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lammps/examples/qeq/log.20Apr21.qeq.buck.g++.4
Axel Kohlmeyer 799fb284c8 small updates to the QEQ package for better testing 
- add a "warn no/yes" keyword/value pair to allow turning of the convergence warning
- add a scalar compute to retrieve the number of QEq itration from the fix
- update the buck example input to run all QEq methods from a common restart
- document changes
2021-04-20 14:00:51 -04:00

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LAMMPS (8 Apr 2021)
using 1 OpenMP thread(s) per MPI task
# This example demonstrates the use of various fix qeq variants with
# a pair style using charges, in this case pair_style buck/coul/long
units metal
atom_style charge
read_data data.aC
Reading data file ...
orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256)
1 by 2 by 2 MPI processor grid
reading atoms ...
1200 atoms
read_data CPU = 0.009 seconds
#replicate 2 2 2
pair_style buck/coul/long 12.0
pair_coeff 2 2 1388.77 .3623188 175.0
pair_coeff 1 2 18003 .2052124 133.5381
pair_coeff 1 1 0 .1 0
fix 2 all qeq/shielded 1 10 1.0e-20 10 param.qeq2
include buck.inc
kspace_style pppm 1e-6
neighbor 1.0 bin
neigh_modify delay 0 every 1 check yes
group type1 type 1
400 atoms in group type1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
group type2 type 2
800 atoms in group type2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
variable qtot equal count(type1)*c_q1+count(type2)*c_q2
variable nqeq equal f_2
thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq
thermo 10
thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f"
timestep 0.0001
fix 1 all nve
velocity all create 300.0 1281937
run 0 post no
PPPM initialization ...
using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
G vector (1/distance) = 0.30705229
grid = 48 48 54
stencil order = 5
estimated absolute RMS force accuracy = 1.8909403e-05
estimated relative force accuracy = 1.3131854e-06
using double precision FFTW3
3d grid and FFT values/proc = 57970 32256
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 13
ghost atom cutoff = 13
binsize = 6.5, bins = 4 4 5
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair buck/coul/long, perpetual, half/full from (2)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(2) fix qeq/shielded, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
WARNING: Fix qeq CG convergence failed (4.299911728887494e-19) after 10 iterations at step 0 (src/QEQ/fix_qeq.cpp:410)
WARNING: Fix qeq CG convergence failed (5.273380778822746e-18) after 10 iterations at step 0 (src/QEQ/fix_qeq.cpp:410)
Per MPI rank memory allocation (min/avg/max) = 14.97 | 15.02 | 15.08 Mbytes
Step PotEng c_q1 c_q2 v_qtot v_nqeq
0 -2879.00327 0.76536977 -0.38268489 0.000000000000 10
Loop time of 3.33786e-06 on 4 procs for 0 steps with 1200 atoms
write_restart qeq.restart
System init for write_restart ...
PPPM initialization ...
using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
G vector (1/distance) = 0.27644401
grid = 27 27 30
stencil order = 5
estimated absolute RMS force accuracy = 1.4502702e-05
estimated relative force accuracy = 1.0071569e-06
using double precision FFTW3
3d grid and FFT values/proc = 14960 5832
clear
using 1 OpenMP thread(s) per MPI task
print "Using fix qeq/point"
Using fix qeq/point
read_restart qeq.restart
Reading restart file ...
restart file = 8 Apr 2021, LAMMPS = 8 Apr 2021
restoring atom style charge from restart
orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256)
1 by 2 by 2 MPI processor grid
restoring pair style buck/coul/long from restart
1200 atoms
read_restart CPU = 0.001 seconds
fix 2 all qeq/point 1 10 1.0e-6 100 param.qeq2
include buck.inc
kspace_style pppm 1e-6
neighbor 1.0 bin
neigh_modify delay 0 every 1 check yes
group type1 type 1
400 atoms in group type1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
group type2 type 2
800 atoms in group type2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
variable qtot equal count(type1)*c_q1+count(type2)*c_q2
variable nqeq equal f_2
thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq
thermo 10
thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f"
timestep 0.0001
fix 1 all nve
run 100
PPPM initialization ...
