
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Nlocal: 8674 ave 8674 max 8674 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 27366 ave 27366 max 27366 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 4.48585e+06 ave 4.48585e+06 max 4.48585e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 4485849
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Ave neighs/atom = 517.16036
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Ave special neighs/atom = 2.2573207
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:35
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146
examples/PACKAGES/pimd/prot-hairpin/log.25Feb23.scp.g++.8.1
Normal file
146
examples/PACKAGES/pimd/prot-hairpin/log.25Feb23.scp.g++.8.1
Normal file
@ -0,0 +1,146 @@
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LAMMPS (8 Feb 2023)
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|
Processor partition = 1
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||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
variable ibead uloop 8 pad
|
||||||
|
|
||||||
|
units real
|
||||||
|
neigh_modify delay 2 every 1
|
||||||
|
|
||||||
|
atom_style full
|
||||||
|
bond_style harmonic
|
||||||
|
angle_style charmm
|
||||||
|
dihedral_style charmm
|
||||||
|
improper_style harmonic
|
||||||
|
|
||||||
|
pair_style lj/charmm/coul/long 11 12
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||||||
|
pair_modify mix arithmetic
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||||||
|
kspace_style pppm 1e-4
|
||||||
|
|
||||||
|
read_data system.data
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||||||
|
Reading data file ...
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||||||
|
orthogonal box = (-23.109 -22.733 -23.141) to (22.853 22.912 22.8)
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||||||
|
1 by 1 by 1 MPI processor grid
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||||||
|
reading atoms ...
|
||||||
|
8674 atoms
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||||||
|
reading velocities ...
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||||||
|
8674 velocities
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||||||
|
scanning bonds ...
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||||||
|
4 = max bonds/atom
|
||||||
|
scanning angles ...
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||||||
|
6 = max angles/atom
|
||||||
|
scanning dihedrals ...
|
||||||
|
18 = max dihedrals/atom
|
||||||
|
scanning impropers ...
|
||||||
|
1 = max impropers/atom
|
||||||
|
reading bonds ...
|
||||||
|
5869 bonds
|
||||||
|
reading angles ...
|
||||||
|
3264 angles
|
||||||
|
reading dihedrals ...
|
||||||
|
708 dihedrals
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||||||
|
reading impropers ...
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||||||
|
38 impropers
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||||||
|
Finding 1-2 1-3 1-4 neighbors ...
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||||||
|
special bond factors lj: 0 0 0
|
||||||
|
special bond factors coul: 0 0 0
|
||||||
|
4 = max # of 1-2 neighbors
|
||||||
|
9 = max # of 1-3 neighbors
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||||||
|
17 = max # of 1-4 neighbors
|
||||||
|
21 = max # of special neighbors
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|
special bonds CPU = 0.004 seconds
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read_data CPU = 0.139 seconds
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#read_restart system_${ibead}.rest1
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special_bonds charmm
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|
|
||||||
|
fix 1 all pimd/nvt method nmpimd fmass 1.0 temp 300.0 nhc 4 sp 2.0
|
||||||
|
|
||||||
|
thermo 10
|
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|
thermo_style custom step temp pe etotal f_1[1] f_1[2] f_1[3]
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|
thermo_modify colname f_1[1] espring colname f_1[2] T_ring colname f_1[3] virial
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timestep 0.08
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|
|
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# restart 100 system_${ibead}.rest1 system_${ibead}.rest2
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|
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group prot id <= 256
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256 atoms in group prot
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# dump 1 prot dcd 100 prot_${ibead}.dcd
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|
|
||||||
|
run 200
|
||||||
|
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
|
||||||
|
PPPM initialization ...
|
||||||
|
using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
|
||||||
|
G vector (1/distance) = 0.22071363
|
||||||
|
grid = 20 20 20
|
||||||
|
stencil order = 5
|
||||||
|
estimated absolute RMS force accuracy = 0.024910591
|
||||||
|
estimated relative force accuracy = 7.5017505e-05
|
||||||
|
using double precision KISS FFT
|
||||||
|
3d grid and FFT values/proc = 15625 8000
|
||||||
|
Generated 231 of 231 mixed pair_coeff terms from arithmetic mixing rule
|
||||||
|
Neighbor list info ...
|
||||||
|
update: every = 1 steps, delay = 2 steps, check = yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 14
|
||||||
|
ghost atom cutoff = 14
|
||||||
|
binsize = 7, bins = 7 7 7
|
||||||
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||||
|
(1) pair lj/charmm/coul/long, perpetual
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: half/bin/newton
|
||||||
|
stencil: half/bin/3d
|
||||||
|
bin: standard
|
||||||
|
WARNING: Inconsistent image flags (src/domain.cpp:815)
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 84.59 | 84.59 | 84.59 Mbytes
|
||||||
|
Step Temp PotEng TotEng espring T_ring virial
|
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|
0 306.20099 -26166.171 -18250.089 0 0 -676.31071
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10 64.17217 -26206.83 -24547.814 19.798491 300.69483 -715.39964
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||||||
|
20 68.220475 -26516.716 -24753.042 40.042407 319.66418 -514.11207
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||||||
|
30 57.966715 -26566.219 -25067.631 92.36071 271.61761 32.199121
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||||||
|
40 49.627434 -26115.147 -24832.15 156.77313 232.54181 589.56751
|
||||||
|
50 50.238512 -24830.72 -23531.926 251.81147 235.40517 1098.4708
|
||||||
|
60 56.338925 -22753.456 -21296.951 361.53524 263.99019 1897.4199
|
||||||
|
70 54.380851 -19964.7 -18558.815 512.1854 254.81514 2327.9231
|
||||||
|
80 56.718808 -16822.195 -15355.868 692.48978 265.77022 2784.4839
|
||||||
|
90 57.350586 -13726.44 -12243.78 926.0914 268.73058 3260.3863
|
||||||
|
100 57.262365 -11280.793 -9800.4136 1186.0078 268.3172 3554.7754
|
||||||
|
110 58.507688 -9681.3843 -8168.8105 1483.328 274.15247 3368.3688
|
||||||
|
120 58.690757 -9008.7198 -7491.4132 1803.3617 275.01029 2974.5497
|
||||||
|
130 58.623212 -9097.3273 -7581.7669 2143.6544 274.69379 2535.9822
|
||||||
|
140 59.453502 -9689.6967 -8152.6711 2490.8635 278.58432 1947.3155
|
||||||
|
150 59.231787 -10601.929 -9070.635 2837.9543 277.54542 1774.9432
|
||||||
|
160 58.39319 -11413.85 -9904.2362 3183.3024 273.61596 1744.3579
|
||||||
|
170 60.201493 -12074.462 -10518.099 3515.6508 282.08922 1744.1497
|
||||||
|
180 59.592955 -12415.79 -10875.16 3827.6991 279.23776 1935.0884
|
||||||
|
190 59.698333 -12625.161 -11081.806 4120.4275 279.73154 1962.5444
|
||||||
|
200 59.87495 -12794.677 -11246.756 4387.202 280.55912 1854.7836
|
||||||
|
Loop time of 35.3334 on 1 procs for 200 steps with 8674 atoms
|
||||||
|
|
||||||
|
Performance: 0.039 ns/day, 613.427 hours/ns, 5.660 timesteps/s, 49.098 katom-step/s
|
||||||
|
97.8% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 27.948 | 27.948 | 27.948 | 0.0 | 79.10
|
||||||
|
Bond | 0.12842 | 0.12842 | 0.12842 | 0.0 | 0.36
|
||||||
|
Kspace | 2.4577 | 2.4577 | 2.4577 | 0.0 | 6.96
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.11986 | 0.11986 | 0.11986 | 0.0 | 0.34
|
||||||
|
Output | 0.0021166 | 0.0021166 | 0.0021166 | 0.0 | 0.01
|
||||||
|
Modify | 4.617 | 4.617 | 4.617 | 0.0 | 13.07
|
||||||
|
Other | | 0.06042 | | | 0.17
|
||||||
|
|
||||||
|
Nlocal: 8674 ave 8674 max 8674 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 27366 ave 27366 max 27366 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 4.48585e+06 ave 4.48585e+06 max 4.48585e+06 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 4485849
|
||||||
|
Ave neighs/atom = 517.16036
|
||||||
|
Ave special neighs/atom = 2.2573207
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
Total wall time: 0:00:35
|
||||||
146
examples/PACKAGES/pimd/prot-hairpin/log.25Feb23.scp.g++.8.2
Normal file
146
examples/PACKAGES/pimd/prot-hairpin/log.25Feb23.scp.g++.8.2
Normal file
@ -0,0 +1,146 @@
|
|||||||
|
LAMMPS (8 Feb 2023)
|
||||||
|
Processor partition = 2
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
variable ibead uloop 8 pad
|
||||||
|
|
||||||
|
units real
|
||||||
|
neigh_modify delay 2 every 1
|
||||||
|
|
||||||
|
atom_style full
|
||||||
|
bond_style harmonic
|
||||||
|
angle_style charmm
|
||||||
|
dihedral_style charmm
|
||||||
|
improper_style harmonic
|
||||||
|
|
||||||
|
pair_style lj/charmm/coul/long 11 12
|
||||||
|
pair_modify mix arithmetic
|
||||||
|
kspace_style pppm 1e-4
|
||||||
|
|
||||||
|
read_data system.data
|
||||||
|
Reading data file ...
