!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 ----------------------------------------------------------------------------------------------------- Results for KIM Model : Tersoff_LAMMPS_Nord_Albe_Erhart_Nordlund_GaN__MO_612061685362_001 Supported species : Ga N random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ga (Configuration in file "config-F-Ga.xyz") ----------------------------------------------------------------------------------------------------- Energy = 48.3500434926 Forces: 1 -4.98407714e+00 -4.97139870e+00 -6.93763334e+00 2 -5.28934598e+00 5.91336784e+00 -8.33580957e+00 3 -1.45222337e+00 -7.60567699e+00 4.15758062e+00 4 -7.08697905e+00 1.02767570e-01 2.63299742e+00 5 8.53780285e+00 -8.24658809e+00 -5.04825165e+00 6 5.53517115e+00 6.10290609e-02 -7.25493172e+00 7 4.55516291e+00 -1.87708470e+01 -1.24547112e+01 8 -8.33369529e+00 -1.07874435e+01 -1.39572480e+01 9 -1.14305022e+01 -3.41958969e+00 -1.38605355e+01 10 -5.26255487e+00 1.25395468e+01 -1.31949570e+01 11 -1.07317591e+01 -9.44446265e+00 5.65825660e+00 12 -1.19789319e+01 1.10926648e+01 2.40450087e+00 13 8.74886713e+00 -6.93747513e+00 -2.13098069e+01 14 6.95504679e+00 5.12186688e+00 -4.07180968e+00 15 2.35781474e+01 3.18036841e+00 -5.61070251e+00 16 7.71748882e+00 2.02015897e+01 6.42771806e+00 17 -9.36646955e+00 -6.93849618e+00 -3.98240993e+00 18 4.29241163e+00 4.52297246e+00 -4.22453272e+00 19 3.16901008e+00 -9.86586421e+00 8.49060505e+00 20 -5.50790230e+00 4.77656535e+00 6.76585612e+00 21 -5.60880482e+00 -9.32632066e+00 5.74164879e+00 22 1.55920964e+01 7.65640041e+00 8.76405484e+00 23 2.30928486e+00 -8.15074413e-01 8.00084040e+00 24 9.36857640e-01 -3.40476132e+00 1.25381109e+01 25 -1.49350247e+01 -1.44912963e+00 2.96728118e+00 26 -7.94742745e+00 1.35018779e+01 -2.40931288e+00 27 -7.76296476e+00 -1.16843041e+01 1.03647956e+01 28 -7.56216958e+00 5.53245870e+00 3.65846654e+00 29 2.07271887e+00 -1.49936181e+00 8.61634916e+00 30 1.00128635e+01 8.26110996e+00 2.62403526e-01 31 1.28376355e+01 -2.88246116e+00 1.59194256e+01 32 8.39026663e+00 1.55846694e+01 9.28176134e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ga (Configuration in file "config-T-Ga.xyz") ----------------------------------------------------------------------------------------------------- Energy = 236.70195005 Forces: 1 6.09458111e+00 -4.71646033e+00 4.05069676e+00 2 -1.91354938e+01 1.65965172e+01 2.11446385e+01 3 -2.66436888e+00 1.33809426e+01 6.90747512e+00 4 6.35441623e+00 2.07199364e+00 1.74245835e+00 5 1.56525784e+01 8.85400792e+00 -1.70416350e+00 6 -1.18555926e+01 3.75639331e+00 5.02222825e+00 7 -3.97887782e+00 -2.07250049e+01 -1.81047702e+01 8 -1.10928452e+01 -1.01949591e+01 -1.55229962e+01 9 -1.25435142e+01 -1.06685955e+01 -5.21500796e+00 10 -1.35590366e+01 -6.12763544e+00 -8.45104127e+00 11 -1.04486922e+01 -1.90517446e+01 7.66114476e+00 12 -7.32825317e+00 8.53328803e+00 9.28278257e+00 13 1.38759870e+01 -1.64356577e+01 -1.32769414e+01 14 1.32865233e+00 2.30986411e+00 -1.06752388e+01 15 1.80230503e+01 5.89173051e+00 -7.10962125e+00 16 1.29865514e+01 