using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
G vector (1/distance) = 0.27644401
grid = 27 27 30
stencil order = 5
estimated absolute RMS force accuracy = 1.4502702e-05
estimated relative force accuracy = 1.0071569e-06
using double precision FFTW3
3d grid and FFT values/proc = 14960 5832
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 13
ghost atom cutoff = 13
binsize = 6.5, bins = 4 4 5
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair buck/coul/long, perpetual, half/full from (2)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(2) fix qeq/point, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.10 | 11.14 | 11.16 Mbytes
Step PotEng c_q1 c_q2 v_qtot v_nqeq
0 -3432.17988 0.85228288 -0.42614144 -0.000000000000 3
10 -3452.03328 0.85475605 -0.42737803 -0.000000000000 8
20 -3497.57515 0.85994936 -0.42997468 0.000000000000 8
30 -3568.22095 0.86767937 -0.43383969 0.000000000000 8
40 -3633.24956 0.87335551 -0.43667775 -0.000000000000 8
50 -3700.10219 0.87805056 -0.43902528 0.000000000000 8
60 -3784.36769 0.88402303 -0.44201151 0.000000000000 8
70 -3877.51378 0.89008950 -0.44504475 0.000000000000 8
80 -3965.29722 0.89431515 -0.44715757 0.000000000000 8
90 -4048.36764 0.89698588 -0.44849294 -0.000000000000 8
100 -4118.65809 0.89719102 -0.44859551 0.000000000000 8
Loop time of 3.30911 on 4 procs for 100 steps with 1200 atoms
Performance: 0.261 ns/day, 91.920 hours/ns, 30.220 timesteps/s
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.67613 | 0.68904 | 0.71562 | 1.9 | 20.82
Kspace | 0.36056 | 0.3881 | 0.39892 | 2.6 | 11.73
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.013339 | 0.017982 | 0.019974 | 2.0 | 0.54
Output | 0.0006721 | 0.00099713 | 0.0019572 | 0.0 | 0.03
Modify | 2.2109 | 2.211 | 2.211 | 0.0 | 66.81
Other | | 0.002041 | | | 0.06
Nlocal: 300.000 ave 300 max 300 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 4875.00 ave 4880 max 4870 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 91900.0 ave 91900 max 91900 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 183800.0 ave 183800 max 183800 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 735200
Ave neighs/atom = 612.66667
Neighbor list builds = 0
Dangerous builds = 0
clear
using 1 OpenMP thread(s) per MPI task
print "Using fix qeq/shielded"
Using fix qeq/shielded
read_restart qeq.restart
Reading restart file ...
restart file = 8 Apr 2021, LAMMPS = 8 Apr 2021
restoring atom style charge from restart
orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256)
1 by 2 by 2 MPI processor grid
restoring pair style buck/coul/long from restart
1200 atoms
read_restart CPU = 0.006 seconds
fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2
include buck.inc
kspace_style pppm 1e-6
neighbor 1.0 bin
neigh_modify delay 0 every 1 check yes
group type1 type 1
400 atoms in group type1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
group type2 type 2
800 atoms in group type2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
variable qtot equal count(type1)*c_q1+count(type2)*c_q2
variable nqeq equal f_2
thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq
thermo 10
thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f"
timestep 0.0001
fix 1 all nve
run 100
PPPM initialization ...