|
||||||
|
orthogonal box = (-23.109 -22.733 -23.141) to (22.853 22.912 22.8)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
reading atoms ...
|
||||||
|
8674 atoms
|
||||||
|
reading velocities ...
|
||||||
|
8674 velocities
|
||||||
|
scanning bonds ...
|
||||||
|
4 = max bonds/atom
|
||||||
|
scanning angles ...
|
||||||
|
6 = max angles/atom
|
||||||
|
scanning dihedrals ...
|
||||||
|
18 = max dihedrals/atom
|
||||||
|
scanning impropers ...
|
||||||
|
1 = max impropers/atom
|
||||||
|
reading bonds ...
|
||||||
|
5869 bonds
|
||||||
|
reading angles ...
|
||||||
|
3264 angles
|
||||||
|
reading dihedrals ...
|
||||||
|
708 dihedrals
|
||||||
|
reading impropers ...
|
||||||
|
38 impropers
|
||||||
|
Finding 1-2 1-3 1-4 neighbors ...
|
||||||
|
special bond factors lj: 0 0 0
|
||||||
|
special bond factors coul: 0 0 0
|
||||||
|
4 = max # of 1-2 neighbors
|
||||||
|
9 = max # of 1-3 neighbors
|
||||||
|
17 = max # of 1-4 neighbors
|
||||||
|
21 = max # of special neighbors
|
||||||
|
special bonds CPU = 0.004 seconds
|
||||||
|
read_data CPU = 0.139 seconds
|
||||||
|
#read_restart system_${ibead}.rest1
|
||||||
|
special_bonds charmm
|
||||||
|
|
||||||
|
fix 1 all pimd/nvt method nmpimd fmass 1.0 temp 300.0 nhc 4 sp 2.0
|
||||||
|
|
||||||
|
thermo 10
|
||||||
|
thermo_style custom step temp pe etotal f_1[1] f_1[2] f_1[3]
|
||||||
|
thermo_modify colname f_1[1] espring colname f_1[2] T_ring colname f_1[3] virial
|
||||||
|
timestep 0.08
|
||||||
|
|
||||||
|
# restart 100 system_${ibead}.rest1 system_${ibead}.rest2
|
||||||
|
|
||||||
|
group prot id <= 256
|
||||||
|
256 atoms in group prot
|
||||||
|
# dump 1 prot dcd 100 prot_${ibead}.dcd
|
||||||
|
|
||||||
|
run 200
|
||||||
|
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
|
||||||
|
PPPM initialization ...
|
||||||
|
using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
|
||||||
|
G vector (1/distance) = 0.22071363
|
||||||
|
grid = 20 20 20
|
||||||
|
stencil order = 5
|
||||||
|
estimated absolute RMS force accuracy = 0.024910591
|
||||||
|
estimated relative force accuracy = 7.5017505e-05
|
||||||
|
using double precision KISS FFT
|
||||||
|
3d grid and FFT values/proc = 15625 8000
|
||||||
|
Generated 231 of 231 mixed pair_coeff terms from arithmetic mixing rule
|
||||||
|
Neighbor list info ...