1.31898832e+01 1.71390289e+01 17 3.25248385e+00 -3.32030768e+00 -6.94228217e+00 18 4.62305855e+00 1.17751407e+01 -1.26958738e+01 19 6.14718269e+00 1.85873136e-01 7.35888530e+00 20 9.58675058e+00 2.62994616e+01 -1.28614325e+00 21 -8.19694985e+00 5.92567230e+00 8.55944666e+00 22 3.80446215e+00 2.46046565e+01 1.27667175e+01 23 -1.08889234e+01 -1.20663809e+01 -6.05523135e+00 24 1.13177051e+01 -2.85295576e+00 -8.05172567e+00 25 -7.94123159e+00 -1.16934040e+01 2.51605605e+00 26 -7.80128869e+00 -1.44609658e+00 -4.12755774e+00 27 -5.65047241e+00 -1.59935537e+01 -3.33390416e+00 28 -1.14226472e+01 -2.57667022e+00 -3.99172811e+00 29 2.08359327e+00 -1.05662792e+01 7.93152012e+00 30 7.16626785e+00 -6.23956325e+00 3.24551397e+00 31 1.22744150e+01 -8.52877172e-01 1.62910022e+01 32 9.93645183e+00 1.21527213e+01 -5.07536807e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = N (Configuration in file "config-F-N.xyz") ----------------------------------------------------------------------------------------------------- Energy = -45.5949655372 Forces: 1 1.12259271e+00 2.00437723e+00 1.40110393e+00 2 -7.78442693e-01 2.09164205e-01 -3.62385440e+00 3 -1.55262446e-01 -2.25164712e-01 -1.80864998e+00 4 -3.36706765e+00 -3.10338130e+00 -5.33535753e-01 5 1.92416724e+00 3.01598214e+00 8.52350315e-01 6 -5.83462707e+00 -2.46758800e+00 -6.97440006e-01 7 -3.06845551e+00 2.33580634e+00 1.71059363e+00 8 2.49103767e+00 -2.95518138e+00 8.15361063e-01 9 -2.96201537e-03 -5.71088882e-02 -7.75622880e-01 10 -2.66757747e-01 1.50814923e+00 4.15215980e-01 11 3.95257040e+00 -3.65732625e+00 -3.59605893e-01 12 -2.91381993e+00 3.34390823e+00 1.26525424e+00 13 5.83415015e+00 -1.86301267e+00 -1.54028833e+00 14 -2.70407715e+00 -2.95076997e+00 2.22544047e+00 15 3.52126076e-01 1.75227759e+00 2.96962839e-01 16 -2.23041052e-02 1.03058002e+00 -8.81481136e-02 17 1.86310184e+00 -1.99396835e+00 -1.40994395e+00 18 -1.99357404e+00 -1.63270377e+00 -1.69270526e+00 19 -1.26388798e+00 -5.01440025e+00 1.38294082e+00 20 -3.65358309e+00 4.36833998e+00 1.95366440e+00 21 4.90359872e+00 -5.22824270e+00 -3.59428313e+00 22 1.77770247e+00 4.21475871e+00 -2.70608017e+00 23 -1.98489811e+00 -6.35344999e-01 2.50587878e-01 24 4.88990400e+00 2.95743799e-01 6.05250823e+00 25 -2.40127715e+00 2.48466667e+00 2.24435449e+00 26 5.02041635e-01 1.59148953e+00 -2.21244488e+00 27 -3.24164021e+00 2.49920045e+00 1.64525483e+00 28 4.42865841e-01 -2.18476239e+00 -1.08345860e+00 29 5.56677995e+00 6.38107286e+00 1.54535119e+00 30 -3.87622446e+00 -3.37869822e+00 -4.27100443e-01 31 3.16975995e-01 -4.98657009e-01 -1.11699671e+00 32 1.58924667e+00 8.10793893e-01 -3.86785806e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = N (Configuration in file "config-T-N.xyz") ----------------------------------------------------------------------------------------------------- Energy = -36.2174413689 Forces: 1 -1.37582305e-01 9.68922441e-01 8.60040834e-01 2 8.89455853e-01 8.27719161e-01 -1.57864554e+00 3 -4.63502799e-01 2.73218867e+00 -1.80170649e+00 4 -3.53254270e+00 -1.35530217e+00 7.39807290e-01 5 