!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_Bonny_Pasianot_FeNi__MO_267721408934_004 Supported species : Fe Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -12.9527204138 Forces: 1 -5.87390506e+00 -4.84725585e+00 -8.96036533e+00 2 -9.51453674e+00 1.81155168e+01 -5.95879094e+00 3 9.44585509e+00 -8.06745996e+00 -1.11574291e+00 4 -6.44851547e+00 4.99687440e+00 2.42348448e+00 5 1.12301562e+01 -1.88081719e+01 1.99660501e+00 6 2.20036414e+00 1.52072897e+00 -2.88523802e+00 7 1.54555860e+00 -2.80440210e+01 -3.27455228e+01 8 -1.10151710e+01 -8.67682851e+00 -9.12130977e+00 9 -2.83012403e+00 -4.89971203e+00 -8.22294604e+00 10 -6.36218141e+00 8.28876657e+00 -1.44713702e+01 11 -1.92942690e+00 -7.84689202e+00 -5.03314927e-03 12 -5.78101278e+00 1.08945057e+01 1.76584798e+00 13 -1.40928840e+01 -1.23163327e+01 -3.86032105e+01 14 6.99241989e+00 1.16790911e+01 -8.64130727e+00 15 3.02632570e+01 -1.30592957e+01 1.62195601e+01 16 1.62651102e+00 2.22182786e+01 1.75475705e+01 17 -1.61418810e+01 -2.23089252e+00 -5.73057340e+00 18 1.58347484e+00 4.25906315e+00 2.13663463e+00 19 1.37563803e+01 -1.00153907e+01 1.04492599e+01 20 -5.48634883e+00 9.23914739e+00 3.89303267e+00 21 -1.12803138e+01 -9.97099066e+00 8.01851503e+00 22 2.00730216e+01 2.29261219e+01 2.27546703e+01 23 9.70757116e+00 -5.27105870e+00 5.26362630e+00 24 -8.39078337e+00 6.29691080e+00 3.76629101e+00 25 -8.58804679e+00 -6.52143865e+00 6.14567983e+00 26 1.43759993e+00 1.20868384e+01 -7.17963244e+00 27 2.19335344e+01 -3.65076645e+01 7.82346708e+00 28 -3.21540755e+01 2.72412503e+01 3.55139704e+00 29 -7.45086519e+00 2.08132718e+00 9.99799419e+00 30 5.71752038e+00 9.73752321e+00 5.72126280e+00 31 1.03391007e+01 -4.54757038e+00 6.76153366e+00 32 5.48774658e+00 1.00490313e+01 7.40461028e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 7.32803655941 Forces: 1 1.20281340e+00 -7.42646771e+00 -1.31413810e+00 2 -1.58620507e+01 1.86429131e+01 3.97769256e+00 3 1.17896065e+01 2.68014037e+00 8.13217188e-01 4 -1.96192665e+00 5.53292826e+00 3.72387334e-01 5 1.80651174e+01 -6.80894714e+00 3.30902903e+00 6 -3.99727337e+00 2.42998207e+01 2.87164285e+01 7 -2.46824939e+00 -2.36408366e+01 -3.34254799e+01 8 -1.03368843e+01 -8.95542604e+00 -9.55531976e+00 9 -6.27985893e+00 -1.60122148e+01 8.12513782e+00 10 -1.39880176e+01 -3.80356260e+00 -8.18048477e+00 11 -2.25701326e+00 -6.99172937e+00 -5.30659742e-01 12 2.18870513e+01 -6.76112835e-01 1.45809678e+01 13 -1.32908698e+01 -1.31735044e+01 -3.44283540e+01 14 -2.36500740e+01 1.26111254e+01 -2.48141576e+01 15 2.61350023e+01 -1.38834214e+01 1.60630535e+01 16 2.25371252e+00 1.87954690e+01 1.76660166e+01 17 2.16778772e+00 -1.41625737e+01 -2.97331119e+00 18 1.37931846e+00 3.96239033e+00 2.50938164e+00 19 1.70380302e+01 2.08602815e+00 8.01477423e+00 20 1.57800039e+01 2.40793977e+01 -3.10840894e+00 21 -1.13455703e+01 -5.94432481e+00 9.00502261e+00 22 3.01769121e+00 3.63256210e+01 2.01052098e+01 23 -1.01671152e+01 -3.71819912e+01 -2.11412899e+01 24 -4.78095536e+00 8.04233149e+00 -1.09433064e+01 25 -5.08810049e+00 -7.14188061e+00 6.79271571e+00 26 2.80744798e+00 5.15350204e+00 -8.28690694e+00 27 2.64927822e+01 -3.69665910e+01 -5.93065145e-01 28 -3.52365470e+01 2.77099875e+01 -6.56478300e+00 29 -6.86167698e+00 2.53390521e+00 1.01121427e+01 30 1.00896886e+00 5.14933076e+00 8.72270593e+00 31 8.71360634e+00 -4.10879552e+00 5.27852324e+00 32 7.83324302e+00 9.27348869e+00 1.69525915e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 28.8508610004 Forces: 1 -1.27116368e+01 -7.38567837e+00 -1.13602049e+01 2 4.72296689e+00 2.05446672e+01 -3.01769022e+01 3 8.10762578e+00 -2.98068673e+01 2.20451658e+01 4 -2.17307537e+01 9.78702460e+00 1.31513240e+01 5 4.33974581e+00 -1.39849717e+01 -1.54200891e+01 6 8.15819413e+00 1.91397875e+01 -2.01393346e+01 7 1.76441144e+01 -2.08209263e+01 -2.62475151e+00 8 1.55641643e+01 8.28975744e+00 6.58282283e+00 9 -1.38737035e+01 -6.93938436e+01 -5.84300702e+01 10 1.47523989e+01 9.87673764e+00 -1.15547642e+01 11 -3.18312157e+01 2.11627856e+01 -4.96300728e+01 12 -6.48474630e+00 6.68408239e+01 6.41788382e+01 13 -8.43475936e+00 -7.65812627e+00 -4.87264674e+00 14 9.73905355e+00 1.95280538e+01 -1.70722080e+01 15 3.13272747e+00 -1.85855019e+01 1.88652730e+01 16 -5.95771095e+00 5.68335873e+00 -3.02596294e+00 17 -1.29490149e+01 -5.84465191e+00 -7.45368807e+00 18 -2.52005904e+01 -4.81163802e+01 1.19488173e+01 19 9.56635576e+00 -3.24670202e+00 1.08463717e+01 20 -1.56763878e+01 -1.93525728e+01 1.96947803e+01 21 -3.37462265e+01 -2.39255107e+01 1.56454494e+01 22 3.20150856e+01 1.70055386e+01 -2.31796881e+01 23 7.25958213e+00 -1.58032285e+01 1.07898265e+01 24 -2.70850904e+01 8.51005845e+00 2.78839066e+01 25 -1.70224319e+01 4.95792277e+00 -2.12173226e+01 26 7.01353878e+00 8.34809894e+00 -4.06535280e-01 27 1.76890359e+01 1.31192793e+01 1.60332356e+01 28 -6.66697357e+00 8.45972744e+00 7.97324966e+00 29 6.86717690e+01 3.31147352e+01 2.65632380e+01 30 7.38524243e+00 4.72005049e+00 -3.12155046e+00 31 1.04768408e+01 3.23552551e+00 1.65413455e+00 32 -6.86719998e+00 1.60102813e+00 5.82935830e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 57.4998303093 Forces: 1 1.78537175e+00 -8.51461295e+00 -8.65439019e+00 2 6.72713294e+00 1.83630716e+01 -2.29135871e+01 3 7.54994068e+00 -2.46405024e+01 2.02467955e+01 4 -1.20799165e+01 8.56590691e+00 1.67012009e+01 5 3.80532422e+00 -6.04537242e+00 -5.15978484e+00 6 -9.00011152e+00 3.79675301e+01 -2.91669195e+00 7 2.35657150e+01 -3.03388399e+00 -6.53181317e+00 8 1.57863559e+01 6.50224669e+00 5.30928381e+00 9 2.82284830e+01 -8.11352748e+01 -6.57621289e+01 10 1.54593411e+01 -4.82068782e+00 8.99740134e+00 11 -3.28026089e+01 2.19146601e+01 -4.99022415e+01 12 1.85148046e+01 6.86541374e+01 7.29584172e+01 13 -8.64995072e+00 -1.36223036e+01 1.00906577e+01 14 -2.48876263e+01 3.18610732e+01 -2.77727267e+01 15 -3.00717023e+01 -2.50130429e+01 3.32313929e+01 16 -1.59165585e+01 -1.69384774e+01 -1.06533097e+01 17 -1.61863388e+01 9.98283697e+00 -1.16791815e+01 18 -2.61958856e+01 -4.82146714e+01 1.28049284e+01 19 2.03449628e+01 1.88771256e+01 -2.11117542e+00 20 -1.40298800e+01 -2.08399428e+01 1.48923885e+01 21 -5.22881059e+01 1.27041385e+01 1.77594481e+01 22 2.97672331e+01 1.59640514e+01 -2.22556100e+01 23 1.30056754e+01 -9.66663496e+00 -1.01219183e+01 24 -2.56367082e+01 5.24936372e+00 2.24136463e+01 25 -2.37834031e+00 4.82464381e+00 -2.86377945e+01 26 1.16869952e+01 -5.27129211e+00 -4.73856523e+00 27 1.50574618e+01 5.96456209e+00 5.63217020e+00 28 -1.03571113e+01 -6.24770137e+00 1.21695640e+01 29 6.85489599e+01 3.32398152e+01 2.70538988e+01 30 2.26342711e+01 -2.47450342e+01 6.78725271e-01 31 -8.15540040e+00 1.95890882e+00 8.63925115e+00 32 -1.38317834e+01 -3.84463701e+00 -9.76825112e+00 MIXED STRUCTURE (pbc=False)-- Species = Fe Ni (Configuration in file "config-F-FeNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1.20046688322 Forces: 1 -6.71008678e-01 -6.20508969e+00 -6.55100002e+00 2 -2.79580651e+01 3.13640067e+00 -5.89985235e+01 3 -1.21468805e+01 -2.21832662e+01 4.40718689e+00 4 -1.91362255e+01 -9.83105452e+00 1.08275848e+01 5 1.74712022e+00 -5.12019781e+00 -5.96121263e+00 6 3.13817449e+00 1.98615379e+00 -5.43511756e+00 7 1.50072262e+01 -1.64266593e+01 -2.24121721e+01 8 5.18625301e+01 6.31634707e+00 3.66015910e+01 9 -9.99545637e+00 -2.50910497e+00 -6.21282196e+00 10 8.97802742e+00 8.37481672e+00 -1.65353354e+01 11 1.24267084e+01 1.54995198e+01 1.17805141e+01 12 -4.57776824e+01 5.78482078e+00 -3.16010124e+01 13 -2.07039745e+01 -2.13595405e+01 -2.88041287e+00 14 2.56616669e+01 2.53087468e+01 -1.04527379e+01 15 6.84724724e+00 -1.13532568e+01 4.11928088e-01 16 -1.29835790e+01 4.65497089e+00 -8.39829124e+00 17 -1.28240901e+01 -4.25368904e+00 -8.83489619e+00 18 -1.52273164e+01 -9.61934117e-01 -1.75761356e+01 19 1.76039911e+01 -3.27038650e+01 1.69044690e+01 20 -1.76270319e+01 1.47474184e+01 9.43572103e+00 21 -2.70772175e+01 -1.32615685e+01 7.65612988e+00 22 9.69039951e+00 1.94694664e+01 6.62426956e+00 23 1.38830530e+01 -4.73106294e+00 1.17637223e+01 24 3.05942354e+00 4.29719494e+00 1.36635516e+01 25 -9.70291382e+00 -1.56114489e+00 7.60225756e+00 26 3.54111846e+01 6.18253008e+00 4.19267229e+01 27 8.93614435e+00 -1.04567646e+01 6.74232123e+00 28 -1.25205531e+01 1.17637324e+01 3.03737874e-01 29 1.20903507e+01 1.87572377e+01 -5.07649969e+00 30 1.32474053e+01 1.17050914e+01 1.73659863e+01 31 9.09212581e+00 -5.23866058e+00 9.24965666e-01 32 -4.33078401e+00 1.01724116e+01 1.98350934e+00 MIXED STRUCTURE (pbc=True)-- Species = Fe