|
||||||
|
update: every = 1 steps, delay = 2 steps, check = yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 14
|
||||||
|
ghost atom cutoff = 14
|
||||||
|
binsize = 7, bins = 7 7 7
|
||||||
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||||
|
(1) pair lj/charmm/coul/long, perpetual
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: half/bin/newton
|
||||||
|
stencil: half/bin/3d
|
||||||
|
bin: standard
|
||||||
|
WARNING: Inconsistent image flags (src/domain.cpp:815)
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 84.59 | 84.59 | 84.59 Mbytes
|
||||||
|
Step Temp PotEng TotEng espring T_ring virial
|
||||||
|
0 306.20099 -26166.171 -18250.089 0 0 -676.31071
|
||||||
|
10 64.17182 -26152.123 -24493.117 2.6867435 300.69318 -871.30328
|
||||||
|
20 68.223719 -26376.797 -24613.039 8.6943178 319.67938 -734.6258
|
||||||
|
30 57.962426 -26437.775 -24939.297 20.196606 271.59751 -442.97527
|
||||||
|
40 49.527052 -26345.74 -25065.339 36.486067 232.07145 -109.57718
|
||||||
|
50 50.00573 -26013.669 -24720.893 64.828577 234.31441 90.23132
|
||||||
|
60 56.176816 -25453.583 -24001.268 104.35099 263.23058 350.85294
|
||||||
|
70 54.335616 -24764.408 -23359.692 168.84911 254.60318 370.58559
|
||||||
|
80 56.386432 -24068.851 -22611.117 255.96556 264.21279 359.85013
|
||||||
|
90 57.394261 -23487.859 -22004.071 377.57122 268.93523 350.57006
|
||||||
|
100 56.595909 -23070.567 -21607.418 531.24569 265.19435 380.72648
|
||||||
|
110 56.785626 -22692.803 -21224.749 716.4839 266.08332 119.53289
|
||||||
|
120 57.068588 -22142.475 -20667.105 936.74977 267.4092 53.114976
|
||||||
|
130 57.211273 -21289.908 -19810.849 1184.7712 268.0778 165.3536
|
||||||
|
140 58.110208 -20136.125 -18633.827 1461.5509 272.28998 268.40059
|
||||||
|
150 57.980844 -18752.784 -17253.831 1762.042 271.68381 732.81511
|
||||||
|
160 58.120526 -17237.742 -15735.177 2083.496 272.33833 1353.819
|
||||||
|
170 58.192327 -15808.132 -14303.711 2418.0799 272.67477 1963.8895
|
||||||
|
180 59.169638 -14676.59 -13146.903 2755.6611 277.2542 2483.717
|
||||||
|
190 60.190674 -13997.692 -12441.609 3096.3553 282.03852 2865.7644
|
||||||
|
200 60.619191 -13706.35 -12139.188 3426.2396 284.04645 2830.1842
|
||||||
|
Loop time of 35.3333 on 1 procs for 200 steps with 8674 atoms
|
||||||
|
|
||||||
|
Performance: 0.039 ns/day, 613.425 hours/ns, 5.660 timesteps/s, 49.098 katom-step/s
|
||||||
|
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 27.558 | 27.558 | 27.558 | 0.0 | 77.99
|
||||||
|
Bond | 0.1313 | 0.1313 | 0.1313 | 0.0 | 0.37
|
||||||
|
Kspace | 2.4344 | 2.4344 | 2.4344 | 0.0 | 6.89
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.11913 | 0.11913 | 0.11913 | 0.0 | 0.34
|
||||||
|
Output | 0.0022372 | 0.0022372 | 0.0022372 | 0.0 | 0.01
|
||||||
|
Modify | 5.0291 | 5.0291 | 5.0291 | 0.0 | 14.23
|
||||||
|
Other | | 0.05932 | | | 0.17
|
||||||
|
|
||||||
|
Nlocal: 8674 ave 8674 max 8674 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 27366 ave 27366 max 27366 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 4.48585e+06 ave 4.48585e+06 max 4.48585e+06 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 4485849
|
||||||
|
Ave neighs/atom = 517.16036
|
||||||
|
Ave special neighs/atom = 2.2573207
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
Total wall time: 0:00:35
|
||||||
146
examples/PACKAGES/pimd/prot-hairpin/log.25Feb23.scp.g++.8.3
Normal file
146
examples/PACKAGES/pimd/prot-hairpin/log.25Feb23.scp.g++.8.3
Normal file
@ -0,0 +1,146 @@
|
|||||||
|
LAMMPS (8 Feb 2023)
|
||||||
|
Processor partition = 3
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
variable ibead uloop 8 pad
|
||||||
|
|
||||||
|
units real
|
||||||
|
neigh_modify delay 2 every 1
|
||||||
|
|
||||||
|
atom_style full
|
||||||
|
bond_style harmonic
|
||||||
|
angle_style charmm
|
||||||
|
dihedral_style charmm
|
||||||
|
improper_style harmonic
|
||||||
|
|
||||||
|
pair_style lj/charmm/coul/long 11 12
|
||||||
|
pair_modify mix arithmetic
|
||||||
|
kspace_style pppm 1e-4
|
||||||
|
|
||||||
|
read_data system.data
|
||||||
|
Reading data file ...
|
||||||
|
orthogonal box = (-23.109 -22.733 -23.141) to (22.853 22.912 22.8)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
reading atoms ...
|
||||||
|
8674 atoms
|
||||||
|
reading velocities ...
|
||||||
|
8674 velocities
|
||||||
|
scanning bonds ...
|
||||||
|
4 = max bonds/atom
|
||||||
|
scanning angles ...
|
||||||
|
6 = max angles/atom
|
||||||
|
scanning dihedrals ...
|
||||||
|
18 = max dihedrals/atom
|
||||||
|
scanning impropers ...
|
||||||
|
1 = max impropers/atom
|
||||||
|
reading bonds ...
|
||||||
|
5869 bonds
|
||||||
|
reading angles ...
|
||||||
|
3264 angles
|
||||||
|
reading dihedrals ...
|
||||||
|
708 dihedrals
|
||||||
|
reading impropers ...
|
||||||
|
38 impropers
|
||||||
|
Finding 1-2 1-3 1-4 neighbors ...
|
||||||
|
special bond factors lj: 0 0 0
|
||||||
|
special bond factors coul: 0 0 0
|
||||||
|
4 = max # of 1-2 neighbors
|
||||||
|
9 = max # of 1-3 neighbors
|
||||||
|
17 = max # of 1-4 neighbors
|
||||||
|
21 = max # of special neighbors
|
||||||
|
special bonds CPU = 0.015 seconds
|
||||||
|
read_data CPU = 0.153 seconds
|
||||||
|
#read_restart system_${ibead}.rest1
|
||||||
|
special_bonds charmm
|
||||||
|
|
||||||
|
fix 1 all pimd/nvt method nmpimd fmass 1.0 temp 300.0 nhc 4 sp 2.0
|
||||||
|
|
||||||
|
thermo 10
|
||||||
|
thermo_style custom step temp pe etotal f_1[1] f_1[2] f_1[3]
|
||||||
|
thermo_modify colname f_1[1] espring colname f_1[2] T_ring colname f_1[3] virial
|
||||||
|
timestep 0.08
|
||||||
|
|
||||||
|
# restart 100 system_${ibead}.rest1 system_${ibead}.rest2
|
||||||
|
|
||||||
|
group prot id <= 256
|
||||||
|
256 atoms in group prot
|
||||||
|
# dump 1 prot dcd 100 prot_${ibead}.dcd
|
||||||
|
|
||||||
|
run 200
|
||||||
|
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
|
||||||
|
PPPM initialization ...
|
||||||
|
using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
|
||||||
|
G vector (1/distance) = 0.22071363
|
||||||
|
grid = 20 20 20
|
||||||
|
stencil order = 5
|
||||||
|
estimated absolute RMS force accuracy = 0.024910591
|
||||||
|
estimated relative force accuracy = 7.5017505e-05
|
||||||
|
using double precision KISS FFT
|
||||||
|
3d grid and FFT values/proc = 15625 8000
|
||||||
|
Generated 231 of 231 mixed pair_coeff terms from arithmetic mixing rule
|
||||||
|
Neighbor list info ...
