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-8.8951717587 +1782 2 2.70 5.2291800000 11.6645827661 -8.8951717587 +1783 1 -1.80 9.0611706420 4.8030634919 -9.7336500000 +1784 1 -1.80 6.6842706420 8.9199750564 -9.7336500000 +1785 1 -1.80 6.8785346790 6.0632089527 -9.7336500000 +1786 1 -1.80 4.5016346790 10.1801205172 -9.7336500000 +1787 1 -1.80 9.2554346790 7.6598295957 -9.7336500000 +1788 1 -1.80 6.8785346790 11.7767411602 -9.7336500000 +1789 2 2.70 9.9829800000 6.1753673468 -10.5721282413 +1790 2 2.70 7.6060800000 10.2922789113 -10.5721282413 +1791 2 2.70 7.6060800000 4.8030634919 -11.0582050920 +1792 2 2.70 5.2291800000 8.9199750564 -11.0582050920 +1793 1 -1.80 5.9567253210 7.4355128075 -11.8966833333 +1794 1 -1.80 3.5798253210 11.5524243721 -11.8966833333 +1795 1 -1.80 10.7105253210 4.9152218860 -11.8966833333 +1796 1 -1.80 8.3336253210 9.0321334505 -11.8966833333 +1797 1 -1.80 8.5278893580 6.1753673468 -11.8966833333 +1798 1 -1.80 6.1509893580 10.2922789113 -11.8966833333 +1799 2 2.70 7.6060800000 7.5476712016 -12.7351615747 +1800 2 2.70 5.2291800000 11.6645827661 -12.7351615747 diff --git a/examples/USER/smtbq/ffield.smtbq.Al b/examples/USER/smtbq/ffield.smtbq.Al new file mode 100755 index 0000000000..f63b6c43ba --- /dev/null +++ b/examples/USER/smtbq/ffield.smtbq.Al @@ -0,0 +1,34 @@ +# DATE: 2015-10-22 CONTRIBUTOR: Nicolas Salles, nsalles@laas.fr CITATION: N. Salles, O. Politano, E. Amzallag and R. Tetot, Comput. Mater. Sci. 111 (2016) 181-189 +# SMTBQ parameter for Al-Al interaction. +# Edited by N. Salles Univ. Bourgogne and E. Maras from Aalto Univ. +# year: 2014 +# ========================================================================= +' Nombre.de.type.d.atome..........:' 1 +' ====== atomic parameters ======= ' +' Cation.de.l.oxyde..Stoechio.....:' 'Al' 1 +' Qform.....masse.................:' 3.0 26.98 +' Param.QEq.(ne,.Chi,.J,.R_eff)...:' 3 1.19258 11.05345 0.57701 +' Nbre.d.etats.partage.par.cation.:' 3 +' ===== potential Parameter ======' +' Atom1..atom2..potential..mode....' 'Al' 'Al' 'second_moment' 'metal' +' Potentiel.Cat-Ox.(A,.p,.Ksi,.q).:' 0.1221 8.612 1.316 2.516 +' Pot..Cat-Ox.(rc1,.rc2,.r0).Iota.:' 5.6 7.0 2.863 2.0 +' ======== Parametre tab ========= ' +' Rcoul...........................:' 11.1714 +' rmin...dr.......................:' 1.18845 0.001 +' ======== IFQM Parameter ======== ' +' Frenquency.Q.resolution..........' 0 +' loopmax.-.precision..............' 5000 0.0002 +' ==== Coordination parameters ====' +' .r1n................r2n..........' 2.5 3.2 +' ========== QInitMode ========= ' +' QInitMode....QInit(if.needed)....' 'false' 0.0 +' ======== Mode for QEq ======== ' +' mode(see.end.of.this.file.)......' 'QEqAllParallel' +' parameters.for.mode..............' +' ========== Verbose ============ ' +' Verbose(true.or.false)...........' 'false' +' Print.Energy.components..........' 'false' 300.0 +' Print.electroneg...components....' 'false' 300.0 +# =========================== END's parameters ========================= + diff --git a/examples/USER/smtbq/ffield.smtbq.Al2O3 b/examples/USER/smtbq/ffield.smtbq.Al2O3 new file mode 100755 index 0000000000..9c26ade9ec --- /dev/null +++ b/examples/USER/smtbq/ffield.smtbq.Al2O3 @@ -0,0 +1,56 @@ +# DATE: 2015-10-22 CONTRIBUTOR: Nicolas Salles, nsalles@laas.fr CITATION: N. Salles, O. Politano, E. Amzallag and R. Tetot, Comput. Mater. Sci. 111 (2016) 181-189 +# SMTBQ parameter for AlO interaction with a limit length 'rc2sm=dc2**2'. +# Edited by N. Salles from Univ Bourgogne and E. Maras from Aalto Univ. +# +# Presentation atom : nature +# q, qmin, qmax, masse +# parameter QEq : Chi, J, R_eff +# Parameter SM : A, p, Ksi, q +# CutOff SM : dc1, dc2, r0 +# ========================================================================= +# -------------------------- Begin's parameters --------------------------- +' Number.of.atoms.type............:' 2 +' ====== atomic parameters ======= ' +' 1st.element.(Oxygen).Stoechio...:' 'O' 3 +' Qform.....mass..................:' -2.0 16.00 +' Param.QEq.(ne,.Chi0,.JiO).......:' 2 6.57 10.22 +' coordBB.coordB.coordS.rBB.rB.rS.:' 6. 4. 3.00 0.529 0.529 0.529 +' Number.of.shared.state.by.ions..:' 3 +' -------------------------------- ' +' 2nd.element.(metal).Stoechio....:' 'Al' 2 +' Qform.....mass..................:' 3.0 26.98 +' Param.QEq.