# 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 4.080000087618828*${_u_distance}
variable latticeconst_converted equal 4.080000087618828*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08000008761883
Lattice spacing in x,y,z = 4.0800001 4.0800001 4.0800001
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 (40.800001 40.800001 40.800001)
  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 (40.800001 40.800001 40.800001)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

kim_interactions Au

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

kim interactions Au
#=== 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-XXXXXXEZW28Z/AuRh.adp.txt Au
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67917.3163756143    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3163756143/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3163756143/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3163756143/(1*1*${_u_distance})
variable      V0_metal equal 67917.3163756143/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67917.3163756143*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67917.3163756143 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_066295357485_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 = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 9 9 9
  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) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15109.144   -15109.144       -15240       -15240       253.15       253.15    67917.316    67917.316    2057.9068    2057.9068 
    1000   -14966.733   -14966.733   -15099.851   -15099.851    257.52493    257.52493    68795.629    68795.629   -602.81022   -602.81022 
Loop time of 126.955 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.681 ns/day, 35.265 hours/ns, 7.877 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    | 125.93     | 125.93     | 125.93     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20752    | 0.20752    | 0.20752    |   0.0 |  0.16
Output  | 0.00032289 | 0.00032289 | 0.00032289 |   0.0 |  0.00
Modify  | 0.71013    | 0.71013    | 0.71013    |   0.0 |  0.56
Other   |            | 0.1042     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        400000.0 ave      400000 max      400000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 400000
Ave neighs/atom = 100.00000
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) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -14966.733   -14966.733   -15099.851   -15099.851    257.52493    257.52493    68795.629    68795.629   -602.81022   -602.81022 
    2000   -14979.093   -14979.093   -15113.476   -15113.476    259.97307    259.97307    68668.447    68668.447      677.524      677.524 
Loop time of 121.414 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.712 ns/day, 33.726 hours/ns, 8.236 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    | 120.4      | 120.4      | 120.4      |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20382    | 0.20382    | 0.20382    |   0.0 |  0.17
Output  | 0.00021429 | 0.00021429 | 0.00021429 |   0.0 |  0.00
Modify  | 0.70357    | 0.70357    | 0.70357    |   0.0 |  0.58
Other   |            | 0.1071     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397186.0 ave      397186 max      397186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397186
Ave neighs/atom = 99.296500
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) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -14979.093   -14979.093   -15113.476   -15113.476    259.97307    259.97307    68668.447    68668.447      677.524      677.524 
    3000   -14977.021   -14977.021   -15108.465   -15108.465    254.28758    254.28758    68718.844    68718.844    94.062057    94.062057 
Loop time of 130.545 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.662 ns/day, 36.262 hours/ns, 7.660 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    | 129.48     | 129.48     | 129.48     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2115     | 0.2115     | 0.2115     |   0.0 |  0.16
Output  | 0.00026443 | 0.00026443 | 0.00026443 |   0.0 |  0.00
Modify  | 0.74024    | 0.74024    | 0.74024    |   0.0 |  0.57
Other   |            | 0.1083     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398075.0 ave      398075 max      398075 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398075
Ave neighs/atom = 99.518750
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) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -14977.021   -14977.021   -15108.465   -15108.465    254.28758    254.28758    68718.844    68718.844    94.062057    94.062057 
    4000   -14980.783   -14980.783     -15108.8     -15108.8    247.65643    247.65643    68714.632    68714.632    114.33092    114.33092 
Loop time of 128.011 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.675 ns/day, 35.558 hours/ns, 7.812 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    | 126.96     | 126.96     | 126.96     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20977    | 0.20977    | 0.20977    |   0.0 |  0.16
Output  | 0.00021106 | 0.00021106 | 0.00021106 |   0.0 |  0.00
Modify  | 0.73068    | 0.73068    | 0.73068    |   0.0 |  0.57