|
||||||
|
update: every = 1 steps, delay = 2 steps, check = yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 14
|
||||||
|
ghost atom cutoff = 14
|
||||||
|
binsize = 7, bins = 7 7 7
|
||||||
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||||
|
(1) pair lj/charmm/coul/long, perpetual
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: half/bin/newton
|
||||||
|
stencil: half/bin/3d
|
||||||
|
bin: standard
|
||||||
|
WARNING: Inconsistent image flags (src/domain.cpp:815)
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 84.59 | 84.59 | 84.59 Mbytes
|
||||||
|
Step Temp PotEng TotEng espring T_ring virial
|
||||||
|
0 306.20099 -26166.171 -18250.089 0 0 -676.31071
|
||||||
|
10 23.892089 -26194.747 -25577.075 6.0651132 382.22935 -806.80519
|
||||||
|
20 27.051257 -26510.555 -25811.21 19.798054 432.77021 -722.7628
|
||||||
|
30 27.053581 -26558.283 -25858.879 46.409761 432.8074 -314.77439
|
||||||
|
40 19.1336 -26301.271 -25806.618 80.715535 306.1023 33.240778
|
||||||
|
50 19.277021 -25564.199 -25065.839 122.0411 308.39678 420.32166
|
||||||
|
60 20.762569 -24490.516 -23953.751 171.68786 332.16281 922.0134
|
||||||
|
70 18.895283 -23277.775 -22789.283 228.13302 302.28967 1340.4892
|
||||||
|
80 20.103678 -22119.758 -21600.026 293.69148 321.62176 1692.277
|
||||||
|
90 18.733051 -21236.09 -20751.793 371.14173 299.69426 2111.5887
|
||||||
|
100 18.287299 -20684.674 -20211.9 458.53118 292.56305 2434.0418
|
||||||
|
110 18.012563 -20345.727 -19880.056 560.10663 288.16778 2560.064
|
||||||
|
120 17.92092 -19998.225 -19534.923 676.3247 286.70167 2752.7643
|
||||||
|
130 17.494577 -19524.549 -19072.269 808.35795 279.88096 3081.7784
|
||||||
|
140 17.122298 -18815.761 -18373.106 957.14076 273.92518 3209.6451
|
||||||
|
150 17.447826 -17981.659 -17530.588 1123.5613 279.13303 3627.9284
|
||||||
|
160 17.6202 -17066.393 -16610.866 1310.1872 281.8907 4230.0427
|
||||||
|
170 17.370561 -16269.055 -15819.981 1507.5411 277.89693 4602.925
|
||||||
|
180 17.444401 -15692.511 -15241.529 1720.5033 279.07824 5000.4081
|
||||||
|
190 17.587192 -15476.239 -15021.565 1938.8703 281.36263 5063.6159
|
||||||
|
200 18.000638 -15470.948 -15005.586 2164.2187 287.977 4707.0585
|
||||||
|
Loop time of 35.3335 on 1 procs for 200 steps with 8674 atoms
|
||||||
|
|
||||||
|
Performance: 0.039 ns/day, 613.428 hours/ns, 5.660 timesteps/s, 49.098 katom-step/s
|
||||||
|
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 27.094 | 27.094 | 27.094 | 0.0 | 76.68
|
||||||
|
Bond | 0.1276 | 0.1276 | 0.1276 | 0.0 | 0.36
|
||||||
|
Kspace | 2.3873 | 2.3873 | 2.3873 | 0.0 | 6.76
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.11312 | 0.11312 | 0.11312 | 0.0 | 0.32
|
||||||
|
Output | 0.0020657 | 0.0020657 | 0.0020657 | 0.0 | 0.01
|
||||||
|
Modify | 5.5507 | 5.5507 | 5.5507 | 0.0 | 15.71
|
||||||
|
Other | | 0.05892 | | | 0.17
|
||||||
|
|
||||||
|
Nlocal: 8674 ave 8674 max 8674 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 27366 ave 27366 max 27366 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 4.48585e+06 ave 4.48585e+06 max 4.48585e+06 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 4485849
|
||||||
|
Ave neighs/atom = 517.16036
|
||||||
|
Ave special neighs/atom = 2.2573207
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
Total wall time: 0:00:35
|
||||||
146
examples/PACKAGES/pimd/prot-hairpin/log.25Feb23.scp.g++.8.4
Normal file
146
examples/PACKAGES/pimd/prot-hairpin/log.25Feb23.scp.g++.8.4
Normal file
@ -0,0 +1,146 @@
|
|||||||
|
LAMMPS (8 Feb 2023)
|
||||||
|
Processor partition = 4
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
variable ibead uloop 8 pad
|
||||||
|
|
||||||
|
units real
|
||||||
|
neigh_modify delay 2 every 1
|
||||||
|
|
||||||
|
atom_style full
|
||||||
|
bond_style harmonic
|
||||||
|
angle_style charmm
|
||||||
|
dihedral_style charmm
|
||||||
|
improper_style harmonic
|
||||||
|
|
||||||
|
pair_style lj/charmm/coul/long 11 12
|
||||||
|
pair_modify mix arithmetic
|
||||||
|
kspace_style pppm 1e-4
|
||||||
|
|
||||||
|
read_data system.data
|
||||||
|
Reading data file ...
|
||||||
|
orthogonal box = (-23.109 -22.733 -23.141) to (22.853 22.912 22.8)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
reading atoms ...
|
||||||
|
8674 atoms
|
||||||
|
reading velocities ...
|
||||||
|
8674 velocities
|
||||||
|
scanning bonds ...
|
||||||
|
4 = max bonds/atom
|
||||||
|
scanning angles ...
|
||||||
|
6 = max angles/atom
|
||||||
|
scanning dihedrals ...
|
||||||
|
18 = max dihedrals/atom
|
||||||
|
scanning impropers ...
|
||||||
|
1 = max impropers/atom
|
||||||
|
reading bonds ...
|
||||||
|
5869 bonds
|
||||||
|
reading angles ...
|
||||||
|
3264 angles
|
||||||
|
reading dihedrals ...
|
||||||
|
708 dihedrals
|
||||||
|
reading impropers ...
|
||||||
|
38 impropers
|
||||||
|
Finding 1-2 1-3 1-4 neighbors ...
|
||||||
|
special bond factors lj: 0 0 0
|
||||||
|
special bond factors coul: 0 0 0
|
||||||
|
4 = max # of 1-2 neighbors
|
||||||
|
9 = max # of 1-3 neighbors
|
||||||
|
17 = max # of 1-4 neighbors
|
||||||
|
21 = max # of special neighbors
|
||||||
|
special bonds CPU = 0.004 seconds
|
||||||
|
read_data CPU = 0.138 seconds
|
||||||
|
#read_restart system_${ibead}.rest1
|
||||||
|
special_bonds charmm
|
||||||
|
|
||||||
|
fix 1 all pimd/nvt method nmpimd fmass 1.0 temp 300.0 nhc 4 sp 2.0
|
||||||
|
|
||||||
|
thermo 10
|
||||||
|
thermo_style custom step temp pe etotal f_1[1] f_1[2] f_1[3]
|
||||||
|
thermo_modify colname f_1[1] espring colname f_1[2] T_ring colname f_1[3] virial
|
||||||
|
timestep 0.08
|
||||||
|
|
||||||
|
# restart 100 system_${ibead}.rest1 system_${ibead}.rest2
|
||||||
|
|
||||||
|
group prot id <= 256
|
||||||
|
256 atoms in group prot
|
||||||
|
# dump 1 prot dcd 100 prot_${ibead}.dcd
|
||||||
|
|
||||||
|
run 200
|
||||||
|
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
|
||||||
|
PPPM initialization ...
|
||||||
|
using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
|
||||||
|
G vector (1/distance) = 0.22071363
|
||||||
|
grid = 20 20 20
|
||||||
|
stencil order = 5
|
||||||
|
estimated absolute RMS force accuracy = 0.024910591
|
||||||
|
estimated relative force accuracy = 7.5017505e-05
|
||||||
|
using double precision KISS FFT
|
||||||
|
3d grid and FFT values/proc = 15625 8000
|
||||||
|
Generated 231 of 231 mixed pair_coeff terms from arithmetic mixing rule
|
||||||
|
Neighbor list info ...
