# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.523999765515327*${_u_distance}
variable latticeconst_converted equal 3.523999765515327*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52399976551533
Lattice spacing in x,y,z = 3.5239998 3.5239998 3.5239998
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.239998 35.239998 35.239998)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.239998 35.239998 35.239998)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Ni
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style adp
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXZp5UAm/NiRh.adp.txt Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43763.0530881035    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.0530881035/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.0530881035/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.0530881035/(1*1*${_u_distance})
variable      V0_metal equal 43763.0530881035/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43763.0530881035*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43763.0530881035 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/SM_306597220004_000#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8454711
  ghost atom cutoff = 8.8454711
  binsize = 4.4227355, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.385 | 8.385 | 8.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17608.467   -17608.467       -17760       -17760       293.15       293.15    43763.053    43763.053    3698.4041    3698.4041 
    1000   -17443.237   -17443.237    -17604.24    -17604.24     311.4722     311.4722    44258.686    44258.686    871.03377    871.03377 
Loop time of 232.114 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.372 ns/day, 64.476 hours/ns, 4.308 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 230.63     | 230.63     | 230.63     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33737    | 0.33737    | 0.33737    |   0.0 |  0.15
Output  | 0.00031892 | 0.00031892 | 0.00031892 |   0.0 |  0.00
Modify  | 1.0068     | 1.0068     | 1.0068     |   0.0 |  0.43
Other   |            | 0.1382     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10895.0 ave       10895 max       10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        496000.0 ave      496000 max      496000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 496000
Ave neighs/atom = 124.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.385 | 8.385 | 8.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17443.237   -17443.237    -17604.24    -17604.24     311.4722     311.4722    44258.686    44258.686    871.03377    871.03377 
    2000   -17456.117   -17456.117    -17603.91    -17603.91    285.91649    285.91649    44248.914    44248.914    928.20242    928.20242 
Loop time of 194.842 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.443 ns/day, 54.123 hours/ns, 5.132 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.69     | 193.69     | 193.69     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25102    | 0.25102    | 0.25102    |   0.0 |  0.13
Output  | 0.0003465  | 0.0003465  | 0.0003465  |   0.0 |  0.00
Modify  | 0.78506    | 0.78506    | 0.78506    |   0.0 |  0.40
Other   |            | 0.1156     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9642.00 ave        9642 max        9642 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498877.0 ave      498877 max      498877 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498877
Ave neighs/atom = 124.71925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.385 | 8.385 | 8.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17456.117   -17456.117    -17603.91    -17603.91    285.91649    285.91649    44248.914    44248.914    928.20242    928.20242 
    3000   -17452.848   -17452.848   -17599.631   -17599.631    283.96068    283.96068    44260.936    44260.936    907.86462    907.86462 
Loop time of 190.251 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.454 ns/day, 52.848 hours/ns, 5.256 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 189.18     | 189.18     | 189.18     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23929    | 0.23929    | 0.23929    |   0.0 |  0.13
Output  | 0.00021095 | 0.00021095 | 0.00021095 |   0.0 |  0.00
Modify  | 0.72467    | 0.72467    | 0.72467    |   0.0 |  0.38
Other   |            | 0.1092     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9592.00 ave        9592 max        9592 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499089.0 ave      499089 max      499089 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499089
Ave neighs/atom = 124.77225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.385 | 8.385 | 8.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17452.848   -17452.848   -17599.631   -17599.631    283.96068    283.96068    44260.936    44260.936    907.86462    907.86462 
    4000   -17452.909   -17452.909   -17602.298   -17602.298    289.00213    289.00213    44256.989    44256.989    906.78821    906.78821 
Loop time of 173.32 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.498 ns/day, 48.145 hours/ns, 5.770 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 172.32     | 172.32     | 172.32     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22643    | 0.22643    | 0.22643    |   0.0 |  0.13
Output  | 0.00021804 | 0.00021804 | 0.00021804 |   0.0 |  0.00
Modify  | 0.66741    | 0.66741    | 0.66741    |   0.0 |  0.39
Other   |            | 0.1051     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9652.00 ave        9652 max        9652 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499250.0 ave      499250 max      499250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499250
Ave neighs/atom = 124.81250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.385 | 8.385 | 8.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17452.909   -17452.909   -17602.298   -17602.298    289.00213    289.00213    44256.989    44256.989    906.78821    906.78821 
    5000   -17454.903   -17454.903   -17604.621   -17604.621    289.63975    289.63975    44237.591    44237.591    1398.7434    1398.7434 
Loop time of 177.474 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.487 ns/day, 49.298 hours/ns, 5.635 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 176.46     | 176.46     | 176.46     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22551    | 0.22551    | 0.22551    |   0.0 |  0.13
Output  | 0.00017593 | 0.00017593 | 0.00017593 |   0.0 |  0.00
Modify  | 0.68015    | 0.68015    | 0.68015    |   0.0 |  0.38
Other   |            | 0.1043     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9492.00 ave        9492 max        9492 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498972.0 ave      498972 max      498972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498972
Ave neighs/atom = 124.74300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.981722020744, Press = 102.796670337363
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.385 | 8.385 | 8.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17454.903   -17454.903   -17604.621   -17604.621    289.63975    289.63975    44237.591    44237.591    1398.7434    1398.7434 
    6000   -17451.025   -17451.025    -17601.82    -17601.82    291.72387    291.72387    44255.838    44255.838    1030.5705    1030.5705 