Other   |            | 0.108      |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397688.0 ave      397688 max      397688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397688
Ave neighs/atom = 99.422000
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) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -14980.783   -14980.783     -15108.8     -15108.8    247.65643    247.65643    68714.632    68714.632    114.33092    114.33092 
    5000   -14974.683   -14974.683   -15105.477   -15105.477    253.03103    253.03103    68694.978    68694.978    1125.8199    1125.8199 
Loop time of 123.39 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.700 ns/day, 34.275 hours/ns, 8.104 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    | 122.39     | 122.39     | 122.39     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2035     | 0.2035     | 0.2035     |   0.0 |  0.16
Output  | 0.00017767 | 0.00017767 | 0.00017767 |   0.0 |  0.00
Modify  | 0.6961     | 0.6961     | 0.6961     |   0.0 |  0.56
Other   |            | 0.1048     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397736.0 ave      397736 max      397736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397736
Ave neighs/atom = 99.434000
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 = 255.787057695471, Press = -14.9171280794757
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -14974.683   -14974.683   -15105.477   -15105.477    253.03103    253.03103    68694.978    68694.978    1125.8199    1125.8199 
    6000   -14979.115   -14979.115    -15108.95    -15108.95    251.17616    251.17616    68740.951    68740.951     -611.848     -611.848 
Loop time of 111.994 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.771 ns/day, 31.109 hours/ns, 8.929 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    | 111.04     | 111.04     | 111.04     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19043    | 0.19043    | 0.19043    |   0.0 |  0.17
Output  | 0.0001775  | 0.0001775  | 0.0001775  |   0.0 |  0.00
Modify  | 0.6585     | 0.6585     | 0.6585     |   0.0 |  0.59
Other   |            | 0.1021     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397784.0 ave      397784 max      397784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397784
Ave neighs/atom = 99.446000
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 = 253.567462548498, Press = -17.243701549726
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -14979.115   -14979.115    -15108.95    -15108.95    251.17616    251.17616    68740.951    68740.951     -611.848     -611.848 
    7000   -14975.297   -14975.297   -15109.383   -15109.383    259.39891    259.39891    68747.713    68747.713   -806.92766   -806.92766 
Loop time of 112.042 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.771 ns/day, 31.123 hours/ns, 8.925 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    | 111.09     | 111.09     | 111.09     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18963    | 0.18963    | 0.18963    |   0.0 |  0.17
Output  | 0.00017765 | 0.00017765 | 0.00017765 |   0.0 |  0.00
Modify  | 0.65935    | 0.65935    | 0.65935    |   0.0 |  0.59
Other   |            | 0.101      |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397611.0 ave      397611 max      397611 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397611
Ave neighs/atom = 99.402750
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 = 253.309421804167, Press = -18.5331829161366
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -14975.297   -14975.297   -15109.383   -15109.383    259.39891    259.39891    68747.713    68747.713   -806.92766   -806.92766 
    8000   -14984.358   -14984.358   -15111.123   -15111.123    245.23503    245.23503    68655.163    68655.163    1245.2095    1245.2095 
Loop time of 111.426 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.775 ns/day, 30.952 hours/ns, 8.975 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    | 110.48     | 110.48     | 110.48     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18996    | 0.18996    | 0.18996    |   0.0 |  0.17
Output  | 0.00022305 | 0.00022305 | 0.00022305 |   0.0 |  0.00
Modify  | 0.65837    | 0.65837    | 0.65837    |   0.0 |  0.59
Other   |            | 0.102      |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397724.0 ave      397724 max      397724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397724
Ave neighs/atom = 99.431000
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 = 253.177868700493, Press = -6.35299934722004
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -14984.358   -14984.358   -15111.123   -15111.123    245.23503    245.23503    68655.163    68655.163    1245.2095    1245.2095 
    9000   -14975.249   -14975.249   -15108.908   -15108.908    258.57229    258.57229    68713.123    68713.123    154.79572    154.79572 
Loop time of 109.896 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.786 ns/day, 30.527 hours/ns, 9.100 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    | 108.94     | 108.94     | 108.94     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18969    | 0.18969    | 0.18969    |   0.0 |  0.17
Output  | 0.00017698 | 0.00017698 | 0.00017698 |   0.0 |  0.00