|
||||||
|
update: every = 1 steps, delay = 2 steps, check = yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 14
|
||||||
|
ghost atom cutoff = 14
|
||||||
|
binsize = 7, bins = 7 7 7
|
||||||
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||||
|
(1) pair lj/charmm/coul/long, perpetual
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: half/bin/newton
|
||||||
|
stencil: half/bin/3d
|
||||||
|
bin: standard
|
||||||
|
WARNING: Inconsistent image flags (src/domain.cpp:815)
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 84.59 | 84.59 | 84.59 Mbytes
|
||||||
|
Step Temp PotEng TotEng espring T_ring virial
|
||||||
|
0 306.20099 -26166.171 -18250.089 0 0 -676.31071
|
||||||
|
10 23.892095 -26119.899 -25502.227 4.2771563 382.22944 -813.96512
|
||||||
|
20 27.051103 -26287.602 -25588.262 15.607084 432.76775 -745.77933
|
||||||
|
30 27.042026 -26290.973 -25591.867 35.550734 432.62253 -326.69805
|
||||||
|
40 19.133546 -26173.654 -25679.002 70.11544 306.10144 -11.324153
|
||||||
|
50 19.302675 -25883.61 -25384.586 121.68648 308.8072 290.09295
|
||||||
|
60 20.704866 -25425.468 -24890.194 201.50535 331.23967 650.74045
|
||||||
|
70 18.95281 -24809.575 -24319.596 321.84847 303.21 967.87686
|
||||||
|
80 20.178541 -24115.258 -23593.591 491.86818 322.81943 1230.7506
|
||||||
|
90 18.755289 -23448.841 -22963.969 726.07287 300.05003 1426.7932
|
||||||
|
100 18.159265 -22868.418 -22398.954 1013.598 290.51475 1609.3405
|
||||||
|
110 17.922985 -22283.38 -21820.025 1355.5366 286.7347 1483.5981
|
||||||
|
120 17.617358 -21583.469 -21128.015 1747.6539 281.84524 1444.208
|
||||||
|
130 17.233206 -20748.165 -20302.643 2173.0115 275.6995 1597.8139
|
||||||
|
140 17.06066 -19726.034 -19284.972 2629.6918 272.9391 1704.3744
|
||||||
|
150 17.004216 -18648.306 -18208.703 3099.2098 272.0361 2025.6026
|
||||||
|
160 17.414218 -17588.638 -17138.435 3580.8838 278.59537 2747.2565
|
||||||
|
170 17.295959 -16669.449 -16222.304 4058.5589 276.70344 3432.2976
|
||||||
|
180 17.706054 -15991.367 -15533.62 4524.6837 283.26421 4008.5413
|
||||||
|
190 17.649786 -15623.329 -15167.037 4968.3076 282.36402 4251.4209
|
||||||
|
200 17.914982 -15484.434 -15021.286 5382.5961 286.60667 4187.5146
|
||||||
|
Loop time of 35.3335 on 1 procs for 200 steps with 8674 atoms
|
||||||
|
|
||||||
|
Performance: 0.039 ns/day, 613.428 hours/ns, 5.660 timesteps/s, 49.098 katom-step/s
|
||||||
|
98.1% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 27.644 | 27.644 | 27.644 | 0.0 | 78.24
|
||||||
|
Bond | 0.1292 | 0.1292 | 0.1292 | 0.0 | 0.37
|
||||||
|
Kspace | 2.4108 | 2.4108 | 2.4108 | 0.0 | 6.82
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.12913 | 0.12913 | 0.12913 | 0.0 | 0.37
|
||||||
|
Output | 0.0021704 | 0.0021704 | 0.0021704 | 0.0 | 0.01
|
||||||
|
Modify | 4.959 | 4.959 | 4.959 | 0.0 | 14.03
|
||||||
|
Other | | 0.05951 | | | 0.17
|
||||||
|
|
||||||
|
Nlocal: 8674 ave 8674 max 8674 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 27366 ave 27366 max 27366 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 4.48585e+06 ave 4.48585e+06 max 4.48585e+06 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 4485849
|
||||||
|
Ave neighs/atom = 517.16036
|
||||||
|
Ave special neighs/atom = 2.2573207
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
Total wall time: 0:00:35
|
||||||
146
examples/PACKAGES/pimd/prot-hairpin/log.25Feb23.scp.g++.8.5
Normal file
146
examples/PACKAGES/pimd/prot-hairpin/log.25Feb23.scp.g++.8.5
Normal file
@ -0,0 +1,146 @@
|
|||||||
|
LAMMPS (8 Feb 2023)
|
||||||
|
Processor partition = 5
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
variable ibead uloop 8 pad
|
||||||
|
|
||||||
|
units real
|
||||||
|
neigh_modify delay 2 every 1
|
||||||
|
|
||||||
|
atom_style full
|
||||||
|
bond_style harmonic
|
||||||
|
angle_style charmm
|
||||||
|
dihedral_style charmm
|
||||||
|
improper_style harmonic
|
||||||
|
|
||||||
|
pair_style lj/charmm/coul/long 11 12
|
||||||
|
pair_modify mix arithmetic
|
||||||
|
kspace_style pppm 1e-4
|
||||||
|
|
||||||
|
read_data system.data
|
||||||
|
Reading data file ...
|
||||||
|
orthogonal box = (-23.109 -22.733 -23.141) to (22.853 22.912 22.8)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
reading atoms ...
|
||||||
|
8674 atoms
|
||||||
|
reading velocities ...
|
||||||
|
8674 velocities
|
||||||
|
scanning bonds ...
|
||||||
|
4 = max bonds/atom
|
||||||
|
scanning angles ...
|
||||||
|
6 = max angles/atom
|
||||||
|
scanning dihedrals ...
|
||||||
|
18 = max dihedrals/atom
|
||||||
|
scanning impropers ...
|
||||||
|
1 = max impropers/atom
|
||||||
|
reading bonds ...
|
||||||
|
5869 bonds
|
||||||
|
reading angles ...
|
||||||
|
3264 angles
|
||||||
|
reading dihedrals ...
|
||||||
|
708 dihedrals
|
||||||
|
reading impropers ...
|
||||||
|
38 impropers
|
||||||
|
Finding 1-2 1-3 1-4 neighbors ...
|
||||||
|
special bond factors lj: 0 0 0
|
||||||
|
special bond factors coul: 0 0 0
|
||||||
|
4 = max # of 1-2 neighbors
|
||||||
|
9 = max # of 1-3 neighbors
|
||||||
|
17 = max # of 1-4 neighbors
|
||||||
|
21 = max # of special neighbors
|
||||||
|
special bonds CPU = 0.004 seconds
|
||||||
|
read_data CPU = 0.139 seconds
|
||||||
|
#read_restart system_${ibead}.rest1
|
||||||
|
special_bonds charmm
|
||||||
|
|
||||||
|
fix 1 all pimd/nvt method nmpimd fmass 1.0 temp 300.0 nhc 4 sp 2.0
|
||||||
|
|
||||||
|
thermo 10
|
||||||
|
thermo_style custom step temp pe etotal f_1[1] f_1[2] f_1[3]
|
||||||
|
thermo_modify colname f_1[1] espring colname f_1[2] T_ring colname f_1[3] virial
|
||||||
|
timestep 0.08
|
||||||
|
|
||||||
|
# restart 100 system_${ibead}.rest1 system_${ibead}.rest2
|
||||||
|
|
||||||
|
group prot id <= 256
|
||||||
|
256 atoms in group prot
|
||||||
|
# dump 1 prot dcd 100 prot_${ibead}.dcd
|
||||||
|
|
||||||
|
run 200
|
||||||
|
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
|
||||||
|
PPPM initialization ...