Loop time of 177.341 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.487 ns/day, 49.261 hours/ns, 5.639 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 176.31     | 176.31     | 176.31     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22905    | 0.22905    | 0.22905    |   0.0 |  0.13
Output  | 0.00017505 | 0.00017505 | 0.00017505 |   0.0 |  0.00
Modify  | 0.70058    | 0.70058    | 0.70058    |   0.0 |  0.40
Other   |            | 0.105      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9619.00 ave        9619 max        9619 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499095.0 ave      499095 max      499095 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499095
Ave neighs/atom = 124.77375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.585545053225, Press = 24.7095424767566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.385 | 8.385 | 8.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17451.025   -17451.025    -17601.82    -17601.82    291.72387    291.72387    44255.838    44255.838    1030.5705    1030.5705 
    7000   -17455.898   -17455.898   -17604.877   -17604.877     288.2105     288.2105    44260.613    44260.613     362.2786     362.2786 
Loop time of 176.819 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.489 ns/day, 49.117 hours/ns, 5.655 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 175.79     | 175.79     | 175.79     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22521    | 0.22521    | 0.22521    |   0.0 |  0.13
Output  | 0.00017537 | 0.00017537 | 0.00017537 |   0.0 |  0.00
Modify  | 0.69914    | 0.69914    | 0.69914    |   0.0 |  0.40
Other   |            | 0.1053     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9475.00 ave        9475 max        9475 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499106.0 ave      499106 max      499106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499106
Ave neighs/atom = 124.77650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.972503100431, Press = 19.6752102182901
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.385 | 8.385 | 8.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17455.898   -17455.898   -17604.877   -17604.877     288.2105     288.2105    44260.613    44260.613     362.2786     362.2786 
    8000   -17450.692   -17450.692   -17601.358   -17601.358    291.47375    291.47375    44318.015    44318.015     -1484.43     -1484.43 
Loop time of 181.227 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.477 ns/day, 50.341 hours/ns, 5.518 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 180.18     | 180.18     | 180.18     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23158    | 0.23158    | 0.23158    |   0.0 |  0.13
Output  | 0.0001786  | 0.0001786  | 0.0001786  |   0.0 |  0.00
Modify  | 0.70741    | 0.70741    | 0.70741    |   0.0 |  0.39
Other   |            | 0.1051     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9556.00 ave        9556 max        9556 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499016.0 ave      499016 max      499016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499016
Ave neighs/atom = 124.75400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.971497577955, Press = 16.9889505917616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17450.692   -17450.692   -17601.358   -17601.358    291.47375    291.47375    44318.015    44318.015     -1484.43     -1484.43 
    9000   -17456.519   -17456.519   -17606.873   -17606.873    290.86857    290.86857     44324.05     44324.05   -2425.5381   -2425.5381 
Loop time of 178.582 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.484 ns/day, 49.606 hours/ns, 5.600 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 177.56     | 177.56     | 177.56     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22167    | 0.22167    | 0.22167    |   0.0 |  0.12
Output  | 0.00017767 | 0.00017767 | 0.00017767 |   0.0 |  0.00
Modify  | 0.69731    | 0.69731    | 0.69731    |   0.0 |  0.39
Other   |            | 0.1048     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9335.00 ave        9335 max        9335 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498555.0 ave      498555 max      498555 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498555
Ave neighs/atom = 124.63875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.090411997784, Press = -2.03098651421903
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17456.519   -17456.519   -17606.873   -17606.873    290.86857    290.86857     44324.05     44324.05   -2425.5381   -2425.5381 
   10000   -17448.771   -17448.771   -17602.179   -17602.179    296.77931    296.77931     44310.66     44310.66   -1279.5812   -1279.5812 
Loop time of 186.185 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.464 ns/day, 51.718 hours/ns, 5.371 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.14     | 185.14     | 185.14     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2302     | 0.2302     | 0.2302     |   0.0 |  0.12
Output  | 0.00017627 | 0.00017627 | 0.00017627 |   0.0 |  0.00
Modify  | 0.71385    | 0.71385    | 0.71385    |   0.0 |  0.38
Other   |            | 0.1053     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9552.00 ave        9552 max        9552 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498317.0 ave      498317 max      498317 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498317
Ave neighs/atom = 124.57925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.213705155827, Press = -6.87406384081087
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17448.771   -17448.771   -17602.179   -17602.179    296.77931    296.77931     44310.66     44310.66   -1279.5812   -1279.5812 
   11000   -17455.075   -17455.075   -17605.436   -17605.436    290.88326    290.88326    44293.711    44293.711   -954.30426   -954.30426 
Loop time of 180.042 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.480 ns/day, 50.012 hours/ns, 5.554 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 179.01     | 179.01     | 179.01     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2221     | 0.2221     | 0.2221     |   0.0 |  0.12
Output  | 0.00027622 | 0.00027622 | 0.00027622 |   0.0 |  0.00
Modify  | 0.70094    | 0.70094    | 0.70094    |   0.0 |  0.39
Other   |            | 0.105      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9326.00 ave        9326 max        9326 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498643.0 ave      498643 max      498643 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498643
Ave neighs/atom = 124.66075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.361220092893, Press = -4.24333640195469
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17455.075   -17455.075   -17605.436   -17605.436    290.88326    290.88326    44293.711    44293.711   -954.30426   -954.30426 
   12000   -17450.609   -17450.609   -17601.272   -17601.272    291.46746    291.46746    44298.646    44298.646   -677.19837   -677.19837 
Loop time of 175.87 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.491 ns/day, 48.853 hours/ns, 5.686 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.84     | 174.84     | 174.84     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2258     | 0.2258     | 0.2258     |   0.0 |  0.13
Output  | 0.0002217  | 0.0002217  | 0.0002217  |   0.0 |  0.00
Modify  | 0.69948    | 0.69948    | 0.69948    |   0.0 |  0.40
