Enter a model name: === Verification check vc-memory-leak start (2022-11-08 16:01:06) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-memory-leak !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model has no memory leaks. This is tested using the Valgrind memory debugging tool (http://valgrind.org) by performing a series of energy and force calculations on a randomly distorted face-centered cubic (FCC) cube base structure for both non-periodic and periodic boundary conditions. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor and Daniel S. Karls ----------------------------------------------------------------------------------------------------- Results for KIM Model : LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Supported species : Ac Ag Al Am Ar As At Au B Ba Be Bh Bi Bk Br C Ca Cd Ce Cf Cl Cm Cn Co Cr Cs Cu Db Ds Dy Er Es Eu F Fe Fl Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Lv Mc Md Mg Mn Mo Mt N Na Nb Nd Ne Nh Ni No Np O Og Os P Pa Pb Pd Pm Po Pr Pt Pu Ra Rb Re Rf Rg Rh Rn Ru S Sb Sc Se Sg Si Sm Sn Sr Ta Tb Tc Te Th Ti Tl Tm Ts U V W Xe Y Yb Zn Zr user01 user02 user03 user04 user05 user06 user07 user08 user09 user10 user11 user12 user13 user14 user15 user16 user17 user18 user19 user20 random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ac (Configuration in file "config-F-Ac.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5986198.650672325 Forces: 1 -6.14585287e+05 -1.76989225e+06 -2.38466901e+06 2 -4.68469557e+03 3.18720321e+05 -3.05911670e+05 3 1.06650576e+06 -9.47998140e+05 3.58892027e+05 4 -5.72702737e+05 2.54842434e+06 1.84814930e+06 5 1.21027110e+04 -3.57403067e+05 -2.31450674e+05 6 9.72017391e+04 6.03727555e+04 -1.77494552e+05 7 -2.66606617e+05 -2.33416884e+06 -2.39885039e+06 8 -8.07042961e+05 -8.39231251e+05 1.85034787e+05 9 -2.69119061e+04 -1.14769692e+05 -1.56605814e+05 10 -5.04309019e+05 2.46882082e+05 -6.24567791e+05 11 -7.19962034e+05 -7.73857053e+05 -1.95549984e+04 12 -2.00781505e+05 5.61153756e+05 -2.68984273e+05 13 -1.23902930e+06 -5.63951625e+05 -2.43813714e+06 14 3.33305399e+05 3.56718459e+05 -1.42848758e+05 15 2.31405943e+06 4.40177456e+05 1.43348910e+06 16 7.18504385e+05 1.55671405e+06 1.00514466e+06 17 -4.64704166e+05 -2.04339216e+05 2.20105882e+05 18 -1.65426473e+03 8.33241380e+06 -7.86613154e+06 19 2.64014665e+05 -8.32993501e+06 7.90871623e+06 20 -2.00900608e+05 1.15707241e+05 1.40647194e+05 21 -6.62810572e+05 -4.35088510e+05 -3.77879892e+04 22 1.24604409e+06 2.39591047e+06 1.85077611e+06 23 1.05150516e+06 -5.37077729e+05 7.68412667e+05 24 -7.06358852e+05 5.30577537e+05 2.60395037e+05 25 -3.42000695e+05 -5.70290510e+05 5.07649458e+05 26 2.34499569e+04 6.02157611e+05 -3.87539830e+05 27 2.15340030e+06 -2.78779616e+06 5.02598158e+05 28 -2.73751393e+06 2.34453568e+06 6.34647145e+03 29 -1.08307995e+06 -1.07674940e+06 -1.50913870e+06 30 5.26916230e+05 6.44270619e+05 -1.92218427e+05 31 1.26167945e+06 -4.80216624e+05 1.00215088e+06 32 8.69498286e+04 1.06802891e+06 1.14338359e+06 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ac (Configuration in file "config-T-Ac.