|
||||||
|
using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
|
||||||
|
G vector (1/distance) = 0.22071363
|
||||||
|
grid = 20 20 20
|
||||||
|
stencil order = 5
|
||||||
|
estimated absolute RMS force accuracy = 0.024910591
|
||||||
|
estimated relative force accuracy = 7.5017505e-05
|
||||||
|
using double precision KISS FFT
|
||||||
|
3d grid and FFT values/proc = 15625 8000
|
||||||
|
Generated 231 of 231 mixed pair_coeff terms from arithmetic mixing rule
|
||||||
|
Neighbor list info ...
|
||||||
|
update: every = 1 steps, delay = 2 steps, check = yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 14
|
||||||
|
ghost atom cutoff = 14
|
||||||
|
binsize = 7, bins = 7 7 7
|
||||||
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||||
|
(1) pair lj/charmm/coul/long, perpetual
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: half/bin/newton
|
||||||
|
stencil: half/bin/3d
|
||||||
|
bin: standard
|
||||||
|
WARNING: Inconsistent image flags (src/domain.cpp:815)
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 84.59 | 84.59 | 84.59 Mbytes
|
||||||
|
Step Temp PotEng TotEng espring T_ring virial
|
||||||
|
0 306.20099 -26166.171 -18250.089 0 0 -676.31071
|
||||||
|
10 14.020019 -26051.605 -25689.152 7.3596437 382.89455 -789.8534
|
||||||
|
20 15.752865 -25975.95 -25568.698 25.331469 430.21956 -594.00538
|
||||||
|
30 17.181375 -25873.108 -25428.926 57.426817 469.23297 -181.78718
|
||||||
|
40 11.772036 -25785.82 -25481.483 101.0172 321.50089 318.12089
|
||||||
|
50 11.907234 -25813.038 -25505.205 157.46734 325.19321 630.72419
|
||||||
|
60 12.407378 -25738.74 -25417.978 232.72881 338.85245 1042.2805
|
||||||
|
70 11.569463 -25485.646 -25186.546 331.59654 315.9685 1219.4474
|
||||||
|
80 12.423569 -25007.927 -24686.746 455.84829 339.29462 1585.4189
|
||||||
|
90 11.222078 -24360.128 -24070.009 610.51406 306.48124 1770.0165
|
||||||
|
100 10.746584 -23649.481 -23371.654 794.88729 293.49524 1751.0868
|
||||||
|
110 10.688659 -22906.499 -22630.17 1011.4935 291.91326 1164.4167
|
||||||
|
120 10.413653 -22131.25 -21862.03 1258.7802 284.40268 494.75639
|
||||||
|
130 10.207431 -21354.621 -21090.733 1532.012 278.77066 -85.33744
|
||||||
|
140 9.9484212 -20506.422 -20249.23 1833.2006 271.69695 -582.25635
|
||||||
|
150 9.8592991 -19641.288 -19386.399 2150.5002 269.26298 -860.97106
|
||||||
|
160 9.9476229 -18750.371 -18493.199 2484.32 271.67515 -781.67257
|
||||||
|
170 9.9050652 -17855.648 -17599.576 2822.3305 270.51287 -564.01235
|
||||||
|
180 9.9461836 -17049.565 -16792.431 3164.947 271.63584 -414.44888
|
||||||
|
190 9.9650455 -16346.398 -16088.776 3500.8641 272.15097 -250.509
|
||||||
|
200 10.114117 -15721.822 -15460.346 3824.3372 276.22219 -539.50977
|
||||||
|
Loop time of 35.3336 on 1 procs for 200 steps with 8674 atoms
|
||||||
|
|
||||||
|
Performance: 0.039 ns/day, 613.431 hours/ns, 5.660 timesteps/s, 49.098 katom-step/s
|
||||||
|
98.8% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 27.569 | 27.569 | 27.569 | 0.0 | 78.03
|
||||||
|
Bond | 0.13166 | 0.13166 | 0.13166 | 0.0 | 0.37
|
||||||
|
Kspace | 2.4398 | 2.4398 | 2.4398 | 0.0 | 6.91
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.34
|
||||||
|
Output | 0.0022707 | 0.0022707 | 0.0022707 | 0.0 | 0.01
|
||||||
|
Modify | 5.0103 | 5.0103 | 5.0103 | 0.0 | 14.18
|
||||||
|
Other | | 0.05914 | | | 0.17
|
||||||
|
|
||||||
|
Nlocal: 8674 ave 8674 max 8674 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 27366 ave 27366 max 27366 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 4.48585e+06 ave 4.48585e+06 max 4.48585e+06 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 4485849
|
||||||
|
Ave neighs/atom = 517.16036
|
||||||
|
Ave special neighs/atom = 2.2573207
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
Total wall time: 0:00:35
|
||||||
146
examples/PACKAGES/pimd/prot-hairpin/log.25Feb23.scp.g++.8.6
Normal file
146
examples/PACKAGES/pimd/prot-hairpin/log.25Feb23.scp.g++.8.6
Normal file
@ -0,0 +1,146 @@
|
|||||||
|
LAMMPS (8 Feb 2023)
|
||||||
|
Processor partition = 6
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
variable ibead uloop 8 pad
|
||||||
|
|
||||||
|
units real
|
||||||
|
neigh_modify delay 2 every 1
|
||||||
|
|
||||||
|
atom_style full
|
||||||
|
bond_style harmonic
|
||||||
|
angle_style charmm
|
||||||
|
dihedral_style charmm
|
||||||
|
improper_style harmonic
|
||||||
|
|
||||||
|
pair_style lj/charmm/coul/long 11 12
|
||||||
|
pair_modify mix arithmetic
|
||||||
|
kspace_style pppm 1e-4
|
||||||
|
|
||||||
|
read_data system.data
|
||||||
|
Reading data file ...
|
||||||
|
orthogonal box = (-23.109 -22.733 -23.141) to (22.853 22.912 22.8)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
reading atoms ...
|
||||||
|
8674 atoms
|
||||||
|
reading velocities ...
|
||||||
|
8674 velocities
|
||||||
|
scanning bonds ...
|
||||||
|
4 = max bonds/atom
|
||||||
|
scanning angles ...
|
||||||
|
6 = max angles/atom
|
||||||
|
scanning dihedrals ...
|
||||||
|
18 = max dihedrals/atom
|
||||||
|
scanning impropers ...
|
||||||
|
1 = max impropers/atom
|
||||||
|
reading bonds ...
|
||||||
|
5869 bonds
|
||||||
|
reading angles ...
|
||||||
|
3264 angles
|
||||||
|
reading dihedrals ...
|
||||||
|
708 dihedrals
|
||||||
|
reading impropers ...
|
||||||
|
38 impropers
|
||||||
|
Finding 1-2 1-3 1-4 neighbors ...
