Enter a model name: === Verification check vc-memory-leak start (2022-08-05 17:06:09) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_DawLawsonBauschlicher_2011_HfB__MO_328263916986_000 Supported species : B Hf random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = B (Configuration in file "config-F-B.xyz") ----------------------------------------------------------------------------------------------------- Energy = -144.5544129925315 Forces: 1 4.33953796e+00 2.57790654e+00 1.59909033e+00 2 -2.81720436e+00 1.70522190e+00 4.03605862e+00 3 -2.36422388e+00 3.44204282e+00 -2.54437480e+00 4 4.97917957e+00 2.98964621e-01 2.64072012e-01 5 1.28905341e+00 3.12460747e+00 2.82804159e+00 6 -3.89511304e+00 -6.89787331e-01 4.21662725e+00 7 -2.07434648e+00 -4.93189767e+00 -9.50811386e+00 8 -2.16046828e-01 -3.68232303e+00 -3.66001282e+00 9 1.99209082e+00 -2.19141800e+00 3.13266433e+00 10 -1.62784476e+00 -2.50333744e+00 3.20964762e+00 11 -1.43812668e+00 -1.67364321e+00 -1.14157065e+00 12 3.14910339e+00 -1.83548497e+00 -1.86167364e+00 13 -2.98462158e+00 -9.44437003e-01 -3.69078485e+00 14 -4.68320027e+00 -2.69254222e+00 3.63484590e+00 15 2.87641737e+00 4.50397949e+00 1.28623867e+00 16 4.37135235e+00 1.16144503e+00 -7.63280085e-01 17 1.53025797e+00 1.80938919e+00 1.13303739e+00 18 -8.56027454e-01 1.33638335e+00 7.31770347e-01 19 1.05589821e+00 3.07470038e+00 -2.35904343e+00 20 3.28213694e+00 5.19449000e-02 -2.52714006e+00 21 -1.60041601e+00 2.90618562e+00 3.71178361e+00 22 2.93754567e+00 5.95574869e-01 8.50353786e+00 23 -5.38753804e+00 3.28179230e+00 -2.75977419e+00 24 3.22784568e+00 -3.24257883e+00 -3.79254098e+00 25 8.44898597e-01 1.74523342e-01 2.06004256e+00 26 -8.88656568e-01 -2.26463092e+00 5.04339652e-01 27 9.95894162e-02 -2.59806211e+00 -2.10648807e+00 28 1.27544610e+00 -8.48305615e-01 -2.85733796e+00 29 -5.51392307e-01 2.81815813e+00 6.23871121e-01 30 -3.47329285e+00 -2.34027438e+00 -5.59842071e-01 31 -1.23759264e+00 8.08939542e-01 7.68087460e-01 32 -1.15470971e+00 -1.23303677e+00 -2.11177887e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = B (Configuration in file "config-T-B.xyz") ----------------------------------------------------------------------------------------------------- Energy = -144.5544129925315 Forces: 1 4.33953796e+00 2.57790654e+00 1.59909033e+00 2 -2.81720436e+00 1.70522190e+00 4.03605862e+00 3 -2.36422388e+00 3.44204282e+00 -2.54437480e+00 4 4.97917957e+00 2.98964621e-01 2.64072012e-01 5 1.28905341e+00 3.12460747e+00 2.82804159e+00 6 -3.89511304e+00 -6.89787331e-01 4.21662725e+00 7 -2.07434648e+00 -4.93189767e+00 -9.50811386e+00 8 -2.16046828e-01 -3.68232303e+00 -3.66001282e+00 9 1.99209082e+00 -2.19141800e+00 3.13266433e+00 10 -1.62784476e+00 -2.50333744e+00 3.20964762e+00 11 -1.43812668e+00 -1.67364321e+00 -1.14157065e+00 12 3.14910339e+00 -1.83548497e+00 -1.86167364e+00 13 -2.98462158e+00 -9.44437003e-01 -3.69078485e+00 14 -4.68320027e+00 -2.69254222e+00 3.63484590e+00 15 2.87641737e+00 4.50397949e+00 1.28623867e+00 16 4.37135235e+00 1.16144503e+00 -7.63280085e-01 17 1.53025797e+00 1.80938919e+00 1.13303739e+00 18 -8.56027454e-01 1.33638335e+00 7.31770347e-01 19 1.05589821e+00 3.07470038e+00 -2.35904343e+00 20 3.28213694e+00 5.19449000e-02 -2.52714006e+00 21 -1.60041601e+00 2.90618562e+00 