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5986198.650672325 Forces: 1 -6.14585287e+05 -1.76989225e+06 -2.38466901e+06 2 -4.68469557e+03 3.18720321e+05 -3.05911670e+05 3 1.06650576e+06 -9.47998140e+05 3.58892027e+05 4 -5.72702737e+05 2.54842434e+06 1.84814930e+06 5 1.21027110e+04 -3.57403067e+05 -2.31450674e+05 6 9.72017391e+04 6.03727555e+04 -1.77494552e+05 7 -2.66606617e+05 -2.33416884e+06 -2.39885039e+06 8 -8.07042961e+05 -8.39231251e+05 1.85034787e+05 9 -2.69119061e+04 -1.14769692e+05 -1.56605814e+05 10 -5.04309019e+05 2.46882082e+05 -6.24567791e+05 11 -7.19962034e+05 -7.73857053e+05 -1.95549984e+04 12 -2.00781505e+05 5.61153756e+05 -2.68984273e+05 13 -1.23902930e+06 -5.63951625e+05 -2.43813714e+06 14 3.33305399e+05 3.56718459e+05 -1.42848758e+05 15 2.31405943e+06 4.40177456e+05 1.43348910e+06 16 7.18504385e+05 1.55671405e+06 1.00514466e+06 17 -4.64704166e+05 -2.04339216e+05 2.20105882e+05 18 -1.65426473e+03 8.33241380e+06 -7.86613154e+06 19 2.64014665e+05 -8.32993501e+06 7.90871623e+06 20 -2.00900608e+05 1.15707241e+05 1.40647194e+05 21 -6.62810572e+05 -4.35088510e+05 -3.77879892e+04 22 1.24604409e+06 2.39591047e+06 1.85077611e+06 23 1.05150516e+06 -5.37077729e+05 7.68412667e+05 24 -7.06358852e+05 5.30577537e+05 2.60395037e+05 25 -3.42000695e+05 -5.70290510e+05 5.07649458e+05 26 2.34499569e+04 6.02157611e+05 -3.87539830e+05 27 2.15340030e+06 -2.78779616e+06 5.02598158e+05 28 -2.73751393e+06 2.34453568e+06 6.34647145e+03 29 -1.08307995e+06 -1.07674940e+06 -1.50913870e+06 30 5.26916230e+05 6.44270619e+05 -1.92218427e+05 31 1.26167945e+06 -4.80216624e+05 1.00215088e+06 32 8.69498286e+04 1.06802891e+06 1.14338359e+06 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ag (Configuration in file "config-F-Ag.xyz") ----------------------------------------------------------------------------------------------------- Energy = 14774.255829360649 Forces: 1 -4.50361811e+02 -1.37213368e+03 -1.67844487e+03 2 1.35957913e+01 6.36505801e+02 -3.00267547e+02 3 3.59533434e+02 -3.89796292e+02 2.65582284e+02 4 -8.40837307e+02 -1.64550758e+01 3.11510347e+03 5 2.04047151e+03 -2.72961349e+03 -1.97908891e+01 6 3.99722630e+03 -1.28367801e+03 -1.95492991e+03 7 1.26438386e+02 -2.38700263e+03 1.88850459e+03 8 -1.97314769e+03 -6.84897346e+03 -4.44049129e+03 9 -1.96543175e+03 3.03391964e+03 -2.14692944e+03 10 -1.21928561e+02 2.17373223e+02 -3.88659325e+02 11 1.17002797e+03 -2.22112476e+03 -3.04590955e+03 12 -1.75961775e+03 4.10049899e+03 -4.83935294e+03 13 -3.51322931e+03 3.54360359e+03 -1.99082707e+03 14 8.65670410e+01 9.70118177e+01 -9.47933331e+01 15 5.07605530e+03 1.03939231e+01 -1.78628391e+03 16 -7.22944901e+02 8.18690568e+03 -6.70904164e+03 17 -1.34252001e+03 -6.00682544e+02 -1.03941005e+03 18 -2.89530579e+03 2.90644025e+03 -8.00947370e+02 19 -1.78479176e+03 -2.14414795e+03 3.12510761e+03 20 -4.50933829e+02 3.35359919e+02 8.37141939e+02 21 4.31649099e+03 -4.75353797e+03 -4.49399612e+03 22 6.00240894e+03 -1.04240063e+03 -4.84954519e+03 23 2.21392235e+02 -2.08345515e+02 1.17860586e+02 24 -4.41080964e+03 1.63872256e+03 7.58037468e+03 25 -1.56439834e+03 -4.07442478e+03 4.89119394e+03 26 -4.40728844e+03 3.35846429e+03 -2.56129090e+03 27 -8.53455967e+00 -1.37432177e+03 2.24343109e+03 28 -4.82660597e+02 7.03316408e+02 6.81394773e+02 29 -6.06991634e+02 -1.82618149e+03 1.14486705e+04 30 9.21118772e+02 9.37402029e+02 9.61453719e+02 31 1.08671838e+03 1.68545649e+03 2.20546890e+03 32 3.88368865e+03 1.88144544e+03 