|
||||||
|
special bond factors lj: 0 0 0
|
||||||
|
special bond factors coul: 0 0 0
|
||||||
|
4 = max # of 1-2 neighbors
|
||||||
|
9 = max # of 1-3 neighbors
|
||||||
|
17 = max # of 1-4 neighbors
|
||||||
|
21 = max # of special neighbors
|
||||||
|
special bonds CPU = 0.004 seconds
|
||||||
|
read_data CPU = 0.139 seconds
|
||||||
|
#read_restart system_${ibead}.rest1
|
||||||
|
special_bonds charmm
|
||||||
|
|
||||||
|
fix 1 all pimd/nvt method nmpimd fmass 1.0 temp 300.0 nhc 4 sp 2.0
|
||||||
|
|
||||||
|
thermo 10
|
||||||
|
thermo_style custom step temp pe etotal f_1[1] f_1[2] f_1[3]
|
||||||
|
thermo_modify colname f_1[1] espring colname f_1[2] T_ring colname f_1[3] virial
|
||||||
|
timestep 0.08
|
||||||
|
|
||||||
|
# restart 100 system_${ibead}.rest1 system_${ibead}.rest2
|
||||||
|
|
||||||
|
group prot id <= 256
|
||||||
|
256 atoms in group prot
|
||||||
|
# dump 1 prot dcd 100 prot_${ibead}.dcd
|
||||||
|
|
||||||
|
run 200
|
||||||
|
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
|
||||||
|
PPPM initialization ...
|
||||||
|
using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
|
||||||
|
G vector (1/distance) = 0.22071363
|
||||||
|
grid = 20 20 20
|
||||||
|
stencil order = 5
|
||||||
|
estimated absolute RMS force accuracy = 0.024910591
|
||||||
|
estimated relative force accuracy = 7.5017505e-05
|
||||||
|
using double precision KISS FFT
|
||||||
|
3d grid and FFT values/proc = 15625 8000
|
||||||
|
Generated 231 of 231 mixed pair_coeff terms from arithmetic mixing rule
|
||||||
|
Neighbor list info ...
|
||||||
|
update: every = 1 steps, delay = 2 steps, check = yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 14
|
||||||
|
ghost atom cutoff = 14
|
||||||
|
binsize = 7, bins = 7 7 7
|
||||||
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||||
|
(1) pair lj/charmm/coul/long, perpetual
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: half/bin/newton
|
||||||
|
stencil: half/bin/3d
|
||||||
|
bin: standard
|
||||||
|
WARNING: Inconsistent image flags (src/domain.cpp:815)
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 84.59 | 84.59 | 84.59 Mbytes
|
||||||
|
Step Temp PotEng TotEng espring T_ring virial
|
||||||
|
0 306.20099 -26166.171 -18250.089 0 0 -676.31071
|
||||||
|
10 14.02002 -25861.333 -25498.879 45.268744 382.8946 -722.47561
|
||||||
|
20 15.752886 -25289.441 -24882.188 135.42322 430.22014 -482.48877
|
||||||
|
30 17.181691 -24659.071 -24214.881 316.76011 469.24159 115.80651
|
||||||
|
40 11.76983 -24165.345 -23861.065 544.21259 321.44065 710.32531
|
||||||
|
50 11.904289 -24034.29 -23726.534 812.12301 325.1128 1057.7309
|
||||||
|
60 12.409559 -23964.986 -23644.167 1115.614 338.91201 1490.6948
|
||||||
|
70 11.53241 -23718.204 -23420.061 1442.0767 314.95657 1654.3805
|
||||||
|
80 12.377693 -23123.366 -22803.371 1794.1167 338.04173 2019.537
|
||||||
|
90 11.21341 -22129.26 -21839.365 2172.5974 306.24451 2037.5349
|
||||||
|
100 10.778526 -20922.126 -20643.474 2553.3173 294.36759 1922.6067
|
||||||
|
110 10.656113 -19666.579 -19391.091 2944.1884 291.02442 1115.4533
|
||||||
|
120 10.374573 -18508.305 -18240.096 3331.7564 283.3354 401.15223
|
||||||
|
130 10.057534 -17613.953 -17353.939 3714.254 274.67688 -248.49945
|
||||||
|
140 9.7972276 -16953.726 -16700.443 4076.4386 267.56777 -841.79062
|
||||||
|
150 9.8266474 -16502.516 -16248.472 4422.7241 268.37124 -1155.8854
|
||||||
|
160 9.9655308 -16127.142 -15869.507 4748.4514 272.16422 -1094.1994
|
||||||
|
170 9.9292831 -15818.923 -15562.225 5045.9331 271.17428 -884.00102
|
||||||
|
180 10.157102 -15473.205 -15210.618 5313.5511 277.39613 -553.25499
|
||||||
|
190 10.068063 -15095.751 -14835.466 5545.0144 274.96443 -237.36247
|
||||||
|
200 10.155151 -14754.017 -14491.48 5742.1288 277.34285 -332.89648
|
||||||
|
Loop time of 35.3338 on 1 procs for 200 steps with 8674 atoms
|
||||||
|
|
||||||
|
Performance: 0.039 ns/day, 613.434 hours/ns, 5.660 timesteps/s, 49.098 katom-step/s
|
||||||
|
97.5% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 27.875 | 27.875 | 27.875 | 0.0 | 78.89
|
||||||
|
Bond | 0.12707 | 0.12707 | 0.12707 | 0.0 | 0.36
|
||||||
|
Kspace | 2.4348 | 2.4348 | 2.4348 | 0.0 | 6.89
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.11906 | 0.11906 | 0.11906 | 0.0 | 0.34
|
||||||
|
Output | 0.0021503 | 0.0021503 | 0.0021503 | 0.0 | 0.01
|
||||||
|
Modify | 4.7164 | 4.7164 | 4.7164 | 0.0 | 13.35
|
||||||
|
Other | | 0.05955 | | | 0.17
|
||||||
|
|
||||||
|
Nlocal: 8674 ave 8674 max 8674 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 27366 ave 27366 max 27366 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 4.48585e+06 ave 4.48585e+06 max 4.48585e+06 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 4485849
|
||||||
|
Ave neighs/atom = 517.16036
|
||||||
|
Ave special neighs/atom = 2.2573207
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
Total wall time: 0:00:35
|
||||||
146
examples/PACKAGES/pimd/prot-hairpin/log.25Feb23.scp.g++.8.7
Normal file
146
examples/PACKAGES/pimd/prot-hairpin/log.25Feb23.scp.g++.8.7
Normal file
@ -0,0 +1,146 @@
|
|||||||
|
LAMMPS (8 Feb 2023)
|
||||||
|
Processor partition = 7
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
variable ibead uloop 8 pad
|
||||||
|
|
||||||
|
units real
|
||||||
|
neigh_modify delay 2 every 1
|
||||||
|
|
||||||
|
atom_style full
|
||||||
|
bond_style harmonic
|
||||||
|
angle_style charmm
|
||||||
|
dihedral_style charmm
|
||||||
|
improper_style harmonic
|
||||||
|
|
||||||
|
pair_style lj/charmm/coul/long 11 12
|
||||||
|
pair_modify mix arithmetic
|
||||||
|
kspace_style pppm 1e-4
|
||||||
|
|
||||||
|
read_data system.data
|
||||||
|
Reading data file ...