(ne,.Chi0,.Ji0,.R_eff):' 3 1.19009 11.1903 0.56619 +' Number.of.shared.state.by.ions..:' 4 +' ===== potential Parameter ======' +' Atom1..atom2..potential..mode....' 'Al' 'O' 'second_moment' 'oxide' +' Pot.CatOx.(A,.p,.Ksi(ref=O),.q).:' 0.18176 8.80041 0.26044 1.58851 +' Pot..Cat-Ox.(rc1,.rc2,.r0)......:' 4. 5.6 1.91 +' -------------------------------- ' +' atom1..atom2..potential..........' 'O' 'O' 'buck' +' Potentiel.O-O...(C,.Rho)........:' 580.440 0.3540 +' ======== Parametre tab ========= ' +' Rcoul=a*rc(SMASH)...............:' 11.1714 +' rmin...dr.......................:' 1.18845 0.001 +' ======== IFQM Parameter ======== ' +' Nevery.charge.calculation........' 1 +' loopmax....precision.............' 7000 0.000001 +' ==== Coordination parameters ====' +' .r1n................r2n..........' 2.5 3.2 +' ========== QInitMode ========= ' +' QInitMode....QInit(if.needed)....' 'false' -1.8 +' ======== Mode for QEq ======== ' +' mode(see.end.of.this.file.)......' 'QEqAll' +' parameters.for.mode..............' +' ========== Verbose ============ ' +' Verbose(true.or.false)...........' 'false' +' Print.Energy.components..........' 'false' 300.0 +' Print.electroneg...components....' 'false' 300.0 +# =========================== FIN des parametres ========================= + +#Possible QInit modes +# true (then initialize all the oxygen charges to QOxInit and set the cation charge in order to keep the charge balance (neutrality of the box) +#any other name would lead to either 0 charges or charge read from the lammps atomic position file +#Possible QEq modes | parameters +# QEqAll | no parameters +# QEqAllParallel | no parameters +# Surface | zlim (QEq only for z>zlim) diff --git a/examples/USER/smtbq/ffield.smtbq.TiO2 b/examples/USER/smtbq/ffield.smtbq.TiO2 new file mode 100755 index 0000000000..4c8d9df535 --- /dev/null +++ b/examples/USER/smtbq/ffield.smtbq.TiO2 @@ -0,0 +1,53 @@ +# DATE: 2015-10-22 CONTRIBUTOR: Nicolas Salles, nsalles@laas.fr CITATION: N. Salles, O. Politano, E. Amzallag and R. Tetot, Comput. Mater. Sci. 111 (2016) 181-189 +# ======================================================================== +# SMTBQ parameter for Ti-O interaction with a limit length 'rc2sm=dc2**2'. +# Edited by N. Salles from Univ Bourgogne and E. Maras from Aalto Univ +# september 2014 +# ======================================================================== +' Number.of.atoms.type............:' 2 +' ====== atomic parameters ======= ' +' 1st.element.(Oxygen).Stoechio...:' 'O' 2 +' Qform.....mass..................:' -2.0 16.00 +' Param.QEq.(ne,.Chi0,.JiO).......:' 2 6.57 10.22 +' coordBB.coordB.coordS.rBB.rB.rS.:' 6. 3. 2.00 0.52 0.54348 0.58 +' Number.of.shared.state.by.ions..:' 3 +' -------------------------------- ' +' 2nd.element.(metal).Stoechio....:' 'Ti' 1 +' Qform.....mass..................:' 4.0 26.98 +' Param.QEq.(nq,.Chi0,.Ji0,.R_eff):' 3 0.00 10.572 0.734 +' Number.of.shared.state.by.ions..:' 5 +' ===== potential Parameter ======' +' Atom1..atom2..potential..mode....' 'Ti' 'O' 'second_moment' 'oxide' +' Pot.CatOx.(A,.p,.Ksi(ref=O),.q).:' 0.134 12.609 0.5434 2.0965 +' Pot..Cat-Ox.(rc1,.rc2,.r0)......:' 3.6 6.0 1.95 +' -------------------------------- ' +' atom1..atom2..potential..........' 'O' 'O' 'buckPlusAttr' +' Potential.O-O...(C,.Rho)........:' 580.440 0.3540 +' Potential.O-O...(D.B.r1OO.r2OO).:' -20.86 -0.916 1.4 1.8 +' ======== Tab Parameter ========= ' +' Rcoul=a*rc(SMASH)...............:' 12.1744 +' rmin...dr.......................:' 1.0675 0.001 +' ======== IFQM Parameter ======== ' +' Nevery.charge.calculation........' 1 +' loopmax....precision.............' 7000 0.000001 +' ==== Coordination parameters ====' +' .r1n................r2n..........' 2.0 3.5 +' ========== QInitMode ========= ' +' QInitMode....QInit(if.needed)....' 'false' -1.0 +' ======== Mode for QEq ======== ' +' mode(see.end.of.this.file.)......' 'QEqAll' +' parameters.for.mode..............' +' ========== Verbose ============ ' +' Verbose(true.or.false)...........' 'false' +' Print.Energy.components..........' 'false' 300.0 +' Print.electroneg...components....' 