3.77962327e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ag (Configuration in file "config-T-Ag.xyz") ----------------------------------------------------------------------------------------------------- Energy = 14774.255829360649 Forces: 1 -4.50361811e+02 -1.37213368e+03 -1.67844487e+03 2 1.35957913e+01 6.36505801e+02 -3.00267547e+02 3 3.59533434e+02 -3.89796292e+02 2.65582284e+02 4 -8.40837307e+02 -1.64550758e+01 3.11510347e+03 5 2.04047151e+03 -2.72961349e+03 -1.97908891e+01 6 3.99722630e+03 -1.28367801e+03 -1.95492991e+03 7 1.26438386e+02 -2.38700263e+03 1.88850459e+03 8 -1.97314769e+03 -6.84897346e+03 -4.44049129e+03 9 -1.96543175e+03 3.03391964e+03 -2.14692944e+03 10 -1.21928561e+02 2.17373223e+02 -3.88659325e+02 11 1.17002797e+03 -2.22112476e+03 -3.04590955e+03 12 -1.75961775e+03 4.10049899e+03 -4.83935294e+03 13 -3.51322931e+03 3.54360359e+03 -1.99082707e+03 14 8.65670410e+01 9.70118177e+01 -9.47933331e+01 15 5.07605530e+03 1.03939231e+01 -1.78628391e+03 16 -7.22944901e+02 8.18690568e+03 -6.70904164e+03 17 -1.34252001e+03 -6.00682544e+02 -1.03941005e+03 18 -2.89530579e+03 2.90644025e+03 -8.00947370e+02 19 -1.78479176e+03 -2.14414795e+03 3.12510761e+03 20 -4.50933829e+02 3.35359919e+02 8.37141939e+02 21 4.31649099e+03 -4.75353797e+03 -4.49399612e+03 22 6.00240894e+03 -1.04240063e+03 -4.84954519e+03 23 2.21392235e+02 -2.08345515e+02 1.17860586e+02 24 -4.41080964e+03 1.63872256e+03 7.58037468e+03 25 -1.56439834e+03 -4.07442478e+03 4.89119394e+03 26 -4.40728844e+03 3.35846429e+03 -2.56129090e+03 27 -8.53455967e+00 -1.37432177e+03 2.24343109e+03 28 -4.82660597e+02 7.03316408e+02 6.81394773e+02 29 -6.06991634e+02 -1.82618149e+03 1.14486705e+04 30 9.21118772e+02 9.37402029e+02 9.61453719e+02 31 1.08671838e+03 1.68545649e+03 2.20546890e+03 32 3.88368865e+03 1.88144544e+03 3.77962327e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Al (Configuration in file "config-F-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2573.03322549306 Forces: 1 -2.93756801e+00 -4.09365928e+02 -4.61744498e+02 2 5.97658652e+01 -1.99313780e+02 -3.41400104e+02 3 -7.36171955e+02 -3.46428093e+02 -3.31773809e+02 4 -1.74931988e+02 3.68731656e+02 3.31744361e+02 5 -3.46265243e+02 -1.10751693e+03 -1.03705070e+03 6 2.34539467e+02 -2.05488192e+02 -1.09000905e+02 7 8.43169651e+02 -1.68779734e+02 3.52246956e+02 8 3.93020585e+01 1.26926136e+03 7.03229294e+02 9 -5.17333595e+02 1.72825765e+02 -5.77078644e+01 10 1.11946895e+02 1.20512408e+02 -7.52144869e+01 11 6.59897885e+02 -8.39268133e+02 -2.22045231e+03 12 -4.76350794e+02 4.86280239e+02 -2.23483880e+02 13 -6.61330357e+02 -3.57399799e+02 -2.06256613e+02 14 7.82065319e+02 7.66684000e+02 -2.90980346e+02 15 1.76999813e+02 -4.88914411e+02 -2.92622913e+02 16 -3.26751340e+02 1.98919325e+02 2.37897266e+02 17 -8.02782756e+01 -2.64531626e+01 -5.10546347e+01 18 -9.81929791e+02 -1.08357751e+03 5.64671309e+02 19 -1.92876179e+01 -3.57317138e+01 1.59780461e+02 20 -1.72185338e+01 1.21863237e+01 3.77734764e+01 21 6.45957098e+02 -2.12009946e+02 5.10826658e+02 22 1.03164205e+03 2.27779641e+03 -3.50944806e+03 23 5.35642086e+02 -3.42005199e+03 3.24941992e+03 24 -1.19586524e+03 6.43359251e+02 1.11038098e+03 25 -1.13096931e+03 -1.64973069e+02 7.05846889e+02 26 5.58572865e+02 1.18125094e+03 1.30537933e+03 27 2.28920722e+02 -2.58595832e+02 1.25960681e+02 28 -2.72505034e+02 3.05886631e+02 -7.12888596e+00 29 8.62728468e+02 1.18219175e+03 -6.39264235e+02 30 8.76048909e+01 9.08692100e+02 -4.06315612e+02 31 1.02646603e+02 -6.69894524e+02 8.05286989e+02 32 -2.12750928e+01 9.91845959e+01 6.04552907e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2573.03322549306 Forces: 1 -2.93756801e+00 -4.09365928e+02 -4.61744498e+02 2 5.97658652e+01 -1.99313780e+02 -3.41400104e+02 3 -7.36171955e+02 -3.46428093e+02 -3.31773809e+02 4 -1.74931988e+02 3.68731656e+02 3.31744361e+02 5 -3.46265243e+02 -1.10751693e+03 -1.03705070e+03 6 2.34539467e+02 -2.05488192e+02 -1.09000905e+02 7 8.43169651e+02 -1.68779734e+02 3.52246956e+02 8 3.93020585e+01 1.26926136e+03 7.03229294e+02 9 -5.17333595e+02 1.72825765e+02 -5.77078644e+01 10 1.11946895e+02 1.20512408e+02 -7.52144869e+01 11 6.59897885e+02 -8.39268133e+02 -2.22045231e+03 12 -4.76350794e+02 4.86280239e+02 -2.23483880e+02 13 -6.61330357e+02 -3.57399799e+02 -2.06256613e+02 14 7.82065319e+02 7.66684000e+02 -2.90980346e+02 15 1.76999813e+02 -4.88914411e+02 -2.92622913e+02 16 -3.26751340e+02 1.98919325e+02 2.37897266e+02 17 -8.02782756e+01 -2.64531626e+01 -5.10546347e+01 18 -9.81929791e+02 -1.08357751e+03 5.64671309e+02 19 -1.92876179e+01 -3.57317138e+01 1.59780461e+02 20 -1.72185338e+01 1.21863237e+01 3.77734764e+01 21 6.45957098e+02 -2.12009946e+02 5.10826658e+02 22 1.03164205e+03 2.27779641e+03 -3.50944806e+03 23 5.35642086e+02 -3.42005199e+03 3.24941992e+03 24 -1.19586524e+03 6.43359251e+02 1.11038098e+03 25 -1.13096931e+03 -1.64973069e+02 7.05846889e+02 26 5.58572865e+02 1.18125094e+03 1.30537933e+03 27 2.28920722e+02 -2.58595832e+02 1.25960681e+02 28 -2.72505034e+02 3.05886631e+02 -7.12888596e+00 29 8.62728468e+02 1.18219175e+03 -6.39264235e+02 30 8.76048909e+01 9.08692100e+02 -4.06315612e+02 31 1.02646603e+02 -6.69894524e+02 8.05286989e+02 32 -2.12750928e+01 9.91845959e+01 6.04552907e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Am (Configuration in file "config-F-Am.xyz") ----------------------------------------------------------------------------------------------------- Energy = 53400.30394509138 Forces: 1 -3.40567782e+03 -3.52688964e+03 -7.53642918e+03 2 -6.63676675e+03 -5.17172922e+03 -2.14134412e+03 3 2.13235491e+04 -1.15838065e+04 -2.12931274e+04 4 -1.30188850e+04 1.47650042e+04 -6.17075429e+03 5 -4.40029539e+03 -1.11620946e+04 1.59588507e+02 6 8.08434443e+03 6.66779033e+03 -2.85244964e+03 7 3.56744050e+03 -2.19276701e+03 -1.28768345e+03 8 4.46554093e+03 1.16995107e+03 -7.38886792e+03 9 -7.32409307e+02 -3.24066305e+02 -1.81947970e+03 10 -2.06896857e+03 3.17064644e+03 -2.29884190e+03 11 -6.02869415e+03 1.55029463e+03 -4.09191642e+03 12 -4.10850598e+03 1.13080994e+04 -8.47465916e+03 13 5.05309792e+03 7.93836953e+03 -3.66315058e+03 14 5.79377387e+02 2.00470148e+02 -5.16040037e+02 15 3.14721889e+03 2.49536368e+03 -3.23350010e+03 16 7.88758356e+02 2.55555486e+03 -2.43527973e+03 17 -2.54775904e+04 -1.78181295e+04 2.25189853e+04 18 7.48486498e+03 1.36935878e+04 4.61656580e+03 19 3.80199101e+02 -3.66100897e+03 3.53433021e+03 20 -6.58446878e+03 -2.57221769e+03 2.65594535e+03 21 6.53491846e+03 -1.15899264e+04 8.37822487e+03 22 1.21170191e+04 -8.01244683e+03 -1.15393568e+04 23 1.57935291e+03 -4.66123953e+03 