Other   |            | 0.1047     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9552.00 ave        9552 max        9552 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498559.0 ave      498559 max      498559 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498559
Ave neighs/atom = 124.63975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.568612944951, Press = -5.45766826318003
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17450.609   -17450.609   -17601.272   -17601.272    291.46746    291.46746    44298.646    44298.646   -677.19837   -677.19837 
   13000    -17452.05    -17452.05   -17600.635   -17600.635     287.4479     287.4479    44275.078    44275.078    315.27974    315.27974 
Loop time of 181.264 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.477 ns/day, 50.351 hours/ns, 5.517 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 180.24     | 180.24     | 180.24     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22379    | 0.22379    | 0.22379    |   0.0 |  0.12
Output  | 0.0001801  | 0.0001801  | 0.0001801  |   0.0 |  0.00
Modify  | 0.6993     | 0.6993     | 0.6993     |   0.0 |  0.39
Other   |            | 0.1048     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9374.00 ave        9374 max        9374 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498892.0 ave      498892 max      498892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498892
Ave neighs/atom = 124.72300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.638773514694, Press = -5.46866894052188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -17452.05    -17452.05   -17600.635   -17600.635     287.4479     287.4479    44275.078    44275.078    315.27974    315.27974 
   14000   -17453.294   -17453.294   -17603.154   -17603.154    289.91379    289.91379    44263.228    44263.228    506.75205    506.75205 
Loop time of 169.848 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.509 ns/day, 47.180 hours/ns, 5.888 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 168.84     | 168.84     | 168.84     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22538    | 0.22538    | 0.22538    |   0.0 |  0.13
Output  | 0.00017587 | 0.00017587 | 0.00017587 |   0.0 |  0.00
Modify  | 0.68222    | 0.68222    | 0.68222    |   0.0 |  0.40
Other   |            | 0.1036     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9631.00 ave        9631 max        9631 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498860.0 ave      498860 max      498860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498860
Ave neighs/atom = 124.71500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.762509818034, Press = -6.35745504090121
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17453.294   -17453.294   -17603.154   -17603.154    289.91379    289.91379    44263.228    44263.228    506.75205    506.75205 
   15000   -17451.745   -17451.745   -17603.418   -17603.418    293.42165    293.42165    44249.956    44249.956    1073.0402    1073.0402 
Loop time of 174.313 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.496 ns/day, 48.420 hours/ns, 5.737 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 173.28     | 173.28     | 173.28     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22704    | 0.22704    | 0.22704    |   0.0 |  0.13
Output  | 0.00017637 | 0.00017637 | 0.00017637 |   0.0 |  0.00
Modify  | 0.70165    | 0.70165    | 0.70165    |   0.0 |  0.40
Other   |            | 0.1048     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9520.00 ave        9520 max        9520 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499037.0 ave      499037 max      499037 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499037
Ave neighs/atom = 124.75925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.692573315876, Press = -3.32861725548595
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17451.745   -17451.745   -17603.418   -17603.418    293.42165    293.42165    44249.956    44249.956    1073.0402    1073.0402 
   16000   -17447.744   -17447.744   -17601.547   -17601.547    297.54138    297.54138    44233.062    44233.062    2011.0091    2011.0091 
Loop time of 184.448 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.468 ns/day, 51.235 hours/ns, 5.422 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 183.39     | 183.39     | 183.39     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23224    | 0.23224    | 0.23224    |   0.0 |  0.13
Output  | 0.00017614 | 0.00017614 | 0.00017614 |   0.0 |  0.00
Modify  | 0.71778    | 0.71778    | 0.71778    |   0.0 |  0.39
Other   |            | 0.1046     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9623.00 ave        9623 max        9623 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499035.0 ave      499035 max      499035 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499035
Ave neighs/atom = 124.75875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.879251549617, Press = -1.87705335117049
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17447.744   -17447.744   -17601.547   -17601.547    297.54138    297.54138    44233.062    44233.062    2011.0091    2011.0091 
   17000   -17453.478   -17453.478   -17605.668   -17605.668     294.4227     294.4227    44206.942    44206.942    2529.3832    2529.3832 
Loop time of 174.837 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.494 ns/day, 48.566 hours/ns, 5.720 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 173.81     | 173.81     | 173.81     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22881    | 0.22881    | 0.22881    |   0.0 |  0.13
Output  | 0.00017428 | 0.00017428 | 0.00017428 |   0.0 |  0.00
Modify  | 0.69539    | 0.69539    | 0.69539    |   0.0 |  0.40
Other   |            | 0.1053     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9641.00 ave        9641 max        9641 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499489.0 ave      499489 max      499489 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499489
Ave neighs/atom = 124.87225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.828100450918, Press = 1.67934557221989
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17453.478   -17453.478   -17605.668   -17605.668     294.4227     294.4227    44206.942    44206.942    2529.3832    2529.3832 
   18000    -17455.76    -17455.76    -17605.99    -17605.99    290.63134    290.63134    44229.838    44229.838    1546.1326    1546.1326 
Loop time of 177.569 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.487 ns/day, 49.325 hours/ns, 5.632 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 176.53     | 176.53     | 176.53     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22913    | 0.22913    | 0.22913    |   0.0 |  0.13
Output  | 0.00017549 | 0.00017549 | 0.00017549 |   0.0 |  0.00
Modify  | 0.7023     | 0.7023     | 0.7023     |   0.0 |  0.40
Other   |            | 0.1048     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9617.00 ave        9617 max        9617 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499391.0 ave      499391 max      499391 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499391
Ave neighs/atom = 124.84775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.827093119179, Press = 2.53056323682666
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -17455.76    -17455.76    -17605.99    -17605.99    290.63134    290.63134    44229.838    44229.838    1546.1326    1546.1326 