'false' 300.0 +# =========================== END's parameters ========================= + +#Possible QInit modes +# true (then initialize all the oxygen charges to QOxInit and set the cation charge in order to keep the charge balance (neutrality of the box) +#any other name would lead to either 0 charges or charge read from the lammps atomic position file +#Possible QEq modes | parameters +# QEqAll | no parameters +# QEqAllParallel | no parameters +# Surface | zlim (QEq only for z>zlim) +# BulkFromSlab | zlim1 zlim2 (QEq only for zlim1 bins = 5 6 5 +Memory usage per processor = 4.52298 Mbytes +Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume + 0 300 729.26605 -5600.8541 65.108335 -5535.7458 28.637825 34.721517 28.059223 27900.653 + 1 299.98323 729.90439 -5600.8505 65.104695 -5535.7458 28.637825 34.721517 28.059223 27900.653 + 2 299.93288 731.82072 -5600.8395 65.093767 -5535.7458 28.637825 34.721517 28.059223 27900.653 + 3 299.84896 735.01448 -5600.8213 65.075556 -5535.7458 28.637825 34.721517 28.059223 27900.653 + 4 299.7315 739.48472 -5600.7958 65.050064 -5535.7458 28.637825 34.721517 28.059223 27900.653 + 5 299.58053 745.23012 -5600.7631 65.017299 -5535.7458 28.637825 34.721517 28.059223 27900.653 + 6 299.39609 752.24896 -5600.723 64.977269 -5535.7458 28.637825 34.721517 28.059223 27900.653 + 7 299.17822 760.5391 -5600.6757 64.929985 -5535.7458 28.637825 34.721517 28.059223 27900.653 + 8 298.92698 770.098 -5600.6212 64.875459 -5535.7458 28.637825 34.721517 28.059223 27900.653 + 9 298.64244 780.92261 -5600.5595 64.813707 -5535.7458 28.637825 34.721517 28.059223 27900.653 + 10 298.32468 793.00943 -5600.4905 64.744743 -5535.7458 28.637825 34.721517 28.059223 27900.653 +Loop time of 5.10336 on 1 procs for 10 steps with 1680 atoms + +Performance: 0.034 ns/day, 708.800 hours/ns, 1.959 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.1023 | 5.1023 | 5.1023 | 0.0 | 99.98 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.01 +Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 +Modify | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 +Other | | 0.0001056 | | | 0.00 + +Nlocal: 1680 ave 1680 max 1680 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7518 ave 7518 max 7518 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 638400 ave 638400 max 638400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 638400 +Ave neighs/atom = 380 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 3 +#thermo 15 +fix 1 all box/relax tri 0.0 vmax 0.001 +minimize 1.0e-8 1.0e-10 1000 10000 +WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11.6714 + ghost atom cutoff = 11.6714 + binsize = 5.8357 -> bins = 5 6 5 +Memory usage per processor = 5.64798 Mbytes +Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume + 10 298.32468 793.00943 -5600.4905 64.744743 -5535.7458 28.637825 34.721517 28.059223 27900.653 + 11 298.32468 2483.3228 -5600.5212 64.744743 -5535.7764 28.617938 34.697425 28.039771 27842.617 + 12 298.32468 3102.6624 -5600.6242 64.744743 -5535.8795 28.594201 34.68783 28.048729 27820.715 + 13 298.32468 1681.0688 -5600.6477 64.744743 -5535.903 28.619779 34.708131 28.055945 27869.065 + 14 298.32468 949.90841 -5600.6635 64.744743 -5535.9187 28.648416 34.718691 28.044409 27893.966 + 15 298.32468 2009.1662 -5600.7072 64.744743 -5535.9625 28.652241 34.703261 28.01635 27857.391 + 16 298.32468 2867.1434 -5600.7192 64.744743 -5535.9744 28.626861 34.69005 28.022309 27828.038 + 17 298.32468 2480.3207 -5600.7238 64.744743 -5535.9791 28.618046 34.695106 28.040113 27841.2 + 18 298.32468 2482.4906 -5600.7249 64.744743 -5535.9802 28.614169 34.704237 28.036452 27841.119 + 19 298.32468 2495.6209 -5600.7261 64.744743 -5535.9813 28.616207 34.697481 28.039453 27840.662 + 20 298.32468 2210.2897 -5600.7271 64.744743 -5535.9823 28.620852 34.699678 28.042926 27850.393 + 21 298.32468 2464.137 -5600.734 64.744743 -5535.9893 28.625239 34.687085 28.040022 27841.67 + 22 298.32468 3091.7034 -5600.7471 64.744743 -5536.0024 28.623565 34.674943 28.02983 27820.181 + 23 298.32468 2334.9443 -5600.7598 64.744743 -5536.0151 28.634413 34.684598 28.037298 27845.891 + 24 298.32468 2462.2836 -5600.7767 64.744743 -5536.032 28.615834 34.692433 28.044664 27841.422 + 25 298.32468 2652.08 -5600.7914 64.744743 -5536.0466 28.61528 34.695645 28.035991 27834.85 + 26 298.32468 2365.4126 -5600.7923 64.744743 -5536.0476 28.618526 34.699347 28.039662 27844.623 + 27 298.32468 2334.9429 -5600.7934 64.744743 -5536.0486 28.61826 34.698136 28.041941 27845.656 + 28 298.32468 2501.1598 -5600.7937 64.744743 -5536.0489 28.616356 34.695993 28.039825 27839.982 + 29 