2.21513800e+03 24 -1.80514751e+04 -1.77177384e+04 1.20863293e+04 25 -3.70607342e+03 -9.36900729e+03 8.09798372e+03 26 1.10361117e+04 4.03539500e+03 -8.13185869e+03 27 -1.73469458e+03 7.99249944e+03 3.95642866e+03 28 -1.10423178e+04 8.82703191e+02 1.01955322e+04 29 -4.08483826e+03 2.76424970e+03 -2.95568879e+02 30 1.34345591e+04 6.57948114e+03 -9.29082759e+03 31 2.08303265e+04 2.12292691e+04 1.18237695e+04 32 -9.32501796e+03 3.64338219e+02 1.42223142e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Am (Configuration in file "config-T-Am.xyz") ----------------------------------------------------------------------------------------------------- Energy = 53400.30394509138 Forces: 1 -3.40567782e+03 -3.52688964e+03 -7.53642918e+03 2 -6.63676675e+03 -5.17172922e+03 -2.14134412e+03 3 2.13235491e+04 -1.15838065e+04 -2.12931274e+04 4 -1.30188850e+04 1.47650042e+04 -6.17075429e+03 5 -4.40029539e+03 -1.11620946e+04 1.59588507e+02 6 8.08434443e+03 6.66779033e+03 -2.85244964e+03 7 3.56744050e+03 -2.19276701e+03 -1.28768345e+03 8 4.46554093e+03 1.16995107e+03 -7.38886792e+03 9 -7.32409307e+02 -3.24066305e+02 -1.81947970e+03 10 -2.06896857e+03 3.17064644e+03 -2.29884190e+03 11 -6.02869415e+03 1.55029463e+03 -4.09191642e+03 12 -4.10850598e+03 1.13080994e+04 -8.47465916e+03 13 5.05309792e+03 7.93836953e+03 -3.66315058e+03 14 5.79377387e+02 2.00470148e+02 -5.16040037e+02 15 3.14721889e+03 2.49536368e+03 -3.23350010e+03 16 7.88758356e+02 2.55555486e+03 -2.43527973e+03 17 -2.54775904e+04 -1.78181295e+04 2.25189853e+04 18 7.48486498e+03 1.36935878e+04 4.61656580e+03 19 3.80199101e+02 -3.66100897e+03 3.53433021e+03 20 -6.58446878e+03 -2.57221769e+03 2.65594535e+03 21 6.53491846e+03 -1.15899264e+04 8.37822487e+03 22 1.21170191e+04 -8.01244683e+03 -1.15393568e+04 23 1.57935291e+03 -4.66123953e+03 2.21513800e+03 24 -1.80514751e+04 -1.77177384e+04 1.20863293e+04 25 -3.70607342e+03 -9.36900729e+03 8.09798372e+03 26 1.10361117e+04 4.03539500e+03 -8.13185869e+03 27 -1.73469458e+03 7.99249944e+03 3.95642866e+03 28 -1.10423178e+04 8.82703191e+02 1.01955322e+04 29 -4.08483826e+03 2.76424970e+03 -2.95568879e+02 30 1.34345591e+04 6.57948114e+03 -9.29082759e+03 31 2.08303265e+04 2.12292691e+04 1.18237695e+04 32 -9.32501796e+03 3.64338219e+02 1.42223142e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ar (Configuration in file "config-F-Ar.xyz") ----------------------------------------------------------------------------------------------------- Energy = 0.5485562757334369 Forces: 1 2.09361761e-02 1.29252531e-02 2.17352566e-02 2 -6.02778476e-02 -9.60409605e-01 -4.80855114e-01 3 -6.48269925e-01 -2.80653311e-01 -7.30024991e-01 4 2.96485447e-02 1.27365666e-01 -7.12296945e-02 5 -1.69008372e-01 -7.18365210e-02 -9.63736288e-02 6 8.97028266e-01 1.84772209e+00 -3.27375053e+00 7 -2.90915312e-01 -2.00485458e+00 3.28367320e+00 8 6.63416344e-01 6.32844260e-01 -1.08030847e+00 9 -4.50633583e-01 -1.31968356e+00 -1.08629541e+00 10 4.32030746e-01 4.53389364e-01 -3.35952034e-01 11 -7.29754124e-02 4.99421550e-01 7.33264713e-01 12 -2.70797682e-01 1.03494827e+00 1.29116584e+00 13 -1.56843980e-01 -3.39154825e-01 -2.40325262e-01 14 2.63115527e-01 9.18932700e-01 -1.04786457e+00 15 7.24964351e-01 -1.25875861e+00 1.02024488e+00 16 -4.38915667e-01 8.05523750e-01 2.81483023e-01 