Modify  | 0.6614     | 0.6614     | 0.6614     |   0.0 |  0.60
Other   |            | 0.1024     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398006.0 ave      398006 max      398006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398006
Ave neighs/atom = 99.501500
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 = 252.883555751015, Press = 3.12077171825511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -14975.249   -14975.249   -15108.908   -15108.908    258.57229    258.57229    68713.123    68713.123    154.79572    154.79572 
   10000   -14978.232   -14978.232   -15107.969   -15107.969    250.98459    250.98459    68751.165    68751.165   -708.13273   -708.13273 
Loop time of 129.594 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.667 ns/day, 35.998 hours/ns, 7.716 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    | 128.55     | 128.55     | 128.55     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2076     | 0.2076     | 0.2076     |   0.0 |  0.16
Output  | 0.00017825 | 0.00017825 | 0.00017825 |   0.0 |  0.00
Modify  | 0.72847    | 0.72847    | 0.72847    |   0.0 |  0.56
Other   |            | 0.1038     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397868.0 ave      397868 max      397868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397868
Ave neighs/atom = 99.467000
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 = 253.10465239846, Press = -1.80450543753428
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -14978.232   -14978.232   -15107.969   -15107.969    250.98459    250.98459    68751.165    68751.165   -708.13273   -708.13273 
   11000   -14974.857   -14974.857   -15105.501   -15105.501    252.73997    252.73997    68784.287    68784.287   -1179.3219   -1179.3219 
Loop time of 137.193 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.630 ns/day, 38.109 hours/ns, 7.289 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    | 136.13     | 136.13     | 136.13     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21153    | 0.21153    | 0.21153    |   0.0 |  0.15
Output  | 0.00022614 | 0.00022614 | 0.00022614 |   0.0 |  0.00
Modify  | 0.74346    | 0.74346    | 0.74346    |   0.0 |  0.54
Other   |            | 0.1045     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397555.0 ave      397555 max      397555 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397555
Ave neighs/atom = 99.388750
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 = 253.239273757472, Press = -1.41434085292362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -14974.857   -14974.857   -15105.501   -15105.501    252.73997    252.73997    68784.287    68784.287   -1179.3219   -1179.3219 
   12000   -14981.451   -14981.451    -15109.38    -15109.38    247.48776    247.48776    68762.773    68762.773   -1256.5419   -1256.5419 
Loop time of 140.816 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.614 ns/day, 39.116 hours/ns, 7.101 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    | 139.84     | 139.84     | 139.84     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20688    | 0.20688    | 0.20688    |   0.0 |  0.15
Output  | 0.00018311 | 0.00018311 | 0.00018311 |   0.0 |  0.00
Modify  | 0.67833    | 0.67833    | 0.67833    |   0.0 |  0.48
Other   |            | 0.09541    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397374.0 ave      397374 max      397374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397374
Ave neighs/atom = 99.343500
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 = 253.35245629089, Press = -6.57728115745825
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -14981.451   -14981.451    -15109.38    -15109.38    247.48776    247.48776    68762.773    68762.773   -1256.5419   -1256.5419 
   13000   -14978.953   -14978.953   -15110.142   -15110.142    253.79443    253.79443    68702.717    68702.717    255.95773    255.95773 
Loop time of 135.392 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.638 ns/day, 37.609 hours/ns, 7.386 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    | 134.37     | 134.37     | 134.37     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21081    | 0.21081    | 0.21081    |   0.0 |  0.16
Output  | 0.00017964 | 0.00017964 | 0.00017964 |   0.0 |  0.00
Modify  | 0.70744    | 0.70744    | 0.70744    |   0.0 |  0.52
Other   |            | 0.1006     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397792.0 ave      397792 max      397792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397792
Ave neighs/atom = 99.448000
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 = 253.232728737278, Press = -2.43924588831624
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -14978.953   -14978.953   -15110.142   -15110.142    253.79443    253.79443    68702.717    68702.717    255.95773    255.95773 
   14000   -14973.992   -14973.992   -15107.101   -15107.101    257.50751    257.50751    68742.494    68742.494    -248.3991    -248.3991 
Loop time of 113.286 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.763 ns/day, 31.468 hours/ns, 8.827 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.32     | 112.32     | 112.32     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19467    | 0.19467    | 0.19467    |   0.0 |  0.17
