!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Hoyt_Garvin_PbCu__MO_119135752160_004 Supported species : Cu Pb random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = -4.09416597674 Forces: 1 -2.52771901e+00 -6.00296094e+00 -6.34255388e+00 2 -8.67600184e+00 1.41796920e+01 -6.22068092e+00 3 2.78633727e+00 -7.65987142e+00 -1.71295177e+00 4 -4.69136417e+00 5.01824278e+00 2.10540394e+00 5 8.74445645e+00 -1.64720425e+01 -1.29173801e+00 6 4.08363575e+00 2.08913587e+00 -6.65436425e+00 7 3.43690523e+00 -2.11269959e+01 -1.83505241e+01 8 -9.81051696e+00 -9.70698727e+00 3.87989637e+00 9 -3.09696057e+00 -6.41619983e+00 -7.52254362e+00 10 -4.39087552e+00 8.91087938e+00 -1.16284975e+01 11 2.12285752e+00 -8.85861824e+00 -1.18993503e+01 12 -6.07786988e+00 9.30348048e+00 1.83030681e+00 13 -9.33117086e+00 -6.89281104e+00 -3.09923303e+01 14 5.02150274e+00 6.81535706e+00 -3.99494370e+00 15 2.84067001e+01 -1.55652517e+00 1.12313861e+01 16 4.97215063e+00 2.19409034e+01 9.55401204e+00 17 -1.23456292e+01 -7.57836512e+00 -2.84852849e+00 18 7.39747942e+00 8.17046580e+00 2.11061889e+00 19 4.16724041e+00 -8.82439508e+00 5.53970027e+00 20 -4.22236046e+00 5.77165766e+00 5.69621653e+00 21 -1.08660547e+01 -6.29338215e+00 4.34319438e+00 22 1.26730057e+01 1.84481791e+01 1.44246341e+01 23 3.33759521e+00 -8.34205517e-01 6.42914682e+00 24 2.45518127e+00 2.85970582e+00 2.48522550e+00 25 -1.73755907e+01 -3.25714733e+00 9.76293769e+00 26 -4.35579045e+00 1.60314340e+01 -5.23154503e+00 27 8.93987942e+00 -2.40618715e+01 8.15038940e+00 28 -1.96335252e+01 1.69713093e+01 3.39345407e+00 29 -2.29101197e+00 -1.09245350e+01 5.62630933e+00 30 5.54745386e+00 1.11032997e+01 -4.89830093e+00 31 9.55520182e+00 -1.14690525e+01 1.18315132e+01 32 6.04485869e+00 1.03222240e+01 1.11945073e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 44.0002799774 Forces: 1 1.53725016e+01 -1.23794189e+01 2.25997730e+00 2 -2.91654580e+01 1.17434416e+01 2.72320591e+01 3 2.35950179e+00 1.26829467e+00 -5.71404574e-01 4 7.97279509e+00 9.18920308e+00 -4.27603363e+00 5 1.58803617e+01 -4.73596656e+00 1.46661377e+00 6 -1.61569713e+01 2.34219670e+01 1.94940206e+01 7 -3.14705902e+00 -2.13490651e+01 -1.80562161e+01 8 -9.53307424e+00 -9.79488583e+00 3.57483066e+00 9 -1.09593343e+01 -1.67715207e+01 1.57223943e+01 10 -1.15017149e+01 -2.64549488e+00 -4.85189217e+00 11 1.87333568e+00 -8.33133118e+00 -1.21159026e+01 12 3.04500059e+00 3.91616042e+00 8.20541521e+00 13 -8.59010073e+00 -8.18203313e+00 -2.59252758e+01 14 -7.73732413e+00 5.24643185e+00 -9.36528965e+00 15 2.35157959e+01 -1.60106616e+00 1.08545552e+01 16 6.36581072e+00 1.70433069e+01 9.88101983e+00 17 4.82994698e+00 -1.48481955e+01 -1.80949631e+00 18 7.57524435e+00 7.80983131e+00 2.28544288e+00 19 3.75867175e+00 6.13883314e-01 4.72615447e+00 20 1.14891979e+01 1.82496568e+01 -2.53480078e+00 21 -1.12684241e+01 -7.68375715e-01 4.25233875e+00 22 -4.93949937e+00 2.73660569e+01 1.75132339e+01 23 -1.19655801e+01 -2.28480800e+01 -2.06757525e+01 24 2.38920336e+01 8.38501876e+00 -3.09075907e+01 25 -1.29014972e+01 -4.74296069e+00 9.46425416e+00 26 -3.49255095e+00 6.49904042e+00 -7.09123579e+00 27 1.85566206e+01 -2.41842148e+01 -8.99890219e+00 28 -2.02039848e+01 2.04963153e+01 -5.16312425e+00 29 -2.08050830e+00 -1.04294125e+01 5.67504864e+00 30 2.91106042e-02 6.07904879e+00 -4.57948287e+00 31 8.05979800e+00 -1.24062368e+01 1.05477781e+01 32 9.06735448e+00 8.69060125e+00 3.76726312e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pb (Configuration in file "config-F-Pb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 300.738945322 Forces: 1 -2.13728705e+01 -1.88978383e+01 -2.36180276e+01 2 -6.73640830e+00 2.06307846e+00 -1.87123179e+01 3 -7.36520911e-01 -1.62478008e+01 5.04088177e+00 4 -1.13427916e+01 3.17142522e+00 3.86647803e+00 5 5.85050902e-01 -1.78541341e+01 -1.51760406e+01 6 1.83881598e+01 -8.23296199e+00 -1.48589081e+01 7 1.59280826e+01 -1.51957754e+01 2.16041718e+00 8 -1.89042849e+00 9.15992651e-01 8.72187011e+00 9 -1.44062344e+01 -3.58072944e+00 -1.19522353e+01 10 3.78597885e+00 1.09372513e+01 -9.76922587e+00 11 3.91439176e+00 2.10797062e+00 -1.21654071e+00 12 -1.45188654e+01 1.45812317e+01 3.81603895e-01 13 -1.74878772e+01 -6.40798501e+00 -1.06841972e+01 14 4.23016047e+01 5.52366104e+01 -5.16131833e+01 15 1.33672038e+01 -7.23347565e+00 1.94346961e+01 16 -1.16697496e+01 1.18221122e+01 6.97275692e+00 17 -8.74890366e+00 -9.34037188e+00 7.40348717e+00 18 -8.57708071e+00 -7.67140117e+00 4.16008607e-01 19 -4.66603371e+00 -1.30716602e+01 1.09703169e+01 20 -1.18625574e+01 -4.85193840e+00 1.13999201e+01 21 1.80364915e+00 -1.60774146e+01 2.19005965e-01 22 1.63734649e+01 8.85828390e-01 -3.75950533e+00 23 9.57291212e+00 -9.85035726e+00 1.14063644e+01 24 2.01290782e+00 -1.34797354e+00 2.12495391e+01 25 -1.93193247e+01 -5.86712353e+00 -1.39350259e+00 26 8.10433666e+00 1.62610087e+01 -4.36368619e+00 27 1.72416895e+00 9.94956463e-01 2.00577776e+01 28 -1.15277291e+01 1.47004500e+01 1.64769345e+01 29 5.75651861e+00 9.29772941e+00 -5.47646922e+00 30 1.02584265e+01 6.67571281e+00 3.40038066e+00 31 1.18368074e+01 3.66987344e+00 9.96423281e+00 32 -8.50288764e-01 8.40770963e+00 1.30511683e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pb (Configuration in file "config-T-Pb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 523.993134393 Forces: 1 5.06112770e+00 5.41009877e+00 -3.36112562e+00 2 -1.09368820e+01 1.03428798e-01 -4.84663305e+00 3 -4.70345278e+00 -1.46928922e+00 1.32426019e+00 4 2.50115543e+00 6.08196821e-02 -1.76818364e+00 5 -4.46209963e+00 -6.15373806e+00 -5.43818250e+00 6 7.64922370e+00 -2.28395163e+00 2.03242281e+00 7 3.14921304e+00 7.31480711e-01 -2.40504722e-01 8 -2.19759847e+00 3.43076433e+00 