17 -1.46759472e-02 -7.91576816e-02 9.26483441e-02 18 -1.22133258e+00 2.05397529e-01 1.00307978e+00 19 8.65868142e-01 -1.08644073e+00 1.89919381e-02 20 -8.33624498e-01 1.12057363e+00 -3.88824128e-02 21 6.64404097e-01 -2.30299931e-01 8.07430864e-01 22 4.34039614e-01 -3.34329909e-01 -4.51103048e-01 23 4.44721943e-02 -2.45074858e-01 1.69576285e-01 24 3.21828185e-01 -7.86079994e-01 2.83745580e-01 25 4.11442419e-02 -4.62750642e-02 2.81035216e-02 26 -2.71186469e-02 -3.84271547e-02 -4.63642385e-02 27 -9.86757108e-01 7.11217826e-01 2.60225068e-01 28 3.03179807e-02 -2.51518609e-02 -2.89342538e-02 29 -2.55638839e-01 3.73372828e-01 -8.97448127e-01 30 -1.44430506e-02 -3.79231200e-02 2.85992901e-02 31 4.10071185e-01 3.74151554e-01 5.60101745e-01 32 6.89428558e-02 2.67250428e-02 2.16424582e-02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ar (Configuration in file "config-T-Ar.xyz") ----------------------------------------------------------------------------------------------------- Energy = 0.5485562757334369 Forces: 1 2.09361761e-02 1.29252531e-02 2.17352566e-02 2 -6.02778476e-02 -9.60409605e-01 -4.80855114e-01 3 -6.48269925e-01 -2.80653311e-01 -7.30024991e-01 4 2.96485447e-02 1.27365666e-01 -7.12296945e-02 5 -1.69008372e-01 -7.18365210e-02 -9.63736288e-02 6 8.97028266e-01 1.84772209e+00 -3.27375053e+00 7 -2.90915312e-01 -2.00485458e+00 3.28367320e+00 8 6.63416344e-01 6.32844260e-01 -1.08030847e+00 9 -4.50633583e-01 -1.31968356e+00 -1.08629541e+00 10 4.32030746e-01 4.53389364e-01 -3.35952034e-01 11 -7.29754124e-02 4.99421550e-01 7.33264713e-01 12 -2.70797682e-01 1.03494827e+00 1.29116584e+00 13 -1.56843980e-01 -3.39154825e-01 -2.40325262e-01 14 2.63115527e-01 9.18932700e-01 -1.04786457e+00 15 7.24964351e-01 -1.25875861e+00 1.02024488e+00 16 -4.38915667e-01 8.05523750e-01 2.81483023e-01 17 -1.46759472e-02 -7.91576816e-02 9.26483441e-02 18 -1.22133258e+00 2.05397529e-01 1.00307978e+00 19 8.65868142e-01 -1.08644073e+00 1.89919381e-02 20 -8.33624498e-01 1.12057363e+00 -3.88824128e-02 21 6.64404097e-01 -2.30299931e-01 8.07430864e-01 22 4.34039614e-01 -3.34329909e-01 -4.51103048e-01 23 4.44721943e-02 -2.45074858e-01 1.69576285e-01 24 3.21828185e-01 -7.86079994e-01 2.83745580e-01 25 4.11442419e-02 -4.62750642e-02 2.81035216e-02 26 -2.71186469e-02 -3.84271547e-02 -4.63642385e-02 27 -9.86757108e-01 7.11217826e-01 2.60225068e-01 28 3.03179807e-02 -2.51518609e-02 -2.89342538e-02 29 -2.55638839e-01 3.73372828e-01 -8.97448127e-01 30 -1.44430506e-02 -3.79231200e-02 2.85992901e-02 31 4.10071185e-01 3.74151554e-01 5.60101745e-01 32 6.89428558e-02 2.67250428e-02 2.16424582e-02 MONOATOMIC STRUCTURE (pbc=False)-- Species = As (Configuration in file "config-F-As.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6254.126193933336 Forces: 1 -2.23200424e+00 -1.86149512e+01 -2.27141529e+01 2 -2.36627452e+03 -6.62043241e+03 -6.74922621e+03 3 1.87019272e+03 -9.50773241e+02 -1.72773854e+03 4 -1.19177020e+02 -8.62034384e+01 2.01425202e+01 5 5.22374426e+01 -4.09931133e+02 -2.95389650e+02 6 -1.46773258e+01 8.04794827e+02 -7.18763242e+02 7 5.97334264e+01 -8.23448699e+02 7.09309780e+02 8 1.72308690e+03 -1.51835121e+03 1.11298129e+03 9 -9.29510759e+02 -3.46949001e+02 -2.15052572e+02 10 3.01742936e+02 1.32422192e+03 -3.58394639e+02 11 -3.24426554e+03 