!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_PurjaPun_Mishin_NiAl__MO_751354403791_004 Supported species : Al Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Al (Configuration in file "config-F-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 15.7488164843 Forces: 1 -3.32162158e+00 -2.71299971e+00 -3.36275367e+00 2 1.54871177e+00 -1.27660892e+00 -6.91169707e+00 3 2.36517643e+00 -6.00636379e+00 5.90552478e-01 4 -6.54962057e+00 2.23909845e+00 -1.91217239e-01 5 -1.06656288e+00 -4.38847395e+00 -3.37430506e+00 6 3.91511222e+00 1.32338286e+00 -3.92406625e+00 7 3.38281461e+00 -3.63218136e+00 -2.44533319e-01 8 -1.00222346e+00 -2.00451238e+00 1.11383455e+00 9 -4.44345872e+00 -3.71814364e-01 -5.60228672e+00 10 5.99657294e-01 6.29311274e+00 -4.91647983e+00 11 -2.64053171e+00 -2.60777671e+00 -4.18958185e-01 12 -5.78210713e+00 4.78440184e+00 1.07239303e+00 13 2.13438526e+00 -1.63800170e+00 -7.32135650e+00 14 4.45056666e+00 3.92477505e+00 -4.84225718e+00 15 6.95307966e+00 -1.92040864e+00 -6.87302186e-01 16 -2.10717441e+00 8.77559528e+00 -6.59958163e-01 17 -5.81740358e+00 -4.53392533e+00 1.98384203e-01 18 1.68181039e+00 5.03822886e-01 -5.29388452e-01 19 2.36383451e+00 -5.91260590e+00 3.58786898e+00 20 -4.53291479e+00 2.10375111e+00 5.28771958e+00 21 -2.22324012e+00 -4.54991933e+00 8.40257014e-01 22 5.67890486e+00 1.04095695e+00 5.70113066e-01 23 2.61351822e+00 -1.90940790e+00 4.18526159e+00 24 9.64955590e-01 -8.50095605e-01 4.75954611e+00 25 -6.20728140e+00 -1.12678777e+00 -7.12280631e-01 26 5.08469181e-01 7.22826008e+00 -1.14053196e+00 27 -1.09940780e+00 -1.37664061e+00 6.09638415e+00 28 -4.54191000e+00 3.00072398e+00 3.47790970e+00 29 3.69219636e-01 -3.17290458e+00 1.97507413e+00 30 5.34550408e+00 5.09108764e+00 1.76371831e+00 31 4.76341003e+00 -9.09565313e-01 4.24297627e+00 32 1.69632772e+00 4.59202499e+00 5.07737926e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 81.9827351121 Forces: 1 1.41812009e+00 4.77296480e-01 3.62953953e-01 2 1.64579507e+00 -1.26082865e+00 3.26578613e-01 3 1.62423960e+00 2.14732831e+00 1.68239528e+00 4 3.20303366e-01 2.70987753e+00 -1.79462727e-01 5 -8.58387017e-01 1.09911216e+00 -3.99480611e-01 6 -1.21746561e+00 2.96323526e+00 -6.18729141e-01 7 -2.56044374e+00 1.36049607e+00 3.81531062e-01 8 -1.02426110e+00 -2.70730762e+00 1.23276603e+00 9 -2.65715839e+00 -1.38727846e+00 -4.35067432e-01 10 7.32030725e-01 2.31202887e+00 2.42717918e-01 11 -2.71578050e+00 -2.51424437e+00 2.99013278e-02 12 -3.36444221e-01 -1.35350318e-01 4.44821635e-01 13 2.46169695e+00 -1.89115162e+00 -1.54758730e+00 14 1.23181277e+00 -8.31701438e-01 -2.08692676e+00 15 2.75784152e+00 -2.24408720e+00 -5.78310319e-02 16 -1.47371132e+00 1.81795112e+00 -4.66905726e-01 17 4.11796808e-01 -1.21619910e+00 3.00278582e-01 18 3.02107354e+00 5.84151243e-01 -1.29363116e-01 19 2.07345749e+00 -2.49819323e-01 -1.46227737e+00 20 -4.56570847e-01 2.65704902e+00 4.02620957e-01 21 -3.50559362e+00 1.64943635e+00 1.98773680e+00 22 -1.15672824e+00 2.25219332e+00 2.97638101e-01 23 -3.00770109e+00 -1.09921969e+00 -5.19634638e-01 24 1.21376960e+00 2.74806691e-01 -2.71266909e+00 25 -6.46297993e-01 -1.74917879e+00 -4.81108773e-01 26 1.12214713e+00 1.02309875e+00 -5.02564214e-01 27 -6.30126360e-01 -1.56951082e+00 -1.10384781e-01 28 -2.10643724e+00 -8.79453636e-01 2.84250616e-01 29 4.90109578e-01 -3.06337947e+00 2.14224397e+00 30 6.33706428e-01 -3.45435686e-01 2.34391243e+00 31 3.77583050e-01 -1.65477451e+00 3.90905753e-01 32 2.81762355e+00 1.47085952e+00 -1.14326032e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -60.1994404349 Forces: 1 -4.55689524e+00 -4.73911382e+00 -5.34661339e+00 2 3.30506869e+00 4.74719160e+00 -7.03792159e+00 3 3.31595876e+00 -7.93472804e+00 3.22578844e+00 4 -6.92709389e+00 4.50226203e+00 1.03005610e+00 5 -1.53184109e+00 -3.63654562e+00 -3.67033592e+00 6 3.24638982e+00 3.03657158e+00 -5.40072294e+00 7 5.05293909e+00 -3.93319612e+00 2.74038258e+00 8 4.01325085e-01 3.49766326e+00 3.02011222e+00 9 -2.11257630e+00 -1.50916749e+00 -3.11352536e+00 10 -3.64164318e+00 5.78822550e+00 -4.01567986e+00 11 3.33602760e+00 -1.95874112e+00 -7.19199358e-01 12 -4.89151539e+00 4.97743048e+00 -8.39784188e-01 13 3.80353495e-01 -6.07065443e+00 -4.31231345e+00 14 4.27676707e+00 2.27319567e+00 -3.81166823e+00 15 4.68312219e+00 -4.19226123e-01 -2.09778467e+00 16 -8.00324048e-01 4.74319542e+00 5.24234749e+00 17 -3.16358335e+00 -3.37191974e+00 3.25008777e+00 18 2.58591518e+00 -6.81443840e-02 2.74225034e+00 19 -1.25854242e+00 -8.48182136e-01 8.01618650e-01 20 -3.06398548e+00 -2.51465080e+00 2.64076870e+00 21 -2.53445345e+00 -3.95493316e+00 -2.43330276e+00 22 5.01432678e+00 -2.64647645e+00 -1.52618017e+00 23 2.74979139e+00 -2.51082678e+00 3.17031639e+00 24 -3.73851890e+00 1.19212554e+00 5.16205951e+00 25 -5.86986471e+00 -2.25427919e+00 2.40087949e+00 26 3.61580510e+00 5.44784886e+00 -3.27358845e+00 27 3.93892593e+00 -2.64063396e+00 5.09694433e+00 28 -3.96233286e+00 3.60439269e+00 2.43155156e+00 29 -4.48656249e+00 -1.99337316e+00 -3.11419982e+00 30 3.42092996e+00 4.56745723e+00 -6.84271524e-01 31 4.16415457e+00 3.47169209e-01 5.05801734e+00 32 -9.48067918e-01 4.28006346e+00 3.38391081e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -52.0964569739 Forces: 1 -1.99740073e+00 -5.90697903e+00 -4.24153254e+00 2 3.68846893e+00 4.32954793e+00 -4.40331756e+00 3 2.98765241e+00 -6.32738563e+00 3.74121287e+00 4 -7.28686177e-01 2.68696375e+00 8.83228438e-01 5 -1.95126815e+00 5.08828458e+00 2.05997132e+00 6 9.14287535e-01 4.01621572e+00 -4.14778155e+00 7 1.60636134e+00 -1.47863273e+00 2.24006715e+00 8 4.97248690e-01 3.38476427e+00 2.91841042e+00 9 -2.54125848e+00 -1.27670975e+00 2.83428409e+00 10 -5.47432962e+00 2.66142794e+00 1.16102052e+00 