   19000   -17451.063   -17451.063   -17604.394   -17604.394    296.62868    296.62868     44267.25     44267.25    271.11197    271.11197 
Loop time of 178.081 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.485 ns/day, 49.467 hours/ns, 5.615 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 177.04     | 177.04     | 177.04     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23009    | 0.23009    | 0.23009    |   0.0 |  0.13
Output  | 0.00021138 | 0.00021138 | 0.00021138 |   0.0 |  0.00
Modify  | 0.70208    | 0.70208    | 0.70208    |   0.0 |  0.39
Other   |            | 0.1048     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9590.00 ave        9590 max        9590 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499220.0 ave      499220 max      499220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499220
Ave neighs/atom = 124.80500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.818741199026, Press = 0.962976449911413
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17451.063   -17451.063   -17604.394   -17604.394    296.62868    296.62868     44267.25     44267.25    271.11197    271.11197 
   20000   -17456.082   -17456.082   -17606.949   -17606.949    291.86315    291.86315    44269.224    44269.224   -183.78375   -183.78375 
Loop time of 177.148 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.488 ns/day, 49.208 hours/ns, 5.645 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 176.12     | 176.12     | 176.12     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22607    | 0.22607    | 0.22607    |   0.0 |  0.13
Output  | 0.00017501 | 0.00017501 | 0.00017501 |   0.0 |  0.00
Modify  | 0.69371    | 0.69371    | 0.69371    |   0.0 |  0.39
Other   |            | 0.1042     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9532.00 ave        9532 max        9532 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498871.0 ave      498871 max      498871 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498871
Ave neighs/atom = 124.71775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.635978994954, Press = 0.100457195769993
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17456.082   -17456.082   -17606.949   -17606.949    291.86315    291.86315    44269.224    44269.224   -183.78375   -183.78375 
   21000   -17449.681   -17449.681   -17602.671   -17602.671     295.9695     295.9695    44291.313    44291.313   -475.98838   -475.98838 
Loop time of 173.556 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.498 ns/day, 48.210 hours/ns, 5.762 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 172.53     | 172.53     | 172.53     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22588    | 0.22588    | 0.22588    |   0.0 |  0.13
Output  | 0.00017684 | 0.00017684 | 0.00017684 |   0.0 |  0.00
Modify  | 0.69237    | 0.69237    | 0.69237    |   0.0 |  0.40
Other   |            | 0.1042     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9536.00 ave        9536 max        9536 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498577.0 ave      498577 max      498577 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498577
Ave neighs/atom = 124.64425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.61738010709, Press = 0.339900008839417
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17449.681   -17449.681   -17602.671   -17602.671     295.9695     295.9695    44291.313    44291.313   -475.98838   -475.98838 
   22000   -17456.223   -17456.223   -17606.526   -17606.526     290.7708     290.7708    44296.487    44296.487   -1228.2131   -1228.2131 
Loop time of 174.576 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.495 ns/day, 48.493 hours/ns, 5.728 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 173.55     | 173.55     | 173.55     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22375    | 0.22375    | 0.22375    |   0.0 |  0.13
Output  | 0.00017501 | 0.00017501 | 0.00017501 |   0.0 |  0.00
Modify  | 0.69414    | 0.69414    | 0.69414    |   0.0 |  0.40
Other   |            | 0.1046     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9440.00 ave        9440 max        9440 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498641.0 ave      498641 max      498641 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498641
Ave neighs/atom = 124.66025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.595269002112, Press = -0.390639639414649
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17456.223   -17456.223   -17606.526   -17606.526     290.7708     290.7708    44296.487    44296.487   -1228.2131   -1228.2131 
   23000    -17449.43    -17449.43    -17601.86    -17601.86    294.88717    294.88717     44344.62     44344.62   -2671.9733   -2671.9733 
Loop time of 174.137 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.496 ns/day, 48.371 hours/ns, 5.743 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 173.11     | 173.11     | 173.11     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2258     | 0.2258     | 0.2258     |   0.0 |  0.13
Output  | 0.00022726 | 0.00022726 | 0.00022726 |   0.0 |  0.00
Modify  | 0.69192    | 0.69192    | 0.69192    |   0.0 |  0.40
Other   |            | 0.1041     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9553.00 ave        9553 max        9553 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498414.0 ave      498414 max      498414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498414
Ave neighs/atom = 124.60350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.541144772078, Press = -1.78503171936121
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -17449.43    -17449.43    -17601.86    -17601.86    294.88717    294.88717     44344.62     44344.62   -2671.9733   -2671.9733 
   24000   -17455.588   -17455.588   -17604.423   -17604.423    287.93169    287.93169    44301.243    44301.243   -1226.0913   -1226.0913 
Loop time of 183.863 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.470 ns/day, 51.073 hours/ns, 5.439 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 182.83     | 182.83     | 182.83     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22505    | 0.22505    | 0.22505    |   0.0 |  0.12
Output  | 0.00045746 | 0.00045746 | 0.00045746 |   0.0 |  0.00
Modify  | 0.70652    | 0.70652    | 0.70652    |   0.0 |  0.38
Other   |            | 0.1053     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9366.00 ave        9366 max        9366 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498498.0 ave      498498 max      498498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498498
Ave neighs/atom = 124.62450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.584449166354, Press = -2.21615006793777
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17455.588   -17455.588   -17604.423   -17604.423    287.93169    287.93169    44301.243    44301.243   -1226.0913   -1226.0913 
   25000   -17449.592   -17449.592   -17602.574   -17602.574    295.95392    295.95392    44285.475    44285.475   -280.92633   -280.92633 
Loop time of 175.984 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.491 ns/day, 48.885 hours/ns, 5.682 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.95     | 174.95     | 174.95     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22731    | 0.22731    | 0.22731    |   0.0 |  0.13
Output  | 0.00016992 | 0.00016992 | 0.00016992 |   0.0 |  0.00