6.18486155e+03 8.96098182e+03 12 -2.66168255e+02 1.50253527e+02 3.15726046e+01 13 4.52493600e+03 1.24887010e+03 -2.92899565e+03 14 2.56474047e+02 2.26493730e+00 -3.24342333e+02 15 1.28782194e+03 1.76736368e+02 -1.47541375e+03 16 -2.15423812e+03 -1.46453741e+01 -1.68607655e+03 17 -1.20288510e+04 -1.47674992e+04 3.33097115e+02 18 1.05847978e+04 1.49385625e+04 1.24089736e+03 19 -2.26251947e+01 -8.73564366e+00 3.02511580e+01 20 -1.32165423e+02 3.70565380e+01 2.45524416e+02 21 -6.16271526e+02 -2.05695429e+02 -6.26166047e+02 22 3.78450248e+02 2.22784649e+02 -4.24278199e+02 23 2.73024055e+03 -3.09100195e+03 4.54471398e+02 24 -2.28009303e+03 2.55885378e+03 7.26470613e+02 25 -3.81608846e+02 6.98155491e+02 3.56678405e+01 26 1.99203921e+02 -2.87599598e+01 1.38235479e+02 27 -2.67966516e+02 -1.81324451e+01 2.38361108e+01 28 -1.26296199e+02 2.55349452e+01 1.39053103e+02 29 -1.25160839e+03 -3.30662644e+01 1.22404387e+03 30 1.94537680e+03 1.92892776e+02 1.92739243e+03 31 1.35086057e+03 -8.66796004e+02 1.85164294e+02 32 -1.06112563e+03 1.24319243e+03 1.34583349e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = As (Configuration in file "config-T-As.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6254.126193933336 Forces: 1 -2.23200424e+00 -1.86149512e+01 -2.27141529e+01 2 -2.36627452e+03 -6.62043241e+03 -6.74922621e+03 3 1.87019272e+03 -9.50773241e+02 -1.72773854e+03 4 -1.19177020e+02 -8.62034384e+01 2.01425202e+01 5 5.22374426e+01 -4.09931133e+02 -2.95389650e+02 6 -1.46773258e+01 8.04794827e+02 -7.18763242e+02 7 5.97334264e+01 -8.23448699e+02 7.09309780e+02 8 1.72308690e+03 -1.51835121e+03 1.11298129e+03 9 -9.29510759e+02 -3.46949001e+02 -2.15052572e+02 10 3.01742936e+02 1.32422192e+03 -3.58394639e+02 11 -3.24426554e+03 6.18486155e+03 8.96098182e+03 12 -2.66168255e+02 1.50253527e+02 3.15726046e+01 13 4.52493600e+03 1.24887010e+03 -2.92899565e+03 14 2.56474047e+02 2.26493730e+00 -3.24342333e+02 15 1.28782194e+03 1.76736368e+02 -1.47541375e+03 16 -2.15423812e+03 -1.46453741e+01 -1.68607655e+03 17 -1.20288510e+04 -1.47674992e+04 3.33097115e+02 18 1.05847978e+04 1.49385625e+04 1.24089736e+03 19 -2.26251947e+01 -8.73564366e+00 3.02511580e+01 20 -1.32165423e+02 3.70565380e+01 2.45524416e+02 21 -6.16271526e+02 -2.05695429e+02 -6.26166047e+02 22 3.78450248e+02 2.22784649e+02 -4.24278199e+02 23 2.73024055e+03 -3.09100195e+03 4.54471398e+02 24 -2.28009303e+03 2.55885378e+03 7.26470613e+02 25 -3.81608846e+02 6.98155491e+02 3.56678405e+01 26 1.99203921e+02 -2.87599598e+01 1.38235479e+02 27 -2.67966516e+02 -1.81324451e+01 2.38361108e+01 28 -1.26296199e+02 2.55349452e+01 1.39053103e+02 29 -1.25160839e+03 -3.30662644e+01 1.22404387e+03 30 1.94537680e+03 1.92892776e+02 1.92739243e+03 31 1.35086057e+03 -8.66796004e+02 1.85164294e+02 32 -1.06112563e+03 1.24319243e+03 1.34583349e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = At (Configuration in file "config-F-At.xyz") ----------------------------------------------------------------------------------------------------- Energy = 41717.32682815914 Forces: 1 -1.44046420e+02 -1.47441099e+03 -9.86295233e+02 2 -6.39680752e+03 -3.64952488e+02 -1.17305161e+03 3 -1.29388214e+04 -1.39762406e+04 -4.52533266e+02 4 -5.04464686e+02 4.90990245e+02 1.58787636e+03 5 6.08860684e+03 -4.30927386e+03 -4.77074461e+03 6 1.20849955e+03 -3.23309872e+03 -3.17941934e+03 7 3.15270926e+03 -1.84666521e+03 -2.77813381e+03 8 -9.68664559e+02 4.30044820e+04 -2.86416399e+04 9 -4.77201641e+03 -8.75588856e+03 -4.61205395e+03 10 8.20905840e+03 8.20704619e+03 -1.19746295e+03 11 3.00535556e+03 -7.77948274e+03 -1.10006449e+04 12 -4.01997433e+03 1.95121014e+03 4.54169538e+03 13 2.85940144e+03 5.00463862e+03 -6.30712469e+02 14 2.94753048e+03 1.49071623e+04 -1.50739224e+04 15 1.48332818e+03 -1.60625359e+04 1.61810233e+04 16 -8.64644717e+03 3.62118873e+03 -3.90196640e+03 17 -1.63446640e+04 -1.60550920e+04 -9.29723492e+03 18 1.75049371e+04 1.72888214e+04 -4.73979461e+03 19 3.35809169e+03 -7.24759250e+03 9.57337874e+03 20 -9.60733691e+03 -3.37681763e+03 1.20447840e+04 21 4.38027373e+03 -3.26816012e+04 3.64054067e+04 22 5.02690505e+03 3.90570127e+03 9.37901236e+02 23 2.23572794e+02 -2.86857960e+02 1.21540978e+02 24 -4.74198123e+02 -4.73782579e+02 4.70365375e+02 25 -1.35973236e+04 -3.73745070e+03 -2.03696341e+04 26 7.82169284e+01 1.23516367e+04 4.73486490e+03 27 1.46850801e+04 7.04022466e+03 1.99877346e+04 28 -2.45482665e+03 2.48728084e+03 1.58752048e+02 29 -1.67979336e+03 -1.98614961e+04 -2.31375551e+04 30 5.77867378e+03 2.40242899e+03 4.38339488e+03 31 9.79719299e+03 -5.37717273e+03 1.89943968e+03 32 -7.23804874e+03 2.42376005e+04 2.29146414e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = At (Configuration in file "config-T-At.xyz") ----------------------------------------------------------------------------------------------------- Energy = 41717.32682815914 Forces: 1 -1.44046420e+02 -1.47441099e+03 -9.86295233e+02 2 -6.39680752e+03 -3.64952488e+02 -1.17305161e+03 3 -1.29388214e+04 -1.39762406e+04 -4.52533266e+02 4 -5.04464686e+02 4.90990245e+02 1.58787636e+03 5 6.08860684e+03 -4.30927386e+03 -4.77074461e+03 6 1.20849955e+03 -3.23309872e+03 -3.17941934e+03 7 3.15270926e+03 -1.84666521e+03 -2.77813381e+03 8 -9.68664559e+02 4.30044820e+04 -2.86416399e+04 9 -4.77201641e+03 -8.75588856e+03 -4.61205395e+03 10 8.20905840e+03 8.20704619e+03 -1.19746295e+03 11 3.00535556e+03 -7.77948274e+03 -1.10006449e+04 12 -4.01997433e+03 1.95121014e+03 4.54169538e+03 13 2.85940144e+03 5.00463862e+03 -6.30712469e+02 14 2.94753048e+03 1.49071623e+04 -1.50739224e+04 15 1.48332818e+03 -1.60625359e+04 1.61810233e+04 16 -8.64644717e+03 3.62118873e+03 -3.90196640e+03 17 -1.63446640e+04 -1.60550920e+04 -9.29723492e+03 18 1.75049371e+04 1.72888214e+04 -4.73979461e+03 19 3.35809169e+03 -7.24759250e+03 9.57337874e+03 20 -9.60733691e+03 -3.37681763e+03 1.20447840e+04 21 4.38027373e+03 -3.26816012e+04 3.64054067e+04 22 5.02690505e+03 3.90570127e+03 9.37901236e+02 23 2.23572794e+02 -2.86857960e+02 1.21540978e+02 24 -4.74198123e+02 -4.73782579e+02 4.70365375e+02 25 -1.35973236e+04 -3.73745070e+03 -2.03696341e+04 26 7.82169284e+01 1.23516367e+04 4.73486490e+03 27 1.46850801e+04 7.04022466e+03 1.99877346e+04 28 -2.45482665e+03 2.48728084e+03 1.58752048e+02 29 -1.67979336e+03 -1.98614961e+04 -2.31375551e+04 30 5.77867378e+03 2.40242899e+03 4.38339488e+03 31 9.79719299e+03 -5.37717273e+03 1.89943968e+03 32 -7.23804874e+03 2.42376005e+04 2.29146414e+04 ERROR: Unable to perform verification check. Message = === Verification check vc-memory-leak end (2022-11-08 16:01:09) ===