Output  | 0.00017808 | 0.00017808 | 0.00017808 |   0.0 |  0.00
Modify  | 0.66735    | 0.66735    | 0.66735    |   0.0 |  0.59
Other   |            | 0.1025     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397854.0 ave      397854 max      397854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397854
Ave neighs/atom = 99.463500
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 = 253.281604855125, Press = -1.42786394045334
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -14973.992   -14973.992   -15107.101   -15107.101    257.50751    257.50751    68742.494    68742.494    -248.3991    -248.3991 
   15000     -14974.6     -14974.6   -15105.653   -15105.653    253.52993    253.52993    68709.792    68709.792    742.56733    742.56733 
Loop time of 112.152 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.770 ns/day, 31.153 hours/ns, 8.916 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.19     | 111.19     | 111.19     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19475    | 0.19475    | 0.19475    |   0.0 |  0.17
Output  | 0.00017906 | 0.00017906 | 0.00017906 |   0.0 |  0.00
Modify  | 0.66799    | 0.66799    | 0.66799    |   0.0 |  0.60
Other   |            | 0.1025     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397619.0 ave      397619 max      397619 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397619
Ave neighs/atom = 99.404750
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 = 253.348178475407, Press = 0.862341602096686
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000     -14974.6     -14974.6   -15105.653   -15105.653    253.52993    253.52993    68709.792    68709.792    742.56733    742.56733 
   16000   -14980.987   -14980.987   -15110.832   -15110.832    251.19411    251.19411    68767.725    68767.725   -1607.2916   -1607.2916 
Loop time of 130.655 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.661 ns/day, 36.293 hours/ns, 7.654 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    | 129.68     | 129.68     | 129.68     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20196    | 0.20196    | 0.20196    |   0.0 |  0.15
Output  | 0.00023017 | 0.00023017 | 0.00023017 |   0.0 |  0.00
Modify  | 0.67235    | 0.67235    | 0.67235    |   0.0 |  0.51
Other   |            | 0.09958    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397656.0 ave      397656 max      397656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397656
Ave neighs/atom = 99.414000
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 = 253.32642928651, Press = -1.49335893320568
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -14980.987   -14980.987   -15110.832   -15110.832    251.19411    251.19411    68767.725    68767.725   -1607.2916   -1607.2916 
   17000   -14977.111   -14977.111   -15108.717   -15108.717    254.59971    254.59971    68751.181    68751.181   -761.45158   -761.45158 
Loop time of 170.701 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.506 ns/day, 47.417 hours/ns, 5.858 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.52     | 169.52     | 169.52     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23697    | 0.23697    | 0.23697    |   0.0 |  0.14
Output  | 0.00017572 | 0.00017572 | 0.00017572 |   0.0 |  0.00
Modify  | 0.83974    | 0.83974    | 0.83974    |   0.0 |  0.49
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:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397603.0 ave      397603 max      397603 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397603
Ave neighs/atom = 99.400750
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 = 253.296765417556, Press = -2.27510048806936
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -14977.111   -14977.111   -15108.717   -15108.717    254.59971    254.59971    68751.181    68751.181   -761.45158   -761.45158 
   18000   -14981.081   -14981.081   -15111.829   -15111.829    252.94134    252.94134    68684.999    68684.999    459.84904    459.84904 
Loop time of 115.546 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.748 ns/day, 32.096 hours/ns, 8.655 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    | 114.57     | 114.57     | 114.57     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19436    | 0.19436    | 0.19436    |   0.0 |  0.17
Output  | 0.00022708 | 0.00022708 | 0.00022708 |   0.0 |  0.00
Modify  | 0.67336    | 0.67336    | 0.67336    |   0.0 |  0.58
Other   |            | 0.1035     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397748.0 ave      397748 max      397748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397748
Ave neighs/atom = 99.437000
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 = 253.177810888541, Press = -1.91185683590598
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -14981.081   -14981.081   -15111.829   -15111.829    252.94134    252.94134    68684.999    68684.999    459.84904    459.84904 
   19000   -14975.063   -14975.063   -15106.278   -15106.278    253.84436    253.84436    68754.757    68754.757   -528.49118   -528.49118 