Modify  | 0.69781    | 0.69781    | 0.69781    |   0.0 |  0.40
Other   |            | 0.1047     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9535.00 ave        9535 max        9535 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498841.0 ave      498841 max      498841 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498841
Ave neighs/atom = 124.71025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.613277964374, Press = -1.69045371851641
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17449.592   -17449.592   -17602.574   -17602.574    295.95392    295.95392    44285.475    44285.475   -280.92633   -280.92633 
   26000   -17452.548   -17452.548   -17605.938   -17605.938    296.74227    296.74227    44284.973    44284.973   -625.68189   -625.68189 
Loop time of 176.778 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.489 ns/day, 49.105 hours/ns, 5.657 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 175.75     | 175.75     | 175.75     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22355    | 0.22355    | 0.22355    |   0.0 |  0.13
Output  | 0.00021407 | 0.00021407 | 0.00021407 |   0.0 |  0.00
Modify  | 0.69854    | 0.69854    | 0.69854    |   0.0 |  0.40
Other   |            | 0.1046     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9420.00 ave        9420 max        9420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498902.0 ave      498902 max      498902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498902
Ave neighs/atom = 124.72550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.541331511535, Press = -1.2378750614781
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17452.548   -17452.548   -17605.938   -17605.938    296.74227    296.74227    44284.973    44284.973   -625.68189   -625.68189 
   27000   -17454.148   -17454.148   -17603.631   -17603.631    289.18535    289.18535    44273.024    44273.024    47.219078    47.219078 
Loop time of 174.717 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.495 ns/day, 48.533 hours/ns, 5.724 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 173.69     | 173.69     | 173.69     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22717    | 0.22717    | 0.22717    |   0.0 |  0.13
Output  | 0.0002254  | 0.0002254  | 0.0002254  |   0.0 |  0.00
Modify  | 0.69164    | 0.69164    | 0.69164    |   0.0 |  0.40
Other   |            | 0.1049     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9644.00 ave        9644 max        9644 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498771.0 ave      498771 max      498771 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498771
Ave neighs/atom = 124.69275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.47266712199, Press = -0.639864149594932
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17454.148   -17454.148   -17603.631   -17603.631    289.18535    289.18535    44273.024    44273.024    47.219078    47.219078 
   28000   -17452.005   -17452.005   -17603.449   -17603.449    292.97879    292.97879    44276.989    44276.989   -156.09234   -156.09234 
Loop time of 180.796 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.478 ns/day, 50.221 hours/ns, 5.531 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 179.76     | 179.76     | 179.76     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22437    | 0.22437    | 0.22437    |   0.0 |  0.12
Output  | 0.00023614 | 0.00023614 | 0.00023614 |   0.0 |  0.00
Modify  | 0.70277    | 0.70277    | 0.70277    |   0.0 |  0.39
Other   |            | 0.105      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9435.00 ave        9435 max        9435 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499024.0 ave      499024 max      499024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499024
Ave neighs/atom = 124.75600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.423493282479, Press = 0.0398516201369126
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17452.005   -17452.005   -17603.449   -17603.449    292.97879    292.97879    44276.989    44276.989   -156.09234   -156.09234 
   29000    -17452.92    -17452.92    -17603.68    -17603.68    291.65407    291.65407    44277.938    44277.938   -151.89634   -151.89634 
Loop time of 175.571 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.492 ns/day, 48.770 hours/ns, 5.696 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.54     | 174.54     | 174.54     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2278     | 0.2278     | 0.2278     |   0.0 |  0.13
Output  | 0.00023034 | 0.00023034 | 0.00023034 |   0.0 |  0.00
Modify  | 0.6998     | 0.6998     | 0.6998     |   0.0 |  0.40
Other   |            | 0.1039     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9594.00 ave        9594 max        9594 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498890.0 ave      498890 max      498890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498890
Ave neighs/atom = 124.72250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.460722275623, Press = -0.351396181501723
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -17452.92    -17452.92    -17603.68    -17603.68    291.65407    291.65407    44277.938    44277.938   -151.89634   -151.89634 
   30000   -17450.045   -17450.045   -17602.449   -17602.449    294.83655    294.83655    44312.287    44312.287   -1343.1975   -1343.1975 
Loop time of 179.727 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.481 ns/day, 49.924 hours/ns, 5.564 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 178.68     | 178.68     | 178.68     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22758    | 0.22758    | 0.22758    |   0.0 |  0.13
Output  | 0.00017868 | 0.00017868 | 0.00017868 |   0.0 |  0.00
Modify  | 0.71221    | 0.71221    | 0.71221    |   0.0 |  0.40
Other   |            | 0.1045     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9456.00 ave        9456 max        9456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498763.0 ave      498763 max      498763 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498763
Ave neighs/atom = 124.69075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.44964397272, Press = 0.142779081847285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17450.045   -17450.045   -17602.449   -17602.449    294.83655    294.83655    44312.287    44312.287   -1343.1975   -1343.1975 
   31000   -17453.855   -17453.855   -17604.942   -17604.942    292.28747    292.28747    44343.274    44343.274   -2859.8315   -2859.8315 
Loop time of 177.523 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.487 ns/day, 49.312 hours/ns, 5.633 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 176.49     | 176.49     | 176.49     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22645    | 0.22645    | 0.22645    |   0.0 |  0.13
Output  | 0.00017891 | 0.00017891 | 0.00017891 |   0.0 |  0.00
Modify  | 0.70252    | 0.70252    | 0.70252    |   0.0 |  0.40
Other   |            | 0.1046     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9524.00 ave        9524 max        9524 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498795.0 ave      498795 max      498795 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498795
Ave neighs/atom = 124.69875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.449078469207, Press = -0.075407800456367