using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
G vector (1/distance) = 0.27644401
grid = 27 27 30
stencil order = 5
estimated absolute RMS force accuracy = 1.4502702e-05
estimated relative force accuracy = 1.0071569e-06
using double precision FFTW3
3d grid and FFT values/proc = 14960 5832
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 13
ghost atom cutoff = 13
binsize = 6.5, bins = 4 4 5
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair buck/coul/long, perpetual, half/full from (2)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(2) fix qeq/shielded, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.10 | 11.14 | 11.16 Mbytes
Step PotEng c_q1 c_q2 v_qtot v_nqeq
0 -2879.00309 0.76536977 -0.38268489 0.000000000000 3
10 -2882.50998 0.76536972 -0.38268486 0.000000000000 2
20 -2893.89472 0.76536950 -0.38268475 -0.000000000000 2
30 -2913.6181 0.76536875 -0.38268438 -0.000000000000 1
40 -2942.24129 0.76536939 -0.38268470 0.000000000000 1
50 -2980.18817 0.76536780 -0.38268390 0.000000000000 2
60 -3027.60957 0.76536804 -0.38268402 -0.000000000000 2
70 -3084.12552 0.76536573 -0.38268287 0.000000000000 2
80 -3148.8697 0.76536550 -0.38268275 0.000000000000 1
90 -3220.43086 0.76536380 -0.38268190 0.000000000000 2
100 -3297.0618 0.76536251 -0.38268126 0.000000000000 2
Loop time of 2.25559 on 4 procs for 100 steps with 1200 atoms
Performance: 0.383 ns/day, 62.655 hours/ns, 44.334 timesteps/s
97.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.67442 | 0.69181 | 0.70907 | 2.0 | 30.67
Kspace | 0.39381 | 0.41151 | 0.43023 | 2.6 | 18.24
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.012851 | 0.01426 | 0.015146 | 0.7 | 0.63
Output | 0.00066686 | 0.00098681 | 0.0019395 | 0.0 | 0.04
Modify | 1.1349 | 1.135 | 1.135 | 0.0 | 50.32
Other | | 0.002035 | | | 0.09
Nlocal: 300.000 ave 300 max 300 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 4875.00 ave 4880 max 4870 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 91900.0 ave 91900 max 91900 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 183800.0 ave 183800 max 183800 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 735200
Ave neighs/atom = 612.66667
Neighbor list builds = 0
Dangerous builds = 0
clear
using 1 OpenMP thread(s) per MPI task
print "Using fix qeq/slater"
Using fix qeq/slater
read_restart qeq.restart
Reading restart file ...
restart file = 8 Apr 2021, LAMMPS = 8 Apr 2021
restoring atom style charge from restart
orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256)
1 by 2 by 2 MPI processor grid
restoring pair style buck/coul/long from restart
1200 atoms
read_restart CPU = 0.012 seconds
fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2
include buck.inc
kspace_style pppm 1e-6
neighbor 1.0 bin
neigh_modify delay 0 every 1 check yes
group type1 type 1
400 atoms in group type1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
group type2 type 2
800 atoms in group type2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
variable qtot equal count(type1)*c_q1+count(type2)*c_q2
variable nqeq equal f_2
thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq
thermo 10
thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f"
timestep 0.0001
fix 1 all nve
run 100
PPPM initialization ...
using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
G vector (1/distance) = 0.27644401
grid = 27 27 30
stencil order = 5
estimated absolute RMS force accuracy = 1.4502702e-05
estimated relative force accuracy = 1.0071569e-06
using double precision FFTW3
3d grid and FFT values/proc = 14960 5832
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 13
ghost atom cutoff = 13
binsize = 6.5, bins = 4 4 5
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair buck/coul/long, perpetual, half/full from (2)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(2) fix qeq/shielded, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.10 | 11.14 | 11.16 Mbytes
Step PotEng c_q1 c_q2 v_qtot v_nqeq
0 -2879.00309 0.76536977 -0.38268489 0.000000000000 3
10 -2882.50998 0.76536972 -0.38268486 0.000000000000 2
20 -2893.89472 0.76536950 -0.38268475 -0.000000000000 2
30 -2913.6181 0.76536875 -0.38268438 -0.000000000000 1
40 -2942.24129 0.76536939 -0.38268470 0.000000000000 1
50 -2980.18817 0.76536780 -0.38268390 0.000000000000 2
60 -3027.60957 0.76536804 -0.38268402 -0.000000000000 2
70 -3084.12552 0.76536573 -0.38268287 0.000000000000 2