8.38042813e+00 9 4.45478233e+00 -3.88143184e+00 8.50165095e-01 10 8.76356181e+00 2.39600180e-01 2.89882358e+00 11 5.41735417e+00 1.64946423e+00 -1.06198681e+00 12 2.78064922e-05 -8.49715783e-01 -5.60732556e-02 13 -9.12149450e+00 1.10673703e+01 -6.81670278e-01 14 -3.26076276e+00 -7.80407519e-02 -1.87662192e+00 15 7.61967921e-01 3.37580044e+00 1.05517563e+01 16 -6.18163457e+00 -1.12173858e+01 -2.64789455e+00 17 7.57456173e+00 1.32914061e-01 2.38096122e+00 18 -7.40370665e+00 -6.33376206e+00 -3.84999136e+00 19 -4.10544357e+00 3.21222076e+00 2.88547680e+00 20 8.47414564e+00 -5.60457416e+00 4.47689346e+00 21 -4.54838482e+00 2.58371304e+00 8.98953127e-01 22 -1.58795585e+00 5.54921335e+00 -5.10176649e+00 23 4.18469754e+00 -5.57319514e+00 1.44181212e+00 24 -1.38987864e+00 1.50890728e-01 6.17407554e-01 25 -6.49980327e+00 -5.65495133e+00 -6.67602469e+00 26 9.10707512e+00 4.38465636e+00 -7.54490833e+00 27 4.87637756e+00 -6.41669980e-01 9.18573496e+00 28 -5.97616322e+00 8.04985268e+00 4.15837814e+00 29 5.49005958e+00 9.42016768e+00 -9.15326993e+00 30 1.37877883e+00 -1.05344988e+01 2.32566312e+00 31 -4.78846562e+00 6.09298189e+00 -3.52558527e+00 32 -1.68038360e+00 -5.36923349e+00 3.42128585e+00 MIXED STRUCTURE (pbc=False)-- Species = Cu Pb (Configuration in file "config-F-CuPb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 160.847454593 Forces: 1 -1.33790872e+00 -3.11401391e+00 -4.16755982e+00 2 -1.23680917e+01 -2.57083251e+00 -1.77637691e+01 3 -2.33514359e+00 -1.21625471e+01 -5.83185268e-01 4 -7.60175533e+00 4.12914283e+00 -3.84566973e+00 5 6.49135356e-01 -6.11490757e+00 -8.89091529e+00 6 9.29277910e+00 -1.25563193e+00 -1.45137786e+01 7 6.15469919e+00 -7.61874355e+00 5.04966608e+00 8 1.47269030e+00 -1.58777891e+01 5.79691848e+00 9 -4.86677572e+00 -6.94072775e+00 -7.85796836e+00 10 -3.70110755e+00 7.52361589e+00 -1.41058278e+01 11 -2.00372693e+01 -5.31661708e+00 1.22595006e+00 12 -3.90219405e+00 6.95488422e+00 -1.73241556e+00 13 2.80015453e+00 -5.82932341e+00 -3.26671254e+01 14 7.77410192e+00 8.53596742e+00 -6.13655750e+00 15 2.49259374e+01 -1.08781936e+00 7.76924286e+00 16 4.89223674e+00 3.28826625e+01 1.28398755e+01 17 -3.36450053e+01 -1.54327609e+01 -2.61159195e+01 18 1.30034949e+01 8.48246707e+00 -4.95249731e+00 19 2.22586181e+01 -1.62083566e+01 3.42874189e+01 20 -1.22210580e+01 -9.00530379e+00 1.90962929e+01 21 2.02953013e+00 -8.43391587e+00 -3.18919755e+00 22 1.32616037e+01 -4.35254846e+00 -1.48650676e+01 23 1.19253999e+01 -1.22078197e+01 1.39069563e+01 24 -1.65997510e+01 -9.92737513e+00 1.38162003e+01 25 -1.62095075e+01 -1.28866227e+01 -2.56451155e+01 26 2.04080718e+01 1.91482499e+01 -1.88352883e+01 27 2.36752509e+01 -2.42090182e+01 1.82777155e+01 28 -6.78167898e+01 6.49689749e+01 5.20525641e+01 29 2.12350188e+00 1.42484121e-01 -1.03833931e+00 30 1.19288868e+01 1.09560364e+01 -1.47367817e+00 