298.32468 2506.0962 -5600.794 64.744743 -5536.0493 28.617255 34.699031 28.036317 27839.811 + 30 298.32468 2400.7588 -5600.7942 64.744743 -5536.0495 28.618372 34.698464 28.039299 27843.404 + 31 298.32468 2499.8528 -5600.7945 64.744743 -5536.0497 28.61702 34.69385 28.040945 27840.021 + 32 298.32468 2629.5393 -5600.7967 64.744743 -5536.0519 28.619399 34.691546 28.036003 27835.58 + 33 298.32468 2397.5939 -5600.7973 64.744743 -5536.0526 28.621863 34.69535 28.03848 27843.488 + 34 298.32468 2222.7714 -5600.8007 64.744743 -5536.056 28.609815 34.705091 28.048395 27849.426 + 35 298.32468 2748.5871 -5600.8042 64.744743 -5536.0594 28.600322 34.6998 28.043876 27831.457 + 36 298.32468 2661.1018 -5600.8166 64.744743 -5536.0719 28.615123 34.696499 28.034947 27834.344 + 37 298.32468 2255.4994 -5600.8185 64.744743 -5536.0737 28.618919 34.702261 28.040497 27848.173 + 38 298.32468 2260.815 -5600.8239 64.744743 -5536.0791 28.614993 34.70246 28.043972 27847.962 + 39 298.32468 2549.2876 -5600.8248 64.744743 -5536.0801 28.612892 34.697988 28.039725 27838.113 + 40 298.32468 2488.3825 -5600.8266 64.744743 -5536.0819 28.623347 34.695524 28.033557 27840.182 + 41 298.32468 2400.9714 -5600.8283 64.744743 -5536.0835 28.619176 34.695733 28.040468 27843.155 + 42 298.32468 2496.6566 -5600.8284 64.744743 -5536.0837 28.617629 34.694692 28.039536 27839.89 + 43 298.32468 2486.2773 -5600.8285 64.744743 -5536.0838 28.617585 34.697413 28.037736 27840.243 + 44 298.32468 2446.3916 -5600.8287 64.744743 -5536.0839 28.617115 34.696389 28.040393 27841.603 + 45 298.32468 2547.2311 -5600.8288 64.744743 -5536.0841 28.615267 34.694882 28.039956 27838.161 + 46 298.32468 2479.9982 -5600.8321 64.744743 -5536.0874 28.603008 34.71581 28.037344 27840.427 + 47 298.32468 2449.645 -5600.8444 64.744743 -5536.0997 28.612743 34.683541 28.054837 27841.375 + 48 298.32468 2682.7109 -5600.8695 64.744743 -5536.1248 28.617414 34.683477 28.042139 27833.265 + 49 298.32468 2350.1707 -5600.8711 64.744743 -5536.1263 28.619236 34.694213 28.043092 27844.6 + 50 298.32468 2486.1481 -5600.8719 64.744743 -5536.1271 28.615167 34.699435 28.038181 27839.955 + 51 298.32468 2498.3384 -5600.8721 64.744743 -5536.1274 28.616069 34.696071 28.039596 27839.537 + 52 298.32468 2443.1247 -5600.8722 64.744743 -5536.1274 28.617616 34.696737 28.039439 27841.421 +Loop time of 36.9389 on 1 procs for 42 steps with 1680 atoms + +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -5600.49050006 -5600.87213771 -5600.87218615 + Force two-norm initial, final = 50.879 1.39888 + Force max component initial, final = 29.3783 0.749036 + Final line search alpha, max atom move = 0.0013373 0.00100168 + Iterations, force evaluations = 42 71 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 36.918 | 36.918 | 36.918 | 0.0 | 99.94 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0033035 | 0.0033035 | 0.0033035 | 0.0 | 0.01 +Output | 0.0011785 | 0.0011785 | 0.0011785 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.01603 | | | 0.04 + +Nlocal: 1680 ave 1680 max 1680 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7518 ave 7518 max 7518 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 638400 ave 638400 max 638400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 638400 +Ave neighs/atom = 380 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +thermo 1 +fix 3 all nve +run 10 +Neighbor list info ... + 1 neighbor list requests + update every 20 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11.6714 + ghost atom cutoff = 11.6714 + binsize = 5.8357 -> bins = 5 6 5 +Memory usage per processor = 4.52298 Mbytes +Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume + 52 298.32468 2443.1247 -5600.8722 64.744743 -5536.1274 28.617616 34.696737 28.039439 27841.421 + 53 298.28341 2444.4342 -5600.8632 64.735788 -5536.1274 28.617616 34.696737 28.039439 27841.421 + 54 298.20852 2447.019 -5600.847 64.719534 -5536.1274 28.617616 34.696737 28.039439 27841.421 + 55 298.1 2450.8786 -5600.8234 64.695982 -5536.1274 28.617616 34.696737 28.039439 27841.421 + 56 297.95788 2456.0119 -5600.7926 64.665139 -5536.1274 28.617616 34.696737 28.039439 27841.421 + 57 297.7822 2462.4173 -5600.7545 64.62701 -5536.1274 28.617616 34.696737 28.039439 27841.421 + 58 297.57298 2470.0928 -5600.709 64.581604 -5536.1274 28.617616 34.696737 28.039439 27841.421 + 59 297.33028 2479.0363 -5600.6564 