4.47260153e-01 -2.46811499e-01 -6.68358360e-01 6 -2.14571708e+00 -2.44188685e-01 2.74338419e+00 7 -1.12318818e+00 1.45403035e+00 5.26713588e-01 8 1.30590152e+00 -6.35167149e-01 1.07105404e+00 9 1.69265856e+00 4.45140446e-01 -2.33456987e+00 10 1.33562561e+00 -2.60371356e-01 -9.94021590e-01 11 5.21804337e+00 -5.38092779e+00 2.70192005e-01 12 -2.92213878e+00 2.78279395e+00 8.45313114e-01 13 3.43796811e+00 -7.72784278e-01 5.53952605e-01 14 -8.87841042e-01 3.63535030e-01 9.05551128e-01 15 -1.89336544e+00 -7.70968809e-01 2.98539037e+00 16 7.51830322e-01 1.33870989e-02 2.91855307e-01 17 -9.16036915e-01 -8.02313246e-01 -1.07235433e-04 18 2.14124008e-01 2.75560720e-01 -3.46049876e+00 19 -1.20852326e+00 -3.57007519e+00 1.69120647e+00 20 -3.34160164e+00 1.67611543e+00 -7.03359864e-01 21 2.71746148e+00 -5.31912558e+00 -3.91481918e+00 22 1.31569972e+00 1.71835251e+00 -3.80903288e+00 23 8.45954220e-02 -4.64973571e+00 -3.70994196e-01 24 -4.78947725e-01 2.18061969e+00 5.02772802e+00 25 -1.23096593e+00 2.53617476e+00 -8.05504900e-01 26 3.16175506e-01 2.17290614e-01 2.42211019e+00 27 -2.22289591e+00 2.51260408e+00 -6.47525907e-01 28 -4.26874750e-01 -8.92481675e-01 -1.04662362e+00 29 1.62211927e+00 1.52003059e+00 -4.67318114e-01 30 -2.66203811e-01 -8.20674033e-01 4.88515988e-01 31 -4.06543085e-02 2.37796946e+00 9.63625209e-01 32 1.88966369e+00 1.11849216e+00 2.16646156e-01 MIXED STRUCTURE (pbc=False)-- Species = Ga N (Configuration in file "config-F-GaN.xyz") ----------------------------------------------------------------------------------------------------- Energy = 195.376404347 Forces: 1 -2.40967140e+01 -5.01369796e-01 -2.55022388e+01 2 9.81193747e+00 -1.79972058e+01 -1.51144677e+01 3 2.97677932e+01 -2.10436947e+01 1.33646584e+01 4 -2.85298138e+01 1.30995407e+01 -2.20037650e+01 5 -1.96994301e+00 -2.52621653e+01 -2.42958857e+01 6 9.04822991e+00 -1.28549692e+01 -1.58458196e+01 7 2.56852013e+01 -5.53892524e+00 4.82513814e+00 8 -5.92046317e+00 2.57964167e+01 7.79180133e+00 9 -3.67937210e+01 -7.57609628e+00 -2.76329643e+01 10 -9.00435024e+00 4.23881743e+01 -3.38835269e+01 11 1.29720684e+01 -3.69992758e+01 2.88990268e+00 12 -3.00380771e+01 3.41820449e+01 2.52314880e+01 13 1.86563407e+01 -1.38740828e+01 -1.17768350e+01 14 1.21008902e+01 7.95520180e+00 -7.01907365e+00 15 1.17832565e+01 -1.95022239e+01 -2.04488759e+01 16 2.08266855e+01 1.50267180e+01 9.96267229e+00 17 -2.41332045e+01 -5.54985124e+01 2.15763401e+01 18 -2.59954365e+00 7.28542407e+00 -3.31073122e+01 19 -2.15719364e+01 -3.60395860e+01 1.35064994e+01 20 -1.40312014e+01 9.65632199e+00 2.26913727e+01 21 -6.15647521e+01 -2.44034390e+01 -5.84608498e+01 22 6.65679392e+01 1.50683839e+00 -2.38153576e+01 23 6.23054434e+01 -2.16331839e+00 6.25446135e+01 24 2.37528141e+00 -3.30042778e+01 7.82791142e+01 25 -1.82742427e+01 1.19237140e+01 2.20752503e+00 26 -2.74698693e+01 2.78779826e+01 -1.90871107e+01 27 -4.22408001e+01 1.36325439e+01 3.36581800e+01 28 -1.37019661e+01 5.46612859e+00 9.57914921e+00 29 1.82159838e+01 1.69917850e+01 -4.54117494e+01 30 -6.14613161e+00 3.06499881e+01 