3.71178361e+00 22 2.93754567e+00 5.95574869e-01 8.50353786e+00 23 -5.38753804e+00 3.28179230e+00 -2.75977419e+00 24 3.22784568e+00 -3.24257883e+00 -3.79254098e+00 25 8.44898597e-01 1.74523342e-01 2.06004256e+00 26 -8.88656568e-01 -2.26463092e+00 5.04339652e-01 27 9.95894162e-02 -2.59806211e+00 -2.10648807e+00 28 1.27544610e+00 -8.48305615e-01 -2.85733796e+00 29 -5.51392307e-01 2.81815813e+00 6.23871121e-01 30 -3.47329285e+00 -2.34027438e+00 -5.59842071e-01 31 -1.23759264e+00 8.08939542e-01 7.68087460e-01 32 -1.15470971e+00 -1.23303677e+00 -2.11177887e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Hf (Configuration in file "config-F-Hf.xyz") ----------------------------------------------------------------------------------------------------- Energy = 655.4923066877586 Forces: 1 -1.24783388e+01 -3.96846474e+00 -1.00244388e+01 2 -8.16586490e+01 1.33660286e+01 -9.88219943e+01 3 -1.00023619e+02 -8.06048447e+01 3.86974198e+01 4 -2.64134277e+01 5.15059252e+00 -3.86047135e+01 5 5.39888868e+01 -9.60846525e+01 -1.30264747e+02 6 8.08961527e+01 -4.53054829e+01 -6.15700307e+01 7 6.97193834e+01 -4.07674465e+01 7.06388959e+00 8 2.86825077e+01 5.97563061e+01 7.93358546e+01 9 -3.56051845e+01 -4.25436069e+01 -4.83832921e+01 10 2.33114444e+01 3.24112619e+01 -3.97405298e+01 11 -3.43758832e+01 2.53271142e+01 2.78881890e+01 12 -3.51992641e+01 5.01437007e+01 3.61489177e+01 13 -4.88346961e+01 6.27649296e+01 -1.00336583e+02 14 2.15596313e+01 3.67518145e+01 -1.85696592e+01 15 8.73040230e+01 2.67596855e+01 9.00991126e+01 16 1.91816575e+01 4.17322656e+01 -2.22868817e+01 17 -2.56295754e+01 -4.56962496e+01 9.75228173e+00 18 -4.59767104e+01 -2.69310431e+01 -4.24706459e+00 19 -1.61251503e+01 -4.28949557e+01 4.36575370e+01 20 -3.55467247e+01 -3.74848995e+01 5.12611329e+01 21 2.00453473e+01 -6.09786629e+01 3.09681783e+01 22 4.65285485e+01 2.83216625e+01 -4.54643568e+01 23 2.34624781e+01 -5.63451297e+01 5.30235458e+01 24 1.51353926e-01 -9.83993009e+00 7.89496426e+01 25 -1.14313625e+02 -7.02889732e+01 -7.41893895e+01 26 7.62853403e+01 9.98299456e+01 -9.77735099e+01 27 4.44642268e+01 -4.88432553e+01 1.23778859e+02 28 -9.81664855e+01 1.30662328e+02 1.37024700e+02 29 6.08083878e+01 5.11500814e+01 -5.11691443e+01 30 3.43713434e+01 3.87079729e+01 -4.96050779e+01 31 3.98997000e+01 -2.55441946e+01 3.63933644e+01 32 -2.03130785e+01 3.12861021e+01 4.70087882e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Hf (Configuration in file "config-T-Hf.xyz") ----------------------------------------------------------------------------------------------------- Energy = 655.4923066877586 Forces: 1 -1.24783388e+01 -3.96846474e+00 -1.00244388e+01 2 -8.16586490e+01 1.33660286e+01 -9.88219943e+01 3 -1.00023619e+02 -8.06048447e+01 3.86974198e+01 4 -2.64134277e+01 5.15059252e+00 -3.86047135e+01 5 5.39888868e+01 -9.60846525e+01 -1.30264747e+02 6 8.08961527e+01 -4.53054829e+01 -6.15700307e+01 7 6.97193834e+01 -4.07674465e+01 7.06388959e+00 8 2.86825077e+01 5.97563061e+01 7.93358546e+01 9 -3.56051845e+01 -4.25436069e+01 -4.83832921e+01 10 2.33114444e+01 3.24112619e+01 -3.97405298e+01 11 -3.43758832e+01 2.53271142e+01 2.78881890e+01 12 -3.51992641e+01 5.01437007e+01 3.61489177e+01 13 -4.88346961e+01 6.27649296e+01 -1.00336583e+02 14 2.15596313e+01 3.67518145e+01 -1.85696592e+01 15 8.73040230e+01 2.67596855e+01 9.00991126e+01 16 1.91816575e+01 4.17322656e+01 -2.22868817e+01 17 -2.56295754e+01 -4.56962496e+01 9.75228173e+00 18 -4.59767104e+01 -2.69310431e+01 -4.24706459e+00 19 -1.61251503e+01 -4.28949557e+01 4.36575370e+01 20 -3.55467247e+01 -3.74848995e+01 5.12611329e+01 21 2.00453473e+01 -6.09786629e+01 3.09681783e+01 22 4.65285485e+01 2.83216625e+01 -4.54643568e+01 23 2.34624781e+01 -5.63451297e+01 5.30235458e+01 24 1.51353926e-01 -9.83993009e+00 7.89496426e+01 25 -1.14313625e+02 -7.02889732e+01 -7.41893895e+01 26 7.62853403e+01 9.98299456e+01 -9.77735099e+01 27 4.44642268e+01 -4.88432553e+01 1.23778859e+02 28 -9.81664855e+01 1.30662328e+02 1.37024700e+02 29 6.08083878e+01 5.11500814e+01 -5.11691443e+01 30 3.43713434e+01 3.87079729e+01 -4.96050779e+01 31 3.98997000e+01 -2.55441946e+01 3.63933644e+01 32 -2.03130785e+01 3.12861021e+01 4.70087882e+01 MIXED STRUCTURE (pbc=False)-- Species = B Hf (Configuration in file "config-F-BHf.xyz") ----------------------------------------------------------------------------------------------------- Energy = 81.82497209368653 Forces: 1 -4.47520680e+01 -3.46267354e+01 -4.27759343e+01 2 3.80890148e+01 -2.15971656e+01 -3.31310845e+01 3 4.68986961e+01 -2.97979935e+01 1.53656892e+01 4 -1.46051371e+01 1.63462211e+01 1.78256258e+01 5 7.76008449e+00 -5.92354166e+00 -6.70301751e+00 6 7.03926692e+01 -5.24198763e+01 -3.17570340e+01 7 2.70891007e+01 -4.01353873e+00 -1.93327344e+01 8 -1.79827236e+01 -1.93832474e+01 4.63131712e+01 9 -8.63531029e+01 -1.12309642e+01 -2.57161637e+01 10 5.12446439e+01 5.61026413e+01 -2.35341870e+01 11 -2.09610524e-01 7.80395247e+00 2.23877943e+01 12 -2.36662779e+01 2.00926729e+01 2.47269809e+01 13 -5.13471712e+01 4.75991376e+01 -4.17957414e+01 14 1.80463225e+01 2.89821807e+01 -8.69268477e+00 15 1.08868535e+01 4.47759009e+00 2.23558666e+01 16 1.70447730e+00 3.91283999e+00 9.70610065e+00 17 -3.77662692e+01 -7.65767663e+01 -3.23089883e+01 18 9.24995842e+00 1.66726233e+01 -6.96639342e+00 19 9.86317069e+00 -1.06233035e+01 5.35550780e+00 20 -2.19952611e+01 6.54440971e+01 6.98876448e+01 21 -1.81279519e+01 -1.20758727e+01 1.95896927e+01 22 1.93392667e+01 4.82118640e+00 -2.48069957e+01 23 2.85047545e+01 -3.25807584e+01 1.20673690e+01 24 -4.58586652e+01 1.70349845e+01 2.11115008e+01 25 -2.85607892e-01 -4.86757766e+00 4.87218159e-01 26 -2.60755740e+01 1.13426398e+01 -1.62955621e+01 27 3.26565649e+00 4.22606241e+00 4.88956808e+00 28 -2.82341359e+00 -1.57994857e+00 1.20800652e+00 29 1.17889849e+01 -4.34638268e+00 -4.13362849e+00 30 -3.97923792e+00 -6.81412581e-01 -1.70481223e-01 31 1.08244315e+01 1.35539103e+01 6.54780586e+00 32 3.08799865e+01 3.91234504e+00 1.82950886e+01 MIXED STRUCTURE (pbc=True)-- Species = B Hf (Configuration in file "config-T-BHf.xyz") ----------------------------------------------------------------------------------------------------- Energy = 214.2879156594312 Forces: 1 -3.47802229e+01 -9.08152498e+00 -3.92236071e+01 2 4.87512215e+01 -1.92611388e+01 -1.03699055e+01 3 6.52799787e+01 1.13843638e+01 1.85846683e+01 4 -1.22303610e+01 1.42336939e+01 1.87934423e+01 5 9.00801765e+00 -6.96474173e+00 -6.66907129e+00 6 4.13410973e+01 -7.49617135e+01 1.91829177e+01 7 2.93096841e+01 -4.28989262e+00 -2.30189707e+01 8 -1.83017627e+01 -1.94378322e+01 4.72471824e+01 9 -3.98894451e+01 -1.01359777e+01 1.47916461e+01 10 7.00352395e+01 3.62270434e+01 -1.91209686e+01 11 9.85651598e-01 7.94710197e+00 2.25450603e+01 12 -2.52085057e+01 -2.45373179e+01 3.95405795e+01 13 -6.65658772e+01 5.24835396e+01 -2.46788177e+01 14 -2.19805480e+01 3.52984781e+01 -1.00309329e+01 15 6.02364054e+00 1.77069587e+00 2.58478099e+01 16 4.42518687e+00 4.74982767e+00 9.66370896e+00 17 -1.30826502e+01 -6.45881677e+01 -4.65741099e+01 18 1.23538920e+01 1.53510182e+01 -7.75713337e+00 19 1.28814681e+01 -1.23851324e+01 5.90583110e+00 20 6.34258871e+00 6.17897972e+01 3.56835272e+01 21 -2.45598851e+01 -1.56979814e+01 2.18375527e+01 22 1.69248925e+01 8.93238155e+00 -2.50385288e+01 23 -1.87112930e+01 -4.88057031e+01 1.69985541e+01 24 -5.32199311e+01 1.08505096e+01 2.88216934e+00 25 -2.55341624e+00 -4.90470626e+00 -1.94878469e+00 26 -1.91338072e+01 -1.50003987e+00 -1.44279399e+01 27 1.02182464e+01 4.22079955e+00 -8.36670767e+00 28 -5.96058381e+00 1.04399457e+01 -1.63552655e+01 29 1.10812026e+01 -5.89473300e+00 -3.41479854e+00 30 -8.19192476e+00 -1.34543568e-01 3.87288211e+00 31 -9.90909411e+00 3.89166916e+01 -6.53842694e+01 32 2.93172999e+01 7.98525886e+00 1.90022796e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==259832== Memcheck, a memory error detector ==259832== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==259832== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==259832== Command: python runner2.py Tersoff_LAMMPS_DawLawsonBauschlicher_2011_HfB__MO_328263916986_000 ==259832== ==260353== Warning: invalid file descriptor 255988 in syscall close() ==260353== Warning: invalid file descriptor 255989 in syscall close() ==260353== Warning: invalid file descriptor 255990 in syscall close() ==260353== Warning: invalid file descriptor 255991 in syscall close() ==260353== Use --log-fd= to select an alternative log fd. ==260353== Warning: invalid file descriptor 255992 in syscall close() ==260353== Warning: invalid file descriptor 255993 in syscall close() ==259832== ==259832== HEAP SUMMARY: ==259832== in use at exit: 2,203,207 bytes in 1,644 blocks ==259832== total heap usage: 92,317 allocs, 90,673 frees, 73,344,426 bytes allocated ==259832== ==259832== LEAK SUMMARY: ==259832== definitely lost: 0 bytes in 0 blocks ==259832== indirectly lost: 0 bytes in 0 blocks ==259832== possibly lost: 198,622 bytes in 101 blocks ==259832== still reachable: 2,004,553 bytes in 1,542 blocks ==259832== suppressed: 32 bytes in 1 blocks ==259832== Rerun with --leak-check=full to see details of leaked memory ==259832== ==259832== For lists of detected and suppressed errors, rerun with: -s ==259832== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 9327 from 534) ================================================================================ To pass this verification check the number of bytes that are "definitely lost" or "indirectly lost" must be zero. NOTE that Valgrind will typically report non-zero "possibly lost" bytes due to Python's internal memory allocation and garbage collection that it does not monitor. Full Valgrind output written to auxiliary file "valgrind.out" Grade: P Comment: No memory leak detected. === Verification check vc-memory-leak end (2022-08-05 17:09:09) ===