64.528932 -5536.1274 28.617616 34.696737 28.039439 27841.421 + 60 297.05416 2489.245 -5600.5964 64.469006 -5536.1274 28.617616 34.696737 28.039439 27841.421 + 61 296.74469 2500.7159 -5600.5293 64.401842 -5536.1274 28.617616 34.696737 28.039439 27841.421 + 62 296.40194 2513.4457 -5600.4549 64.327455 -5536.1274 28.617616 34.696737 28.039439 27841.421 +Loop time of 5.13028 on 1 procs for 10 steps with 1680 atoms + +Performance: 0.034 ns/day, 712.539 hours/ns, 1.949 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.1292 | 5.1292 | 5.1292 | 0.0 | 99.98 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.01 +Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 +Modify | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 +Other | | 0.0001016 | | | 0.00 + +Nlocal: 1680 ave 1680 max 1680 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7518 ave 7518 max 7518 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 638400 ave 638400 max 638400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 638400 +Ave neighs/atom = 380 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:49 diff --git a/examples/USER/smtbq/log.smtbq.Al2O3 b/examples/USER/smtbq/log.smtbq.Al2O3 new file mode 100644 index 0000000000..b7d2ad5ae3 --- /dev/null +++ b/examples/USER/smtbq/log.smtbq.Al2O3 @@ -0,0 +1,210 @@ +LAMMPS (23 Oct 2015) +# Al2O3 crystal, qeq on, minimizes, then calculates elastic constants + +variable T_depart equal 300 + +variable dt equal 0.0002 + +# ======================================================================= + +units metal +atom_style charge +dimension 3 +boundary p p p + +read_data data.Alpha + triclinic box = (0 0 0) to (23.769 24.7015 25.9564) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1800 atoms +# ^ Orthorombic box of corundum strcture + +mass 1 16.00 +group Oxy type 1 +1080 atoms in group Oxy +compute chargeOxy Oxy property/atom q +compute q_Oxy Oxy reduce ave c_chargeOxy + +mass 2 26.98 +group Al type 2 +720 atoms in group Al +compute chargeAl Al property/atom q +compute q_Al Al reduce ave c_chargeAl + +velocity all create ${T_depart} 277387 +velocity all create 300 277387 + +pair_style smtbq +pair_coeff * * ffield.smtbq.Al2O3 O Al + +neighbor 0.5 bin +neigh_modify every 20 delay 0 check yes + +timestep ${dt} +timestep 0.0002 + +thermo_style custom step temp press pe ke etotal c_q_Al c_q_Oxy lx ly lz vol +thermo_modify flush yes +thermo 1 + + +#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z + +fix 3 all nve +run 10 +Neighbor list info ... + 1 neighbor list requests + update every 20 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11.6714 + ghost atom cutoff = 11.6714 + binsize = 5.8357 -> bins = 5 5 5 +Memory usage per processor = 4.12573 Mbytes +Step Temp Press PotEng KinEng TotEng q_Al q_Oxy Lx Ly Lz Volume + 0 300 91921.482 -11494.543 69.7617 -11424.781 2.6095997 -1.7397331 23.769 24.7015 25.9564 15239.78 + 1 299.96467 91922.303 -11494.535 69.753485 -11424.781 2.6095996 -1.739733 23.769 24.7015 25.9564 15239.78 + 2 299.75126 91933.246 -11494.485 69.703859 -11424.781 2.6095978 -1.7397318 23.769 24.7015 25.9564 15239.78 + 3 299.36045 91954.835 -11494.394 69.61298 -11424.781 2.6095941 -1.7397294 23.769 24.7015 25.9564 15239.78 + 4 298.79335 91986.343 -11494.262 69.481107 -11424.781 2.6095886 -1.7397257 23.769 24.7015 25.9564 15239.78 + 5 298.05151 92027.62 -11494.09 69.3086 -11424.781 2.6095812 -1.7397208 23.769 24.7015 25.9564 15239.78 + 6 297.13689 92078.615 -11493.877 69.095915 -11424.781 2.6095721 -1.7397147 23.769 24.7015 25.9564 15239.78 + 7 296.05187 92139.141 -11493.625 68.843606 -11424.781 2.6095613 -1.7397075 23.769 24.7015 25.9564 15239.78 + 8 294.79923 92209.15 -11493.334 68.552319 -11424.781 2.6095488 -1.7396992 23.769 24.7015 25.9564 15239.78 + 9 293.38215 92288.12 -11493.004 68.222793 -11424.781 2.6095347 -1.7396898 23.769 24.7015 25.9564 15239.78 + 10 291.80421 92376.81 -11492.637 67.855859 -11424.781 2.6095191 -1.7396794 23.769 24.7015 25.9564 15239.78 +Loop time of 169.694 on 1 procs for 10 steps with 1800 atoms + +Performance: 0.001 ns/day, 23568.600 hours/ns, 0.059 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 169.69 | 169.69 | 169.69 | 0.0 |100.