31 2.27727292e+01 4.63948565e+00 1.16970619e+01 32 1.29353558e+00 1.21887036e+01 1.25640129e+01 MIXED STRUCTURE (pbc=True)-- Species = Cu Pb (Configuration in file "config-T-CuPb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 231.286070357 Forces: 1 3.30890590e+00 6.06766622e+00 -2.26325975e+00 2 -1.39913969e+01 -3.54757540e+00 -9.95371872e+00 3 -4.44476226e+00 2.03010614e+00 9.15780115e-01 4 3.50245618e+00 7.80824469e+00 -9.63016015e-02 5 2.76899297e+00 4.46176419e+00 -6.11955714e+00 6 5.69949192e+00 -4.72813453e+00 3.13738347e+00 7 -4.72780359e+00 -6.69897962e+00 5.00923898e+00 8 9.59932826e-02 -1.43499284e+01 8.05048082e+00 9 1.48281120e+01 -1.56620956e+01 1.54403479e+00 10 -6.13706108e+00 -4.15011810e+00 -8.66997239e+00 11 -2.04183848e+01 -5.44278933e+00 1.77561532e+00 12 2.91724364e+00 1.19480579e+00 6.21464920e+00 13 1.76893557e-01 -5.67470977e+00 -2.23934100e+01 14 -7.43350107e+00 1.40787251e+01 3.05163971e+00 15 1.67578681e+01 -2.24083931e+00 9.62120501e+00 16 7.16025417e+00 2.13194575e+01 1.35495519e+01 17 -2.78142301e+01 -4.62894004e+00 -2.56774554e+01 18 1.17735291e+01 9.55601401e+00 -4.18980201e+00 19 2.20995922e+01 7.27245911e-01 3.18421843e+01 20 4.38988053e+00 -4.62709070e+00 1.59724602e+01 21 2.55790171e+00 7.33504905e+00 -1.07858414e+00 22 1.48323478e+00 -8.33592009e+00 -1.54196847e+01 23 -9.15385595e-01 2.27943904e-01 1.10365513e+00 24 -1.69349419e+01 -8.97232771e+00 6.40792683e+00 25 -2.35836438e+00 5.27168432e+00 -1.63153388e+01 26 3.11605896e-01 1.21987661e+00 -8.37017559e+00 27 6.90204640e+00 -7.63879471e+00 1.12908247e+01 28 -4.24365959e+00 3.01229073e+00 1.62502326e+00 29 1.96231047e-01 -1.48300191e+00 -4.57439386e-01 30 4.52022814e+00 3.21886321e+00 -4.19127681e+00 31 5.06759178e+00 6.73865175e+00 2.24925860e+00 32 -7.09856207e+00 3.91285602e+00 1.83506421e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==7640== Memcheck, a memory error detector ==7640== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==7640== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==7640== Command: python runner2.py EAM_Dynamo_Hoyt_Garvin_PbCu__MO_119135752160_004 ==7640== ==7640== ==7640== HEAP SUMMARY: ==7640== in use at exit: 4,108,126 bytes in 5,848 blocks ==7640== total heap usage: 59,737 allocs, 53,889 frees, 64,406,411 bytes allocated ==7640== ==7640== LEAK SUMMARY: ==7640== definitely lost: 0 bytes in 0 blocks ==7640== indirectly lost: 0 bytes in 0 blocks ==7640== possibly lost: 172,751 bytes in 105 blocks ==7640== still reachable: 3,935,375 bytes in 5,743 blocks ==7640== suppressed: 0 bytes in 0 blocks ==7640== Rerun with --leak-check=full to see details of leaked memory ==7640== ==7640== For counts of detected and suppressed errors, rerun with: -v ==7640== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2407 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.