11 3.57183739e+00 -1.52262986e+00 -7.76762463e-01 12 -9.69887682e-02 6.12137207e+00 -2.84423592e+00 13 9.56040626e-01 -6.64600260e+00 -2.30516372e+00 14 7.02818861e+00 2.06565121e-01 1.32120195e+00 15 -2.68913523e+00 -1.69745428e+00 -2.05372579e+00 16 -1.35416233e+00 7.63198322e-01 6.11311027e+00 17 5.58381554e-01 -2.15018673e+00 3.13694231e+00 18 2.27845399e+00 -3.18871795e-01 2.88301891e+00 19 -3.56309590e+00 5.20819758e+00 -2.54070498e+00 20 -1.20644687e+00 -4.67464104e+00 5.41819043e-01 21 -4.53094583e+00 9.22677396e-01 -3.43515212e+00 22 -4.92250988e-01 -1.95086914e+00 -8.70723289e-01 23 6.97891515e+00 3.48495795e+00 6.33813682e-01 24 -4.65877503e+00 1.56654033e+00 2.49111913e+00 25 -1.51506957e+00 -1.06527821e+00 4.08664549e+00 26 2.80235345e+00 4.47460616e+00 -3.69664633e+00 27 5.08411101e+00 -4.17283568e+00 -7.26846326e-01 28 -4.97765866e+00 2.95410447e+00 2.14850285e-01 29 -4.28163220e+00 -1.88143561e+00 -2.89881400e+00 30 3.30504877e+00 -1.19889006e+00 2.60368693e-01 31 2.24148276e+00 -1.93451947e+00 -4.00575378e-02 32 -2.43972770e+00 -3.66610197e+00 -2.53962045e+00 MIXED STRUCTURE (pbc=False)-- Species = Al Ni (Configuration in file "config-F-AlNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 0.593527435889 Forces: 1 -6.19648744e+00 -3.15547650e+01 -3.61232611e+01 2 1.92137676e-01 -6.55758419e-01 -7.69974733e+00 3 4.46990246e+00 -5.92398931e+00 -4.89500860e-01 4 -2.00159372e+00 2.85556288e+01 3.30602836e+01 5 7.08915538e-01 -3.46376137e+00 -1.72299200e+00 6 6.76893897e+01 -5.26826755e+01 1.58264522e+01 7 5.13798526e-01 -2.20329406e+00 1.03016242e+00 8 1.03694600e-01 -3.68216540e+00 3.03833691e+00 9 -5.44953009e+00 -1.36697746e-01 -3.73883331e+00 10 1.54452546e+00 5.24220831e+00 -4.53196143e+00 11 3.07088374e-01 1.10755074e+00 3.18781924e+00 12 -1.30238373e+02 -1.92069046e+01 -1.34442135e+02 13 -6.14330535e+01 5.39983902e+01 -2.42490888e+01 14 1.81258899e+01 2.52289053e+00 -1.40285407e+01 15 8.43069852e+00 -2.28091352e+00 -5.19084512e+00 16 -2.00391985e+01 4.21690573e+00 9.07883251e+00 17 -3.36680838e+00 -1.12555204e+01 -6.19037375e+00 18 -1.25871779e+00 4.13535303e+00 -1.62861625e+00 19 -1.81663353e-01 -5.66498487e+00 5.78996376e+00 20 -4.85039349e+00 9.01332347e+00 9.56961333e+00 21 8.85295909e+00 -8.61604097e+01 -3.76794686e+01 22 9.91715561e+00 -9.52278490e+00 -2.18383676e+00 23 5.37356438e+00 -1.83805967e+00 4.44122028e+00 24 -7.48396518e+00 8.05575630e+01 3.83895689e+01 25 -4.32337212e+00 -8.74747487e-02 1.76716306e+00 26 1.30580114e+02 2.65667088e+01 1.33756993e+02 27 4.62736711e-02 2.28367799e+00 4.17748499e+00 28 -2.52618127e+00 2.05915941e+00 3.68206516e+00 29 -4.68710630e+01 -7.15596851e+01 -2.05090540e+01 30 4.57721392e+01 8.65044364e+01 1.18842472e+01 31 4.92745040e+00 -1.84752300e+00 8.07879683e+00 32 -1.13352961e+01 2.96357091e+00 1.36492510e+01 MIXED STRUCTURE (pbc=True)-- Species = Al Ni (Configuration in file "config-T-AlNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 28.939654163 Forces: 1 -1.54932476e+00 -3.02074526e+01 -3.70438061e+01 2 9.02737779e-01 6.34017847e-01 -1.65916420e+00 3 5.17148312e+00 -1.60692919e+00 -1.78482603e+00 4 5.18227268e+00 3.07375156e+01 3.29542252e+01 5 1.43291059e+00 -1.82066953e+00 2.90390703e+00 6 6.29098771e+01 -5.21182137e+01 1.69230762e+01 7 -5.11328398e+00 -1.66605603e-01 3.85358686e+00 8 -2.48950990e-01 -3.75706986e+00 2.68288928e+00 9 -2.95799332e+00 -2.37803699e-01 -5.13132604e-01 10 2.05435867e-02 3.60475433e+00 1.60254822e+00 11 -7.24739950e-01 9.30559340e-01 2.68197942e+00 12 -1.26566448e+02 -2.39502119e+01 -1.33713240e+02 13 -5.96810567e+01 5.38302802e+01 -2.11470239e+01 14 1.31106921e+01 -4.14998722e-01 -1.69379478e+01 15 -6.09233958e+00 2.93428547e+00 -1.33069439e+01 16 -2.04519255e+01 1.80774427e+00 9.05091860e+00 17 -1.04518852e+00 -6.84042483e+00 -6.26611801e+00 18 -1.64295265e+00 3.69172433e+00 -1.59189174e+00 19 -2.59592139e+00 -2.89362158e+00 1.18830470e+00 20 -1.20541450e+00 9.04530404e+00 7.02889516e+00 21 9.13459225e+00 -6.94702527e+01 -4.73208876e+01 22 4.47952868e+00 -8.99746424e+00 -2.25907338e+00 23 1.05498391e+00 -4.28137841e+00 4.74468984e+00 24 -6.99210698e+00 8.00687958e+01 3.60840839e+01 25 1.42525527e+01 -5.87559953e+00 6.80579619e+00 26 1.30181011e+02 2.11686652e+01 1.33328360e+02 27 -2.47599080e-01 2.40969747e+00 -1.89261482e+00 28 -2.71255317e+00 9.73485407e-01 1.64484500e+00 29 -4.67931898e+01 -7.08712456e+01 -2.02915203e+01 30 4.54098917e+01 8.39896100e+01 1.20706910e+01 31 2.50392179e+00 4.45677087e-01 8.78219115e+00 32 -9.12601026e+00 -1.27621746e+01 2.13972026e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==27657== Memcheck, a memory error detector ==27657== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==27657== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==27657== Command: python runner2.py EAM_Dynamo_PurjaPun_Mishin_NiAl__MO_751354403791_004 ==27657== ==27657== ==27657== HEAP SUMMARY: ==27657== in use at exit: 4,107,763 bytes in 5,849 blocks ==27657== total heap usage: 72,175 allocs, 66,326 frees, 92,557,853 bytes allocated ==27657== ==27657== LEAK SUMMARY: ==27657== definitely lost: 0 bytes in 0 blocks ==27657== indirectly lost: 0 bytes in 0 blocks ==27657== possibly lost: 172,751 bytes in 105 blocks ==27657== still reachable: 3,935,012 bytes in 5,744 blocks ==27657== suppressed: 0 bytes in 0 blocks ==27657== Rerun with --leak-check=full to see details of leaked memory ==27657== ==27657== For counts of detected and suppressed errors, rerun with: -v ==27657== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2403 from 124) ================================================================================ 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.