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.00 +Output | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.00 +Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 +Other | | 0.0001752 | | | 0.00 + +Nlocal: 1800 ave 1800 max 1800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11490 ave 11490 max 11490 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.4472e+06 ave 1.4472e+06 max 1.4472e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1447200 +Ave neighs/atom = 804 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 3 +thermo 1 +fix 1 all box/relax tri 0.0 vmax 0.001 +minimize 1.0e-3 1.0e-5 1000 10000 +WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11.6714 + ghost atom cutoff = 11.6714 + binsize = 5.8357 -> bins = 5 5 5 +Memory usage per processor = 5.50073 Mbytes +Step Temp Press PotEng KinEng TotEng q_Al q_Oxy Lx Ly Lz Volume + 10 291.80421 92376.81 -11492.637 67.855859 -11424.781 2.6095191 -1.7396794 23.769 24.7015 25.9564 15239.78 + 11 291.80421 84416.246 -11494.722 67.855859 -11426.866 2.6087748 -1.7391832 23.787835 24.721015 25.982356 15279.17 +Loop time of 25.4145 on 1 procs for 1 steps with 1800 atoms + +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -11492.6369832 -11492.6369832 -11494.7221261 + Force two-norm initial, final = 1453.27 1325.26 + Force max component initial, final = 968.201 892.249 + Final line search alpha, max atom move = 1.03284e-06 0.000921553 + Iterations, force evaluations = 1 1 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 25.414 | 25.414 | 25.414 | -nan |100.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0005064 | | | 0.00 + +Nlocal: 1800 ave 1800 max 1800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11408 ave 11408 max 11408 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.44456e+06 ave 1.44456e+06 max 1.44456e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1444562 +Ave neighs/atom = 802.534 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +thermo 1 +fix 3 all nve +run 10 +Neighbor list info ... + 1 neighbor list requests + update every 20 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11.6714 + ghost atom cutoff = 11.6714 + binsize = 5.8357 -> bins = 5 5 5 +Memory usage per processor = 4.37573 Mbytes +Step Temp Press PotEng KinEng TotEng q_Al q_Oxy Lx Ly Lz Volume + 11 291.80421 84416.246 -11494.722 67.855859 -11426.866 2.6087748 -1.7391832 23.787835 24.721015 25.982356 15279.17 + 12 290.08293 84514.767 -11494.322 67.455594 -11426.866 2.6087578 -1.7391718 23.787835 24.721015 25.982356 15279.17 + 13 288.21041 84622.406 -11493.886 67.020161 -11426.866 2.6087394 -1.7391596 23.787835 24.721015 25.982356 15279.17 + 14 286.19128 84738.689 -11493.417 66.550634 -11426.866 2.6087199 -1.7391466 23.787835 24.721015 25.982356 15279.17 + 15 284.03049 84864.242 -11492.914 66.048166 -11426.866 2.6086993 -1.7391329 23.787835 24.721015 25.982356 15279.17 + 16 281.73331 84998.125 -11492.38 65.513983 -11426.866 2.6086776 -1.7391184 23.787835 24.721015 25.982356 15279.17 + 17 279.30534 85140.233 -11491.815 64.949384 -11426.866 2.6086551 -1.7391034 23.787835 24.721015 25.982356 15279.17 + 18 276.75244 85290.405 -11491.221 64.355737 -11426.866 2.6086319 -1.7390879 23.787835 24.721015 25.982356 15279.17 + 19 274.08079 85448.449 -11490.6 63.734472 -11426.866 2.608608 -1.739072 23.787835 24.721015 25.982356 15279.17 + 20 271.29678 85614.064 -11489.953 63.087082 -11426.866 2.6085837 -1.7390558 23.787835 24.721015 25.982356 15279.17 + 21 268.40708 85786.72 -11489.281 62.415114 -11426.865 2.608559 -1.7390393 23.787835 24.721015 25.982356 15279.17 +Loop time of 170.699 on 1 procs for 10 steps with 1800 atoms + +Performance: 0.001 ns/day, 23708.143 hours/ns, 0.059 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 170.7 | 170.7 | 170.7 | 0.0 |100.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.00 +Output | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.00 +Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 +Other | | 0.0001593 | | | 0.00 + +Nlocal: 1800 ave 1800 max 1800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11222 ave 11222 max 11222 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.44126e+06 ave 1.44126e+06 max 1.44126e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1441262 +Ave neighs/atom = 800.701 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:06:42 diff --git a/examples/USER/smtbq/log.smtbq.TiO2 b/examples/USER/smtbq/log.smtbq.TiO2 new file mode 100644 index 0000000000..433a7ceabb --- /dev/null +++ b/examples/USER/smtbq/log.smtbq.TiO2 @@ -0,0 +1,255 @@ +LAMMPS (23 Oct 2015) +# Al2O3 crystal, qeq on, minimizes, then calculates elastic constants + +variable T_depart equal 300 + +variable dt equal 0.0002 + +variable a equal 4.5937 +variable c equal 2.9587 +variable ca equal ${c}/${a} +variable ca equal 2.9587/${a} +variable ca equal 2.9587/4.5937 + +variable nx equal 6 +variable ny equal 6 +variable nz equal 11 + +variable bx equal ${a}*${nx} +variable bx equal 4.5937*${nx} +variable bx equal 4.5937*6 +variable by equal ${a}*${ny} +variable by equal 4.5937*${ny} +variable by equal 4.5937*6 +variable bz equal ${c}*${nz} +variable bz equal 2.9587*${nz} +variable bz equal 2.9587*11 +# ======================================================================= + +units metal +atom_style charge +dimension 3 +boundary p p p + + +lattice sc 1.0 +Lattice spacing in x,y,z = 1 1 1 +region box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0 +region box_vide prism 0 27.5622 0 ${by} 0 ${bz} 0.0 0.0 0.0 +region box_vide prism 0 27.5622 0 27.5622 0 ${bz} 0.0 0.0 0.0 +region box_vide prism 0 27.5622 0 27.5622 0 32.5457 0.0 0.0 0.0 +create_box 2 box_vide +Created triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid + +#lattice sc 1.0 +#region box_TiO2 block 0 ${bx} 0 ${by} 0 ${bz} + +# titanium atoms +lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 +lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 +lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 +Lattice spacing in x,y,z = 4.5937 4.5937 2.9587 + +create_atoms 2 region box_vide +Created 792 atoms + +# Oxygen atoms +lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 +lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 +lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 +Lattice spacing in x,y,z = 4.5937 4.5937 2.9587 + +create_atoms 1 region box_vide +Created 1584 atoms + + +mass 1 16.00 +group Oxy type 1 +1584 atoms in group Oxy +compute chargeOxy Oxy property/atom q +compute q_Oxy Oxy reduce ave c_chargeOxy + +mass 2 47.867 +group Ti type 2 +792 atoms in group Ti +compute chargeTi Ti property/atom q +compute q_Ti Ti reduce ave c_chargeTi + +velocity all create ${T_depart} 277387 +velocity all create 300 277387 + +pair_style smtbq +pair_coeff * * ffield.smtbq.TiO2 O Ti + +neighbor 0.5 bin +neigh_modify every 20 delay 0 check yes + +timestep ${dt} +timestep 0.0002 + +thermo_style custom step temp press pe ke etotal c_q_Ti c_q_Oxy lx ly lz vol +thermo_modify flush yes +thermo 1 + + +#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z + +fix 3 all nve +run 10 +Neighbor list info ... + 1 neighbor list requests + update every 20 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.6744 + ghost atom cutoff = 12.6744 + binsize = 6.3372 -> bins = 5 5 6 +Memory usage per processor = 4.77264 Mbytes +Step Temp Press PotEng KinEng TotEng q_Ti q_Oxy Lx Ly Lz Volume + 0 300 44365.066 -15815.239 92.097853 -15723.142 2.5521775 -1.2760888 27.5622 27.5622 32.5457 24724.15 + 1 299.90455 44375.373 -15815.21 92.06855 -15723.142 2.552178 -1.276089 27.5622 27.5622 32.5457 24724.15 + 2 299.63739 44392.241 -15815.128 91.986534 -15723.142 2.5521725 -1.2760863 27.5622 27.5622 32.5457 24724.15 + 3 299.19899 44415.606 -15814.994 91.85195 -15723.142 2.5521616 -1.2760808 27.5622 27.5622 32.5457 24724.15 + 4 298.59012 44445.345 -15814.808 91.665031 -15723.143 2.5521454 -1.2760727 27.5622 27.5622 32.5457 24724.15 + 5 297.81185 44481.382 -15814.57 91.426105 -15723.144 2.5521238 -1.2760619 27.5622 27.5622 32.5457 24724.15 + 6 296.86552 44523.683 -15814.28 91.135592 -15723.144 2.5520969 -1.2760484 27.5622 27.5622 32.5457 24724.15 + 7 295.75281 44572.175 -15813.939 90.793996 -15723.145 2.5520648 -1.2760324 27.5622 27.5622 32.5457 24724.15 + 8 294.47564 44626.778 -15813.548 90.401913 -15723.147 2.5520274 -1.2760137 27.5622 27.5622 32.5457 24724.15 + 9 293.03623 44687.401 -15813.108 89.960027 -15723.148 2.5519849 -1.2759925 27.5622 27.5622 32.5457 24724.15 + 10 291.43711 44753.932 -15812.618 89.469107 -15723.149 2.5519374 -1.2759687 27.5622 27.5622 32.5457 24724.15 +Loop time of 570.52 on 1 procs for 10 steps with 2376 atoms + +Performance: 0.000 ns/day, 79238.948 hours/ns, 0.018 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 570.52 | 570.52 | 570.52 | 0.0 |100.