80 -3148.8697 0.76536550 -0.38268275 0.000000000000 1
90 -3220.43086 0.76536380 -0.38268190 0.000000000000 2
100 -3297.0618 0.76536251 -0.38268126 0.000000000000 2
Loop time of 2.39249 on 4 procs for 100 steps with 1200 atoms
Performance: 0.361 ns/day, 66.458 hours/ns, 41.797 timesteps/s
96.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.6751 | 0.70301 | 0.71919 | 2.1 | 29.38
Kspace | 0.45569 | 0.47315 | 0.49885 | 2.6 | 19.78
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.012967 | 0.018681 | 0.020909 | 2.4 | 0.78
Output | 0.00066733 | 0.00099397 | 0.0019579 | 0.0 | 0.04
Modify | 1.1945 | 1.1946 | 1.1947 | 0.0 | 49.93
Other | | 0.002046 | | | 0.09
Nlocal: 300.000 ave 300 max 300 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 4875.00 ave 4880 max 4870 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 91900.0 ave 91900 max 91900 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 183800.0 ave 183800 max 183800 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 735200
Ave neighs/atom = 612.66667
Neighbor list builds = 0
Dangerous builds = 0
clear
using 1 OpenMP thread(s) per MPI task
print "Using fix qeq/dynamic"
Using fix qeq/dynamic
read_restart qeq.restart
Reading restart file ...
restart file = 8 Apr 2021, LAMMPS = 8 Apr 2021
restoring atom style charge from restart
orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256)
1 by 2 by 2 MPI processor grid
restoring pair style buck/coul/long from restart
1200 atoms
read_restart CPU = 0.002 seconds
fix 2 all qeq/dynamic 1 10 1.0e-3 100 param.qeq2
include buck.inc
kspace_style pppm 1e-6
neighbor 1.0 bin
neigh_modify delay 0 every 1 check yes
group type1 type 1
400 atoms in group type1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
group type2 type 2
800 atoms in group type2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
variable qtot equal count(type1)*c_q1+count(type2)*c_q2
variable nqeq equal f_2
thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq
thermo 10
thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f"
timestep 0.0001
fix 1 all nve
run 100
PPPM initialization ...
using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
G vector (1/distance) = 0.27644401
grid = 27 27 30
stencil order = 5
estimated absolute RMS force accuracy = 1.4502702e-05
estimated relative force accuracy = 1.0071569e-06
using double precision FFTW3
3d grid and FFT values/proc = 14960 5832
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 13
ghost atom cutoff = 13
binsize = 6.5, bins = 4 4 5
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair buck/coul/long, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
(2) fix qeq/dynamic, perpetual, copy from (1)
attributes: half, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 9.195 | 9.246 | 9.278 Mbytes
Step PotEng c_q1 c_q2 v_qtot v_nqeq
0 -3432.38094 0.85231286 -0.42615643 -0.000000000001 43
10 -3452.05217 0.85475894 -0.42737947 -0.000000000003 17
20 -3497.8643 0.85999180 -0.42999590 0.000000000000 22
30 -3568.53169 0.86772479 -0.43386239 -0.000000000000 22
40 -3633.43753 0.87338291 -0.43669146 0.000000000006 22
50 -3700.27953 0.87807632 -0.43903816 0.000000000003 22
60 -3784.4004 0.88402822 -0.44201411 0.000000000009 17
70 -3877.73706 0.89012201 -0.44506100 0.000000000010 22
80 -3965.36111 0.89432486 -0.44716243 0.000000000011 17
90 -4048.57901 0.89701688 -0.44850844 0.000000000012 22
100 -4118.62736 0.89718691 -0.44859346 0.000000000013 17
Loop time of 5.27704 on 4 procs for 100 steps with 1200 atoms
Performance: 0.164 ns/day, 146.584 hours/ns, 18.950 timesteps/s
98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.68437 | 0.69096 | 0.69826 | 0.7 | 13.09
Kspace | 0.38484 | 0.38941 | 0.39524 | 0.7 | 7.38
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.012609 | 0.01529 | 0.016842 | 1.3 | 0.29
Output | 0.00067735 | 0.0010006 | 0.0019588 | 1.7 | 0.02
Modify | 4.1783 | 4.1783 | 4.1784 | 0.0 | 79.18
Other | | 0.002027 | | | 0.04
Nlocal: 300.000 ave 300 max 300 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 4875.00 ave 4880 max 4870 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 91900.0 ave 93081 max 90719 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 367600
Ave neighs/atom = 306.33333
Neighbor list builds = 0
Dangerous builds = 0
clear
using 1 OpenMP thread(s) per MPI task
print "Using fix qeq/fire"
Using fix qeq/fire
read_restart qeq.restart
Reading restart file ...