|
||||||
|
orthogonal box = (-23.109 -22.733 -23.141) to (22.853 22.912 22.8)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
reading atoms ...
|
||||||
|
8674 atoms
|
||||||
|
reading velocities ...
|
||||||
|
8674 velocities
|
||||||
|
scanning bonds ...
|
||||||
|
4 = max bonds/atom
|
||||||
|
scanning angles ...
|
||||||
|
6 = max angles/atom
|
||||||
|
scanning dihedrals ...
|
||||||
|
18 = max dihedrals/atom
|
||||||
|
scanning impropers ...
|
||||||
|
1 = max impropers/atom
|
||||||
|
reading bonds ...
|
||||||
|
5869 bonds
|
||||||
|
reading angles ...
|
||||||
|
3264 angles
|
||||||
|
reading dihedrals ...
|
||||||
|
708 dihedrals
|
||||||
|
reading impropers ...
|
||||||
|
38 impropers
|
||||||
|
Finding 1-2 1-3 1-4 neighbors ...
|
||||||
|
special bond factors lj: 0 0 0
|
||||||
|
special bond factors coul: 0 0 0
|
||||||
|
4 = max # of 1-2 neighbors
|
||||||
|
9 = max # of 1-3 neighbors
|
||||||
|
17 = max # of 1-4 neighbors
|
||||||
|
21 = max # of special neighbors
|
||||||
|
special bonds CPU = 0.004 seconds
|
||||||
|
read_data CPU = 0.138 seconds
|
||||||
|
#read_restart system_${ibead}.rest1
|
||||||
|
special_bonds charmm
|
||||||
|
|
||||||
|
fix 1 all pimd/nvt method nmpimd fmass 1.0 temp 300.0 nhc 4 sp 2.0
|
||||||
|
|
||||||
|
thermo 10
|
||||||
|
thermo_style custom step temp pe etotal f_1[1] f_1[2] f_1[3]
|
||||||
|
thermo_modify colname f_1[1] espring colname f_1[2] T_ring colname f_1[3] virial
|
||||||
|
timestep 0.08
|
||||||
|
|
||||||
|
# restart 100 system_${ibead}.rest1 system_${ibead}.rest2
|
||||||
|
|
||||||
|
group prot id <= 256
|
||||||
|
256 atoms in group prot
|
||||||
|
# dump 1 prot dcd 100 prot_${ibead}.dcd
|
||||||
|
|
||||||
|
run 200
|
||||||
|
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
|
||||||
|
PPPM initialization ...
|
||||||
|
using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
|
||||||
|
G vector (1/distance) = 0.22071363
|
||||||
|
grid = 20 20 20
|
||||||
|
stencil order = 5
|
||||||
|
estimated absolute RMS force accuracy = 0.024910591
|
||||||
|
estimated relative force accuracy = 7.5017505e-05
|
||||||
|
using double precision KISS FFT
|
||||||
|
3d grid and FFT values/proc = 15625 8000
|
||||||
|
Generated 231 of 231 mixed pair_coeff terms from arithmetic mixing rule
|
||||||
|
Neighbor list info ...
|
||||||
|
update: every = 1 steps, delay = 2 steps, check = yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 14
|
||||||
|
ghost atom cutoff = 14
|
||||||
|
binsize = 7, bins = 7 7 7
|
||||||
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||||
|
(1) pair lj/charmm/coul/long, perpetual
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: half/bin/newton
|
||||||
|
stencil: half/bin/3d
|
||||||
|
bin: standard
|
||||||
|
WARNING: Inconsistent image flags (src/domain.cpp:815)
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 84.59 | 84.59 | 84.59 Mbytes
|
||||||
|
Step Temp PotEng TotEng espring T_ring virial
|
||||||
|
0 306.20099 -26166.171 -18250.089 0 0 -676.31071
|
||||||
|
10 11.858328 -24949.912 -24643.343 11.21746 379.42274 -589.42772
|
||||||
|
20 13.313433 -22332.782 -21988.595 25.891404 425.98075 -189.42618
|
||||||
|
30 14.492332 -18605.094 -18230.43 60.87232 463.70115 853.22726
|
||||||
|
40 10.100576 -15158.156 -14897.03 103.87947 323.18115 1870.5664
|
||||||
|
50 10.437976 -12976.762 -12706.913 161.50852 333.97672 2649.3283
|
||||||
|
60 10.544993 -11868.561 -11595.946 225.58416 337.40089 3264.9267
|
||||||
|
70 9.756396 -11851.23 -11599.002 303.66274 312.16868 3549.9084
|
||||||
|
80 10.642372 -12316.225 -12041.092 392.92619 340.51663 3853.3301
|
||||||
|
90 9.3834726 -12853.33 -12610.744 501.5373 300.2365 3943.7218
|
||||||
|
100 8.9858656 -13254.517 -13022.21 619.67563 287.51455 3852.5038
|
||||||
|
110 8.9674385 -13407.55 -13175.719 752.87088 286.92495 3047.0516
|
||||||
|
120 8.7200626 -13430.184 -13204.748 897.34682 279.00983 2614.6547
|
||||||
|
130 8.4404226 -13413.462 -13195.256 1051.1979 270.06239 2361.7563
|
||||||
|
140 8.1867868 -13405.663 -13194.013 1215.2723 261.94697 2042.4666
|
||||||
|
150 8.26024 -13427.11 -13213.561 1389.0864 264.29721 2179.5219
|
||||||
|
160 8.2139102 -13403.956 -13191.605 1573.9454 262.81482 2489.6486
|
||||||
|
170 8.2258918 -13367.291 -13154.631 1768.2198 263.19819 2793.6911
|
||||||
|
180 8.4548603 -13245.62 -13027.04 1968.4468 270.52434 3070.2942
|
||||||
|
190 8.4589955 -12920.954 -12702.268 2174.1321 270.65665 3360.4993
|
||||||
|
200 8.537811 -12448.973 -12228.248 2382.746 273.17846 3370.2077
|
||||||
|
Loop time of 35.3334 on 1 procs for 200 steps with 8674 atoms
|
||||||
|
|
||||||
|
Performance: 0.039 ns/day, 613.428 hours/ns, 5.660 timesteps/s, 49.098 katom-step/s
|
||||||
|
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 27.709 | 27.709 | 27.709 | 0.0 | 78.42
|
||||||
|
Bond | 0.13165 | 0.13165 | 0.13165 | 0.0 | 0.37
|
||||||
|
Kspace | 2.4416 | 2.4416 | 2.4416 | 0.0 | 6.91
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.12826 | 0.12826 | 0.12826 | 0.0 | 0.36
|
||||||
|
Output | 0.002116 | 0.002116 | 0.002116 | 0.0 | 0.01
|
||||||
|
Modify | 4.863 | 4.863 | 4.863 | 0.0 | 13.76
|
||||||
|
Other | | 0.05754 | | | 0.16
|
||||||
|
|
||||||
|
Nlocal: 8674 ave 8674 max 8674 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 27366 ave 27366 max 27366 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 4.48585e+06 ave 4.48585e+06 max 4.48585e+06 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 4485849
|
||||||
|
Ave neighs/atom = 517.16036
|
||||||
|
Ave special neighs/atom = 2.2573207
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
Total wall time: 0:00:35
|
||||||
Reference in New Issue
Block a user