Loop time of 112.882 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.765 ns/day, 31.356 hours/ns, 8.859 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    | 111.92     | 111.92     | 111.92     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19346    | 0.19346    | 0.19346    |   0.0 |  0.17
Output  | 0.0001768  | 0.0001768  | 0.0001768  |   0.0 |  0.00
Modify  | 0.66053    | 0.66053    | 0.66053    |   0.0 |  0.59
Other   |            | 0.104      |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397924.0 ave      397924 max      397924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397924
Ave neighs/atom = 99.481000
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 = 253.1949179973, Press = -1.13206120836644
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -14975.063   -14975.063   -15106.278   -15106.278    253.84436    253.84436    68754.757    68754.757   -528.49118   -528.49118 
   20000   -14977.554   -14977.554   -15109.343   -15109.343    254.95503    254.95503     68711.53     68711.53    75.751643    75.751643 
Loop time of 131.081 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.659 ns/day, 36.411 hours/ns, 7.629 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    | 130.06     | 130.06     | 130.06     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20433    | 0.20433    | 0.20433    |   0.0 |  0.16
Output  | 0.00021857 | 0.00021857 | 0.00021857 |   0.0 |  0.00
Modify  | 0.71256    | 0.71256    | 0.71256    |   0.0 |  0.54
Other   |            | 0.1017     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397528.0 ave      397528 max      397528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397528
Ave neighs/atom = 99.382000
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 = 253.167809081574, Press = -1.25749157535764
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -14977.554   -14977.554   -15109.343   -15109.343    254.95503    254.95503     68711.53     68711.53    75.751643    75.751643 
   21000    -14980.56    -14980.56   -15108.535   -15108.535    247.57801    247.57801    68752.248    68752.248   -904.29851   -904.29851 
Loop time of 134.317 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.643 ns/day, 37.310 hours/ns, 7.445 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    | 133.26     | 133.26     | 133.26     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21169    | 0.21169    | 0.21169    |   0.0 |  0.16
Output  | 0.00017774 | 0.00017774 | 0.00017774 |   0.0 |  0.00
Modify  | 0.7399     | 0.7399     | 0.7399     |   0.0 |  0.55
Other   |            | 0.1022     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397712.0 ave      397712 max      397712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397712
Ave neighs/atom = 99.428000
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 = 253.148784927294, Press = -3.81523667344295
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -14980.56    -14980.56   -15108.535   -15108.535    247.57801    247.57801    68752.248    68752.248   -904.29851   -904.29851 
   22000    -14978.24    -14978.24   -15108.992   -15108.992    252.94877    252.94877    68669.715    68669.715    1218.3838    1218.3838 
Loop time of 142.879 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.605 ns/day, 39.689 hours/ns, 6.999 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    | 141.8      | 141.8      | 141.8      |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21656    | 0.21656    | 0.21656    |   0.0 |  0.15
Output  | 0.00023067 | 0.00023067 | 0.00023067 |   0.0 |  0.00
Modify  | 0.75686    | 0.75686    | 0.75686    |   0.0 |  0.53
Other   |            | 0.1047     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397600.0 ave      397600 max      397600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397600
Ave neighs/atom = 99.400000
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 = 253.129078802488, Press = -2.05179677295947
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -14978.24    -14978.24   -15108.992   -15108.992    252.94877    252.94877    68669.715    68669.715    1218.3838    1218.3838 
   23000   -14973.192   -14973.192   -15105.364   -15105.364    255.69677    255.69677    68764.171    68764.171   -631.79161   -631.79161 
Loop time of 164.733 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.524 ns/day, 45.759 hours/ns, 6.070 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    | 163.57     | 163.57     | 163.57     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23304    | 0.23304    | 0.23304    |   0.0 |  0.14
Output  | 0.00021825 | 0.00021825 | 0.00021825 |   0.0 |  0.00
Modify  | 0.82257    | 0.82257    | 0.82257    |   0.0 |  0.50
Other   |            | 0.1073     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397977.0 ave      397977 max      397977 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397977
Ave neighs/atom = 99.494250
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 = 253.190687419338, Press = -1.34768419317683
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -14973.192   -14973.192   -15105.364   -15105.364    255.69677    255.69677    68764.171    68764.171   -631.79161   -631.79161 
   24000   -14978.796   -14978.796   -15107.957   -15107.957    249.87002    249.87002    68673.756    68673.756    1279.5431    1279.5431 