restart file = 8 Apr 2021, LAMMPS = 8 Apr 2021
restoring atom style charge from restart
orthogonal box = (0.0000000 0.0000000 0.0000000) to (25.158320 25.158320 28.020256)
1 by 2 by 2 MPI processor grid
restoring pair style buck/coul/long from restart
1200 atoms
read_restart CPU = 0.001 seconds
fix 2 all qeq/fire 1 10 1.0e-3 100 param.qeq2
include buck.inc
kspace_style pppm 1e-6
neighbor 1.0 bin
neigh_modify delay 0 every 1 check yes
group type1 type 1
400 atoms in group type1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
group type2 type 2
800 atoms in group type2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
variable qtot equal count(type1)*c_q1+count(type2)*c_q2
variable nqeq equal f_2
thermo_style custom step pe c_q1 c_q2 v_qtot v_nqeq
thermo 10
thermo_modify format line "%4d %12.9g %12.8f %12.8f %16.12f %6.0f"
timestep 0.0001
fix 1 all nve
run 100
PPPM initialization ...
using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
G vector (1/distance) = 0.27644401
grid = 27 27 30
stencil order = 5
estimated absolute RMS force accuracy = 1.4502702e-05
estimated relative force accuracy = 1.0071569e-06
using double precision FFTW3
3d grid and FFT values/proc = 14960 5832
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 13
ghost atom cutoff = 13
binsize = 6.5, bins = 4 4 5
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair buck/coul/long, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
(2) fix qeq/fire, perpetual, copy from (1)
attributes: half, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 9.195 | 9.246 | 9.278 Mbytes
Step PotEng c_q1 c_q2 v_qtot v_nqeq
0 -3432.05316 0.85226679 -0.42613339 0.000000000001 37
10 -3452.04937 0.85475813 -0.42737906 0.000000000001 10
20 -3497.83659 0.85998739 -0.42999370 0.000000000002 13
30 -3568.47793 0.86771599 -0.43385799 0.000000000002 13
40 -3633.35326 0.87337029 -0.43668514 0.000000000002 13
50 -3700.16079 0.87805847 -0.43902924 0.000000000000 13
60 -3784.31906 0.88401635 -0.44200818 -0.000000000001 11
70 -3877.60163 0.89010162 -0.44505081 -0.000000000000 13
80 -3965.28179 0.89431356 -0.44715678 0.000000000001 11
90 -4048.33861 0.89698069 -0.44849034 0.000000000001 13
100 -4118.63861 0.89718818 -0.44859409 0.000000000002 12
Loop time of 3.88026 on 4 procs for 100 steps with 1200 atoms
Performance: 0.223 ns/day, 107.785 hours/ns, 25.771 timesteps/s
98.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.68424 | 0.69912 | 0.73572 | 2.5 | 18.02
Kspace | 0.38093 | 0.41715 | 0.43168 | 3.2 | 10.75
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.012711 | 0.013318 | 0.014003 | 0.4 | 0.34
Output | 0.00066566 | 0.00098735 | 0.0019317 | 0.0 | 0.03
Modify | 2.7477 | 2.7477 | 2.7477 | 0.0 | 70.81
Other | | 0.002004 | | | 0.05
Nlocal: 300.000 ave 300 max 300 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 4875.00 ave 4880 max 4870 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 91900.0 ave 93081 max 90719 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 367600
Ave neighs/atom = 306.33333
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:17
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