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.00 +Output | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.00 +Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 +Other | | 0.0001979 | | | 0.00 + +Nlocal: 2376 ave 2376 max 2376 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 13138 ave 13138 max 13138 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.9705e+06 ave 1.9705e+06 max 1.9705e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1970496 +Ave neighs/atom = 829.333 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 3 +#thermo 15 +fix 1 all box/relax tri 0.0 vmax 0.001 +minimize 1.0e-3 1.0e-5 1000 10000 +WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.6744 + ghost atom cutoff = 12.6744 + binsize = 6.3372 -> bins = 5 5 6 +Memory usage per processor = 6.14764 Mbytes +Step Temp Press PotEng KinEng TotEng q_Ti q_Oxy Lx Ly Lz Volume + 10 291.43711 44753.932 -15812.618 89.469107 -15723.149 2.5519374 -1.2759687 27.5622 27.5622 32.5457 24724.15 + 11 291.43711 39000.467 -15814.109 89.469107 -15724.639 2.5514249 -1.2757124 27.582771 27.582775 32.578246 24785.834 +Loop time of 80.5411 on 1 procs for 1 steps with 2376 atoms + +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -15812.6183471 -15812.6183471 -15814.1085593 + Force two-norm initial, final = 1104.2 951.386 + Force max component initial, final = 759.352 657.815 + Final line search alpha, max atom move = 1.31691e-06 0.000866285 + Iterations, force evaluations = 1 1 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 80.54 | 80.54 | 80.54 | 0.0 |100.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0006053 | | | 0.00 + +Nlocal: 2376 ave 2376 max 2376 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 13138 ave 13138 max 13138 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.96864e+06 ave 1.96864e+06 max 1.96864e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1968636 +Ave neighs/atom = 828.551 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +thermo 1 +fix 3 all nve +run 10 +Neighbor list info ... + 1 neighbor list requests + update every 20 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.6744 + ghost atom cutoff = 12.6744 + binsize = 6.3372 -> bins = 5 5 6 +Memory usage per processor = 5.02264 Mbytes +Step Temp Press PotEng KinEng TotEng q_Ti q_Oxy Lx Ly Lz Volume + 11 291.43711 39000.467 -15814.109 89.469107 -15724.639 2.5514249 -1.2757124 27.582771 27.582775 32.578246 24785.834 + 12 289.69465 39072.309 -15813.575 88.934185 -15724.641 2.551372 -1.275686 27.582771 27.582775 32.578246 24785.834 + 13 287.79928 39149.855 -15812.994 88.352321 -15724.642 2.5513146 -1.2756573 27.582771 27.582775 32.578246 24785.834 + 14 285.75427 39232.968 -15812.368 87.724515 -15724.644 2.5512525 -1.2756262 27.582771 27.582775 32.578246 24785.834 + 15 283.56312 39321.472 -15811.697 87.05185 -15724.645 2.5511856 -1.2755928 27.582771 27.582775 32.578246 24785.834 + 16 281.22962 39415.185 -15810.983 86.335481 -15724.647 2.5511143 -1.2755571 27.582771 27.582775 32.578246 24785.834 + 17 278.75777 39513.921 -15810.226 85.57664 -15724.649 2.5510384 -1.2755192 27.582771 27.582775 32.578246 24785.834 + 18 276.15182 39617.471 -15809.428 84.776632 -15724.651 2.5509583 -1.2754791 27.582771 27.582775 32.578246 24785.834 + 19 273.41625 39725.622 -15808.591 83.936831 -15724.654 2.5508739 -1.275437 27.582771 27.582775 32.578246 24785.834 + 20 270.55575 39838.144 -15807.715 83.058679 -15724.656 2.5507855 -1.2753928 27.582771 27.582775 32.578246 24785.834 + 21 267.57523 39954.804 -15806.802 82.14368 -15724.659 2.5506932 -1.2753466 27.582771 27.582775 32.578246 24785.834 +Loop time of 606.774 on 1 procs for 10 steps with 2376 atoms + +Performance: 0.000 ns/day, 84274.222 hours/ns, 0.016 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 606.77 | 606.77 | 606.77 | 0.0 |100.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.00 +Output | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.00 +Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 +Other | | 0.0001888 | | | 0.00 + +Nlocal: 2376 ave 2376 max 2376 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 13138 ave 13138 max 13138 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.96049e+06 ave 1.96049e+06 max 1.96049e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1960492 +Ave neighs/atom = 825.123 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:23:48