Loop time of 176.899 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.488 ns/day, 49.139 hours/ns, 5.653 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 175.7      | 175.7      | 175.7      |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24002    | 0.24002    | 0.24002    |   0.0 |  0.14
Output  | 0.00056808 | 0.00056808 | 0.00056808 |   0.0 |  0.00
Modify  | 0.85374    | 0.85374    | 0.85374    |   0.0 |  0.48
Other   |            | 0.1091     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397559.0 ave      397559 max      397559 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397559
Ave neighs/atom = 99.389750
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 = 253.210106837061, Press = -0.758722616569785
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -14978.796   -14978.796   -15107.957   -15107.957    249.87002    249.87002    68673.756    68673.756    1279.5431    1279.5431 
   25000   -14976.098   -14976.098   -15107.829   -15107.829    254.84209    254.84209    68700.132    68700.132    642.10056    642.10056 
Loop time of 166.311 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.520 ns/day, 46.198 hours/ns, 6.013 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.12     | 165.12     | 165.12     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23874    | 0.23874    | 0.23874    |   0.0 |  0.14
Output  | 0.00017976 | 0.00017976 | 0.00017976 |   0.0 |  0.00
Modify  | 0.84249    | 0.84249    | 0.84249    |   0.0 |  0.51
Other   |            | 0.1085     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397872.0 ave      397872 max      397872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397872
Ave neighs/atom = 99.468000
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 = 253.198409127002, Press = 0.386735448507533
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -14976.098   -14976.098   -15107.829   -15107.829    254.84209    254.84209    68700.132    68700.132    642.10056    642.10056 
   26000   -14977.408   -14977.408   -15108.545   -15108.545    253.69354    253.69354    68760.756    68760.756   -1030.1687   -1030.1687 
Loop time of 148.974 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.580 ns/day, 41.382 hours/ns, 6.713 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    | 147.9      | 147.9      | 147.9      |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22038    | 0.22038    | 0.22038    |   0.0 |  0.15
Output  | 0.00018382 | 0.00018382 | 0.00018382 |   0.0 |  0.00
Modify  | 0.75561    | 0.75561    | 0.75561    |   0.0 |  0.51
Other   |            | 0.1002     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397810.0 ave      397810 max      397810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397810
Ave neighs/atom = 99.452500
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 = 253.153369962457, Press = -1.25983030090611
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -14977.408   -14977.408   -15108.545   -15108.545    253.69354    253.69354    68760.756    68760.756   -1030.1687   -1030.1687 
   27000   -14980.087   -14980.087   -15109.034   -15109.034    249.45713    249.45713      68712.2      68712.2    135.45628    135.45628 
Loop time of 140.117 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.617 ns/day, 38.921 hours/ns, 7.137 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    | 139.13     | 139.13     | 139.13     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20925    | 0.20925    | 0.20925    |   0.0 |  0.15
Output  | 0.00018455 | 0.00018455 | 0.00018455 |   0.0 |  0.00
Modify  | 0.67714    | 0.67714    | 0.67714    |   0.0 |  0.48
Other   |            | 0.09594    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397625.0 ave      397625 max      397625 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397625
Ave neighs/atom = 99.406250
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 = 253.183875428434, Press = -3.01877486619111
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -14980.087   -14980.087   -15109.034   -15109.034    249.45713    249.45713      68712.2      68712.2    135.45628    135.45628 
   28000   -14984.656   -14984.656   -15111.302   -15111.302    245.00514    245.00514    68687.789    68687.789    402.53278    402.53278 
Loop time of 141.664 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.610 ns/day, 39.351 hours/ns, 7.059 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    | 140.68     | 140.68     | 140.68     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20871    | 0.20871    | 0.20871    |   0.0 |  0.15
Output  | 0.00023394 | 0.00023394 | 0.00023394 |   0.0 |  0.00
Modify  | 0.67933    | 0.67933    | 0.67933    |   0.0 |  0.48
Other   |            | 0.09509    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397802.0 ave      397802 max      397802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397802
Ave neighs/atom = 99.450500
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 = 253.179776861583, Press = -1.26541533028232
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -14984.656   -14984.656   -15111.302   -15111.302    245.00514    245.00514    68687.789    68687.789    402.53278    402.53278 