4.59894686e+01 31 1.46019650e+01 1.76676656e+01 7.69855563e+00 32 5.33677144e+01 3.11526539e+01 2.16093531e+01 MIXED STRUCTURE (pbc=True)-- Species = Ga N (Configuration in file "config-T-GaN.xyz") ----------------------------------------------------------------------------------------------------- Energy = 555.666665147 Forces: 1 -4.04560814e+01 -7.92456717e+00 -7.23924124e+01 2 2.06277600e+01 -1.19967069e+01 -4.48223201e+00 3 8.98517550e+01 5.02426756e+01 5.24048713e+01 4 -3.62179536e+00 4.18157009e+01 -2.33868681e+01 5 -4.15955338e+00 -5.00178027e+00 -1.76876924e+01 6 -1.43996584e+01 -3.57823265e+01 -1.62688447e+01 7 -2.68304902e+01 -5.88599203e+00 1.01034828e+01 8 -6.37117483e+00 3.11867378e+01 1.15203480e+01 9 2.87978130e+01 -1.37656000e+01 -3.19868115e+01 10 -1.32235160e+01 4.45967343e+01 -1.92878361e+01 11 2.26800023e+01 -4.91772009e+01 1.08741720e+01 12 -4.81738722e+01 -2.53537230e+01 3.65203199e+01 13 2.24726234e+01 -3.12421731e+01 3.00961993e+01 14 4.90765448e+00 8.02881615e-01 -7.45109122e+00 15 -4.38966575e+01 6.16677561e-01 5.16539785e+01 16 2.15250667e+01 -2.16745238e+00 1.64486425e+01 17 1.34588610e+01 -6.41401151e+01 4.39135526e+01 18 7.69228201e+00 2.57866543e+01 -3.52118309e+01 19 -3.27177377e+00 -1.98983615e+01 3.43202238e+00 20 7.68878460e+00 1.47993115e+01 3.67133779e+01 21 -1.13498465e+02 5.39759054e+01 -9.01228990e+01 22 3.40771509e-01 -1.20454599e+01 -4.53984429e+01 23 7.32270039e+01 -4.53242906e+00 7.24176913e+01 24 -6.88347846e+00 -3.33932930e+01 7.10513940e+01 25 1.87481643e+01 2.80099878e+01 3.09013667e+00 26 -1.68740335e+01 1.30746690e+01 -9.50288999e+00 27 -3.98763446e+01 -5.40503828e+00 -1.02315852e+00 28 -4.08907610e+01 -6.41726854e+00 -1.35667940e+01 29 1.74136717e+01 1.14071557e+01 -5.02273263e+01 30 3.52687241e+01 -3.88751623e+01 1.88674748e+01 31 -1.81737876e+01 3.21425502e+01 -2.50388673e+01 32 5.59005053e+01 2.45470084e+01 -6.07166675e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==25143== Memcheck, a memory error detector ==25143== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==25143== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==25143== Command: python runner2.py Tersoff_LAMMPS_Nord_Albe_Erhart_Nordlund_GaN__MO_612061685362_001 ==25143== ==25143== ==25143== HEAP SUMMARY: ==25143== in use at exit: 4,110,783 bytes in 5,854 blocks ==25143== total heap usage: 98,076 allocs, 92,222 frees, 65,136,116 bytes allocated ==25143== ==25143== LEAK SUMMARY: ==25143== definitely lost: 0 bytes in 0 blocks ==25143== indirectly lost: 0 bytes in 0 blocks ==25143== possibly lost: 172,751 bytes in 105 blocks ==25143== still reachable: 3,938,032 bytes in 5,749 blocks ==25143== suppressed: 0 bytes in 0 blocks ==25143== Rerun with --leak-check=full to see details of leaked memory ==25143== ==25143== For counts of detected and suppressed errors, rerun with: -v ==25143== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2410 from 127) ================================================================================ 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.