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17453.855   -17453.855   -17604.942   -17604.942    292.28747    292.28747    44343.274    44343.274   -2859.8315   -2859.8315 
   32000   -17448.307   -17448.307   -17602.659   -17602.659    298.60471    298.60471    44338.648    44338.648   -2349.6604   -2349.6604 
Loop time of 177.575 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.487 ns/day, 49.326 hours/ns, 5.631 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 176.55     | 176.55     | 176.55     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22342    | 0.22342    | 0.22342    |   0.0 |  0.13
Output  | 0.00021871 | 0.00021871 | 0.00021871 |   0.0 |  0.00
Modify  | 0.69937    | 0.69937    | 0.69937    |   0.0 |  0.39
Other   |            | 0.1047     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9384.00 ave        9384 max        9384 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498250.0 ave      498250 max      498250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498250
Ave neighs/atom = 124.56250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.501405767494, Press = -0.969800733703819
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17448.307   -17448.307   -17602.659   -17602.659    298.60471    298.60471    44338.648    44338.648   -2349.6604   -2349.6604 
   33000    -17452.88    -17452.88   -17602.277   -17602.277    289.01862    289.01862    44299.839    44299.839   -947.69292   -947.69292 
Loop time of 173.567 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.498 ns/day, 48.213 hours/ns, 5.761 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 172.55     | 172.55     | 172.55     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22426    | 0.22426    | 0.22426    |   0.0 |  0.13
Output  | 0.00022266 | 0.00022266 | 0.00022266 |   0.0 |  0.00
Modify  | 0.68808    | 0.68808    | 0.68808    |   0.0 |  0.40
Other   |            | 0.1038     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9544.00 ave        9544 max        9544 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498431.0 ave      498431 max      498431 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498431
Ave neighs/atom = 124.60775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.515922996397, Press = -0.504523520797063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -17452.88    -17452.88   -17602.277   -17602.277    289.01862    289.01862    44299.839    44299.839   -947.69292   -947.69292 
   34000   -17460.633   -17460.633   -17604.221   -17604.221    277.77945    277.77945    44267.183    44267.183    34.909221    34.909221 
Loop time of 179.161 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.482 ns/day, 49.767 hours/ns, 5.582 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 178.13     | 178.13     | 178.13     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22588    | 0.22588    | 0.22588    |   0.0 |  0.13
Output  | 0.00017514 | 0.00017514 | 0.00017514 |   0.0 |  0.00
Modify  | 0.70256    | 0.70256    | 0.70256    |   0.0 |  0.39
Other   |            | 0.1039     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9469.00 ave        9469 max        9469 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498891.0 ave      498891 max      498891 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498891
Ave neighs/atom = 124.72275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.493489401559, Press = -1.19082136908078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17460.633   -17460.633   -17604.221   -17604.221    277.77945    277.77945    44267.183    44267.183    34.909221    34.909221 
   35000   -17452.192   -17452.192   -17603.796   -17603.796    293.28765    293.28765    44270.131    44270.131    219.07362    219.07362 
Loop time of 181.205 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.477 ns/day, 50.335 hours/ns, 5.519 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 180.16     | 180.16     | 180.16     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2308     | 0.2308     | 0.2308     |   0.0 |  0.13
Output  | 0.00022646 | 0.00022646 | 0.00022646 |   0.0 |  0.00
Modify  | 0.713      | 0.713      | 0.713      |   0.0 |  0.39
Other   |            | 0.1052     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9552.00 ave        9552 max        9552 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499039.0 ave      499039 max      499039 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499039
Ave neighs/atom = 124.75975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.429614318762, Press = -1.32411512532114
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17452.192   -17452.192   -17603.796   -17603.796    293.28765    293.28765    44270.131    44270.131    219.07362    219.07362 
   36000   -17453.112   -17453.112   -17604.001   -17604.001    291.90663    291.90663     44233.77     44233.77    1632.9864    1632.9864 
Loop time of 181.289 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.477 ns/day, 50.358 hours/ns, 5.516 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 180.24     | 180.24     | 180.24     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22772    | 0.22772    | 0.22772    |   0.0 |  0.13
Output  | 0.00017682 | 0.00017682 | 0.00017682 |   0.0 |  0.00
Modify  | 0.71871    | 0.71871    | 0.71871    |   0.0 |  0.40
Other   |            | 0.1052     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9480.00 ave        9480 max        9480 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498816.0 ave      498816 max      498816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498816
Ave neighs/atom = 124.70400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.409786373213, Press = -1.98334012076557
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17453.112   -17453.112   -17604.001   -17604.001    291.90663    291.90663     44233.77     44233.77    1632.9864    1632.9864 
   37000   -17451.568   -17451.568   -17603.247   -17603.247    293.43368    293.43368    44208.677    44208.677    2786.9689    2786.9689 
Loop time of 183.612 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.471 ns/day, 51.003 hours/ns, 5.446 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 182.57     | 182.57     | 182.57     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22642    | 0.22642    | 0.22642    |   0.0 |  0.12
Output  | 0.00017559 | 0.00017559 | 0.00017559 |   0.0 |  0.00
Modify  | 0.70841    | 0.70841    | 0.70841    |   0.0 |  0.39
Other   |            | 0.1042     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9494.00 ave        9494 max        9494 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499157.0 ave      499157 max      499157 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499157
Ave neighs/atom = 124.78925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.367950619658, Press = -0.952125889471114
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -17451.568   -17451.568   -17603.247   -17603.247    293.43368    293.43368    44208.677    44208.677    2786.9689    2786.9689 
   38000    -17450.68    -17450.68   -17602.959   -17602.959     294.5939     294.5939    44242.209    44242.209    1437.2181    1437.2181 
Loop time of 184.959 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.467 ns/day, 51.377 hours/ns, 5.407 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 183.9      | 183.9      | 183.9      |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23249    | 0.23249    | 0.23249    |   0.0 |  0.13