   29000   -14975.808   -14975.808   -15107.262   -15107.262    254.30596    254.30596    68737.707    68737.707   -219.16415   -219.16415 
Loop time of 140.878 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.613 ns/day, 39.133 hours/ns, 7.098 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    | 139.89     | 139.89     | 139.89     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20837    | 0.20837    | 0.20837    |   0.0 |  0.15
Output  | 0.00018201 | 0.00018201 | 0.00018201 |   0.0 |  0.00
Modify  | 0.67948    | 0.67948    | 0.67948    |   0.0 |  0.48
Other   |            | 0.09573    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397851.0 ave      397851 max      397851 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397851
Ave neighs/atom = 99.462750
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 = 253.138715720372, Press = -0.763864550043777
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -14975.808   -14975.808   -15107.262   -15107.262    254.30596    254.30596    68737.707    68737.707   -219.16415   -219.16415 
   30000   -14980.503   -14980.503   -15109.956   -15109.956    250.43568    250.43568    68730.369    68730.369   -443.46026   -443.46026 
Loop time of 144.992 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.596 ns/day, 40.276 hours/ns, 6.897 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    | 144.01     | 144.01     | 144.01     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20751    | 0.20751    | 0.20751    |   0.0 |  0.14
Output  | 0.00018251 | 0.00018251 | 0.00018251 |   0.0 |  0.00
Modify  | 0.67925    | 0.67925    | 0.67925    |   0.0 |  0.47
Other   |            | 0.0945     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397667.0 ave      397667 max      397667 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397667
Ave neighs/atom = 99.416750
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 = 253.09918843004, Press = -0.960125564234027
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -14980.503   -14980.503   -15109.956   -15109.956    250.43568    250.43568    68730.369    68730.369   -443.46026   -443.46026 
   31000   -14973.014   -14973.014     -15104.7     -15104.7    254.75561    254.75561    68709.178    68709.178    896.60032    896.60032 
Loop time of 145.643 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.593 ns/day, 40.456 hours/ns, 6.866 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    | 144.66     | 144.66     | 144.66     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20771    | 0.20771    | 0.20771    |   0.0 |  0.14
Output  | 0.00018443 | 0.00018443 | 0.00018443 |   0.0 |  0.00
Modify  | 0.67928    | 0.67928    | 0.67928    |   0.0 |  0.47
Other   |            | 0.0952     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397671.0 ave      397671 max      397671 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397671
Ave neighs/atom = 99.417750
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 = 253.088833742404, Press = -1.57341552704131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -14973.014   -14973.014     -15104.7     -15104.7    254.75561    254.75561    68709.178    68709.178    896.60032    896.60032 
   32000   -14979.836   -14979.836   -15111.478   -15111.478     254.6705     254.6705    68647.697    68647.697    1476.9186    1476.9186 
Loop time of 140.786 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.614 ns/day, 39.107 hours/ns, 7.103 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    | 139.8      | 139.8      | 139.8      |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20759    | 0.20759    | 0.20759    |   0.0 |  0.15
Output  | 0.00023582 | 0.00023582 | 0.00023582 |   0.0 |  0.00
Modify  | 0.67809    | 0.67809    | 0.67809    |   0.0 |  0.48
Other   |            | 0.09645    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397731.0 ave      397731 max      397731 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397731
Ave neighs/atom = 99.432750
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 = 253.132702998663, Press = -0.645633975018804
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -14979.836   -14979.836   -15111.478   -15111.478     254.6705     254.6705    68647.697    68647.697    1476.9186    1476.9186 
   33000   -14980.131   -14980.131   -15108.954   -15108.954    249.21722    249.21722    68728.349    68728.349   -281.39586   -281.39586 
Loop time of 142.528 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.606 ns/day, 39.591 hours/ns, 7.016 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    | 141.55     | 141.55     | 141.55     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20785    | 0.20785    | 0.20785    |   0.0 |  0.15
Output  | 0.00018061 | 0.00018061 | 0.00018061 |   0.0 |  0.00
Modify  | 0.67826    | 0.67826    | 0.67826    |   0.0 |  0.48
Other   |            | 0.0963     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398051.0 ave      398051 max      398051 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398051
Ave neighs/atom = 99.512750
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
68720.7594041163

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0