Ni (Configuration in file "config-T-FeNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 53.4874793885 Forces: 1 1.46456732e+01 -2.89267149e+01 4.08672332e+00 2 -2.78968864e+01 2.68396202e+00 -5.46753980e+01 3 -1.29599511e+01 7.56256653e+00 -6.52431649e+00 4 5.53976699e+00 -1.05632125e+01 2.41005332e+01 5 -4.63301450e+00 -1.36233801e+00 1.73798018e+01 6 -3.74944780e+01 1.11583558e+01 -7.75682680e+00 7 1.87274001e+01 4.57276670e+01 -6.99489319e+01 8 5.15525499e+01 5.25074203e+00 3.50702554e+01 9 -1.16798001e+01 5.72691961e+00 7.16558473e+00 10 7.82629579e+00 1.77170072e+01 2.38474984e+00 11 1.09490910e+01 1.55998006e+01 1.06864784e+01 12 -4.19306498e+01 -5.02199686e+00 -3.84908535e+01 13 -2.31434607e+01 -2.19978562e+01 4.36999562e+00 14 2.87349170e+01 2.59145030e+01 1.03909401e+00 15 -5.64835831e+00 -6.34583136e+00 -7.61499346e+00 16 -9.35086923e+00 -1.60336176e+01 -1.02553183e+01 17 -1.94769115e+01 2.57099588e+01 -6.40806337e-02 18 -1.59160425e+01 -1.57086704e+00 -1.66223786e+01 19 1.75221278e+01 -2.83747348e+01 1.69151742e+01 20 -1.29528605e+01 1.85941323e+01 -9.11833254e+00 21 -5.34453280e+01 2.34315031e+01 2.17894462e+01 22 2.78978948e+00 1.58167174e+01 6.03087628e+00 23 1.17067100e+01 2.79082740e+00 2.46941676e+00 24 6.11029491e+00 1.47300915e+01 1.15289456e+00 25 5.35329274e+00 -1.94011975e+00 1.77691118e+01 26 4.24661364e+01 -2.58530432e+01 4.76023479e+01 27 1.85384260e+01 -1.76931456e+01 -1.93675948e+01 28 -1.00350520e+01 2.21325209e+00 7.31418177e-01 29 1.27066310e+01 1.90632849e+01 -4.93699066e+00 30 3.27605295e+01 -7.91282925e+01 4.72647619e+01 31 9.34525388e+00 -9.83750173e+00 -9.93422065e+00 32 -1.07112228e+01 -5.04201935e+00 -1.26984278e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==21893== Memcheck, a memory error detector ==21893== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==21893== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==21893== Command: python runner2.py EAM_Dynamo_Bonny_Pasianot_FeNi__MO_267721408934_004 ==21893== ==21893== ==21893== HEAP SUMMARY: ==21893== in use at exit: 4,106,147 bytes in 5,845 blocks ==21893== total heap usage: 55,280 allocs, 49,435 frees, 76,531,658 bytes allocated ==21893== ==21893== LEAK SUMMARY: ==21893== definitely lost: 0 bytes in 0 blocks ==21893== indirectly lost: 0 bytes in 0 blocks ==21893== possibly lost: 172,751 bytes in 105 blocks ==21893== still reachable: 3,933,396 bytes in 5,740 blocks ==21893== suppressed: 0 bytes in 0 blocks ==21893== Rerun with --leak-check=full to see details of leaked memory ==21893== ==21893== For counts of detected and suppressed errors, rerun with: -v ==21893== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2415 from 125) ================================================================================ 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.