Output  | 0.000185   | 0.000185   | 0.000185   |   0.0 |  0.00
Modify  | 0.71656    | 0.71656    | 0.71656    |   0.0 |  0.39
Other   |            | 0.1054     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9612.00 ave        9612 max        9612 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499405.0 ave      499405 max      499405 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499405
Ave neighs/atom = 124.85125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.339186248938, Press = 0.214572075029735
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000    -17450.68    -17450.68   -17602.959   -17602.959     294.5939     294.5939    44242.209    44242.209    1437.2181    1437.2181 
   39000   -17452.592   -17452.592    -17604.06    -17604.06    293.02519    293.02519    44247.529    44247.529      1076.78      1076.78 
Loop time of 179.367 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.482 ns/day, 49.824 hours/ns, 5.575 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 178.33     | 178.33     | 178.33     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22553    | 0.22553    | 0.22553    |   0.0 |  0.13
Output  | 0.00022266 | 0.00022266 | 0.00022266 |   0.0 |  0.00
Modify  | 0.70436    | 0.70436    | 0.70436    |   0.0 |  0.39
Other   |            | 0.1048     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9467.00 ave        9467 max        9467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499120.0 ave      499120 max      499120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499120
Ave neighs/atom = 124.78000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.386243324596, Press = 0.0772502273382679
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -17452.592   -17452.592    -17604.06    -17604.06    293.02519    293.02519    44247.529    44247.529      1076.78      1076.78 
   40000   -17452.179   -17452.179   -17604.711   -17604.711    295.08394    295.08394    44233.219    44233.219     1658.271     1658.271 
Loop time of 181.84 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.475 ns/day, 50.511 hours/ns, 5.499 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 180.79     | 180.79     | 180.79     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2325     | 0.2325     | 0.2325     |   0.0 |  0.13
Output  | 0.00016594 | 0.00016594 | 0.00016594 |   0.0 |  0.00
Modify  | 0.71634    | 0.71634    | 0.71634    |   0.0 |  0.39
Other   |            | 0.1051     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9653.00 ave        9653 max        9653 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499144.0 ave      499144 max      499144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499144
Ave neighs/atom = 124.78600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.39689683834, Press = 0.841827253369968
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -17452.179   -17452.179   -17604.711   -17604.711    295.08394    295.08394    44233.219    44233.219     1658.271     1658.271 
   41000   -17455.347   -17455.347   -17604.185   -17604.185    287.93856    287.93856    44234.337    44234.337    1512.8824    1512.8824 
Loop time of 171.123 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.505 ns/day, 47.534 hours/ns, 5.844 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.11     | 170.11     | 170.11     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22199    | 0.22199    | 0.22199    |   0.0 |  0.13
Output  | 0.0001759  | 0.0001759  | 0.0001759  |   0.0 |  0.00
Modify  | 0.68774    | 0.68774    | 0.68774    |   0.0 |  0.40
Other   |            | 0.1047     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9508.00 ave        9508 max        9508 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499294.0 ave      499294 max      499294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499294
Ave neighs/atom = 124.82350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.436308602369, Press = 1.40279929155478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -17455.347   -17455.347   -17604.185   -17604.185    287.93856    287.93856    44234.337    44234.337    1512.8824    1512.8824 
   42000   -17451.308   -17451.308   -17604.753   -17604.753    296.84929    296.84929    44265.929    44265.929    265.39095    265.39095 
Loop time of 166.927 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.518 ns/day, 46.369 hours/ns, 5.991 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.92     | 165.92     | 165.92     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22411    | 0.22411    | 0.22411    |   0.0 |  0.13
Output  | 0.00022705 | 0.00022705 | 0.00022705 |   0.0 |  0.00
Modify  | 0.68084    | 0.68084    | 0.68084    |   0.0 |  0.41
Other   |            | 0.1038     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9697.00 ave        9697 max        9697 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499479.0 ave      499479 max      499479 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499479
Ave neighs/atom = 124.86975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.439941182742, Press = 1.50401241411012
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -17451.308   -17451.308   -17604.753   -17604.753    296.84929    296.84929    44265.929    44265.929    265.39095    265.39095 
   43000   -17458.659   -17458.659   -17606.646   -17606.646    286.29002    286.29002    44276.008    44276.008   -483.97206   -483.97206 
Loop time of 172.865 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.500 ns/day, 48.018 hours/ns, 5.785 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.85     | 171.85     | 171.85     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22479    | 0.22479    | 0.22479    |   0.0 |  0.13
Output  | 0.00017943 | 0.00017943 | 0.00017943 |   0.0 |  0.00
Modify  | 0.68585    | 0.68585    | 0.68585    |   0.0 |  0.40
Other   |            | 0.1042     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9474.00 ave        9474 max        9474 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499107.0 ave      499107 max      499107 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499107
Ave neighs/atom = 124.77675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.406158078072, Press = 0.933788769680904
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -17458.659   -17458.659   -17606.646   -17606.646    286.29002    286.29002    44276.008    44276.008   -483.97206   -483.97206 
   44000   -17451.939   -17451.939    -17603.81    -17603.81    293.80354    293.80354    44293.825    44293.825   -762.41012   -762.41012 
Loop time of 172.03 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.502 ns/day, 47.786 hours/ns, 5.813 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.01     | 171.01     | 171.01     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22477    | 0.22477    | 0.22477    |   0.0 |  0.13
Output  | 0.0001751  | 0.0001751  | 0.0001751  |   0.0 |  0.00
Modify  | 0.69417    | 0.69417    | 0.69417    |   0.0 |  0.40
Other   |            | 0.1042     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9587.00 ave        9587 max        9587 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498892.0 ave      498892 max      498892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498892
Ave neighs/atom = 124.72300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.383226034056, Press = 0.51336410276801
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.394 | 8.394 | 8.394 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -17451.939   -17451.939    -17603.81    -17603.81    293.80354    293.80354    44293.825    44293.825   -762.41012   -762.41012 
   45000   -17447.015   -17447.015   -17601.508   -17601.508    298.87803    298.87803    44305.646    44305.646   -905.36263   -905.36263 
Loop time of 175.777 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.492 ns/day, 48.827 hours/ns, 5.689 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.76     | 174.76     | 174.76     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21957    | 0.21957    | 0.21957    |   0.0 |  0.12
Output  | 0.00018149 | 0.00018149 | 0.00018149 |   0.0 |  0.00
Modify  | 0.69451    | 0.69451    | 0.69451    |   0.0 |  0.40
Other   |            | 0.1043     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9390.00 ave        9390 max        9390 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498714.0 ave      498714 max      498714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498714
Ave neighs/atom = 124.67850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.387968825382, Press = 0.413032235048689
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.394 | 8.394 | 8.394 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -17447.015   -17447.015   -17601.508   -17601.508    298.87803    298.87803    44305.646    44305.646   -905.36263   -905.36263 
   46000   -17454.092   -17454.092   -17604.511   -17604.511    290.99613    290.99613    44291.303    44291.303    -815.1136    -815.1136 
Loop time of 173.812 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.497 ns/day, 48.281 hours/ns, 5.753 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 172.78     | 172.78     | 172.78     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22515    | 0.22515    | 0.22515    |   0.0 |  0.13
Output  | 0.00022849 | 0.00022849 | 0.00022849 |   0.0 |  0.00
Modify  | 0.70199    | 0.70199    | 0.70199    |   0.0 |  0.40
Other   |            | 0.1056     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9548.00 ave        9548 max        9548 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498693.0 ave      498693 max      498693 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498693
Ave neighs/atom = 124.67325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.374901057513, Press = 0.139835457200777
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.394 | 8.394 | 8.394 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -17454.092   -17454.092   -17604.511   -17604.511    290.99613    290.99613    44291.303    44291.303    -815.1136    -815.1136 
   47000   -17458.118   -17458.118   -17607.402   -17607.402    288.80084    288.80084    44275.703    44275.703   -483.64056   -483.64056 
Loop time of 172.041 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.502 ns/day, 47.789 hours/ns, 5.813 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.02     | 171.02     | 171.02     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22026    | 0.22026    | 0.22026    |   0.0 |  0.13
Output  | 0.00022119 | 0.00022119 | 0.00022119 |   0.0 |  0.00
Modify  | 0.69984    | 0.69984    | 0.69984    |   0.0 |  0.41
Other   |            | 0.1047     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9322.00 ave        9322 max        9322 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498813.0 ave      498813 max      498813 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498813
Ave neighs/atom = 124.70325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.352129221439, Press = -0.4689781707478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.394 | 8.394 | 8.394 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -17458.118   -17458.118   -17607.402   -17607.402    288.80084    288.80084    44275.703    44275.703   -483.64056   -483.64056 
   48000   -17453.801   -17453.801   -17603.775   -17603.775    290.13475    290.13475    44281.279    44281.279   -312.48258   -312.48258 
Loop time of 171.642 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.503 ns/day, 47.678 hours/ns, 5.826 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.63     | 170.63     | 170.63     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22091    | 0.22091    | 0.22091    |   0.0 |  0.13
Output  | 0.00018145 | 0.00018145 | 0.00018145 |   0.0 |  0.00
Modify  | 0.68755    | 0.68755    | 0.68755    |   0.0 |  0.40
Other   |            | 0.1043     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9596.00 ave        9596 max        9596 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498765.0 ave      498765 max      498765 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498765
Ave neighs/atom = 124.69125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.318297413413, Press = -0.261340460841151
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.394 | 8.394 | 8.394 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -17453.801   -17453.801   -17603.775   -17603.775    290.13475    290.13475    44281.279    44281.279   -312.48258   -312.48258 
   49000   -17452.576   -17452.576    -17605.33    -17605.33    295.51231    295.51231    44278.508    44278.508   -330.04324   -330.04324 
Loop time of 172.326 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.501 ns/day, 47.868 hours/ns, 5.803 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.3      | 171.3      | 171.3      |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21958    | 0.21958    | 0.21958    |   0.0 |  0.13
Output  | 0.00017764 | 0.00017764 | 0.00017764 |   0.0 |  0.00
Modify  | 0.69762    | 0.69762    | 0.69762    |   0.0 |  0.40
Other   |            | 0.1048     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9407.00 ave        9407 max        9407 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498839.0 ave      498839 max      498839 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498839
Ave neighs/atom = 124.70975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.35024639181, Press = -0.524514188589786
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.394 | 8.394 | 8.394 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -17452.576   -17452.576    -17605.33    -17605.33    295.51231    295.51231    44278.508    44278.508   -330.04324   -330.04324 
   50000   -17450.246   -17450.246   -17599.821   -17599.821    289.36211    289.36211    44259.854    44259.854    1024.8494    1024.8494 
Loop time of 179.146 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.482 ns/day, 49.763 hours/ns, 5.582 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 178.12     | 178.12     | 178.12     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22185    | 0.22185    | 0.22185    |   0.0 |  0.12
Output  | 0.00017744 | 0.00017744 | 0.00017744 |   0.0 |  0.00
Modify  | 0.69959    | 0.69959    | 0.69959    |   0.0 |  0.39
Other   |            | 0.1045     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9490.00 ave        9490 max        9490 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498821.0 ave      498821 max      498821 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498821
Ave neighs/atom = 124.70525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
44272.916462846

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0