!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Onat_Durukanoglu_CuNi__MO_592013496703_004 Supported species : Cu Ni 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 = 6.40057287749 Forces: 1 -2.29727846e+00 -5.73965244e+00 -6.07356996e+00 2 -6.80698058e+00 1.11853473e+01 -6.60392287e+00 3 3.48815101e-01 -7.99880229e+00 -1.56619428e+00 4 -3.23927963e+00 4.61374285e+00 4.22299017e+00 5 8.61202706e+00 -1.45071216e+01 -8.34554157e-01 6 2.56517367e+00 2.80926778e+00 -5.06908709e+00 7 4.49398640e+00 -2.06935257e+01 -1.80578483e+01 8 -6.54769068e+00 -6.93512815e+00 -6.69838055e+00 9 -9.20464344e+00 -5.25765764e+00 -1.30609263e+01 10 -3.52838595e+00 1.52728287e+01 -1.48471178e+01 11 -4.27424088e+00 -1.17671303e+01 1.12699258e+01 12 -6.06445680e+00 8.60940187e+00 3.15244323e+00 13 -2.77224773e+00 -1.00503740e+01 -2.93797977e+01 14 4.84396363e+00 6.66686472e+00 -3.99433398e+00 15 2.63565172e+01 -4.65260926e+00 5.78852898e+00 16 3.58214180e+00 2.08247985e+01 1.04907342e+01 17 -7.63752738e+00 -2.95880242e+00 -3.30765614e+00 18 -5.93123672e+00 6.17799205e+00 5.86170820e+00 19 3.13268660e+00 -6.53135961e+00 4.33061047e+00 20 -2.42385016e+00 5.58189695e+00 3.57194686e+00 21 -8.31706078e+00 -9.81001066e+00 3.31617437e+00 22 1.41096020e+01 1.59423223e+01 1.54505725e+01 23 5.61749357e+00 -2.19849714e+00 5.06838639e+00 24 -7.95090299e-01 5.63152751e+00 4.54876691e+00 25 -6.55085768e+00 -6.71245257e+00 2.24103610e-01 26 -4.59210526e+00 1.35475217e+01 -7.28657915e+00 27 8.56140644e+00 -2.34129408e+01 8.80131705e+00 28 -1.77175773e+01 1.56235437e+01 3.63932823e+00 29 -5.76979651e+00 -6.04833922e+00 6.36376683e+00 30 5.44172198e+00 9.49396104e+00 1.80019775e+00 31 1.04645089e+01 -6.75006679e+00 8.29100868e+00 32 6.34026196e+00 1.00434535e+01 1.05874581e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 26.3025558015 Forces: 1 1.48764830e+01 -1.15056892e+01 2.41244450e+00 2 -1.80281956e+01 1.36804596e+01 9.58305467e+00 3 1.32726721e-01 9.98588542e-01 -4.23529334e-01 4 9.13846083e+00 8.84470059e+00 -1.87438198e+00 5 1.45321596e+01 -4.88470469e+00 4.16882136e+00 6 -1.36900015e+01 2.03263339e+01 1.26341318e+01 7 -2.35103248e+00 -1.97614108e+01 -1.82881693e+01 8 -6.51203104e+00 -6.78304489e+00 -6.67066673e+00 9 -1.63645972e+01 -1.50950696e+01 9.00550857e+00 10 -1.03427945e+01 4.07229364e+00 -8.14921896e+00 11 -3.97819214e+00 -1.14306949e+01 1.11595850e+01 12 4.41971809e+00 3.35820805e+00 7.31926294e+00 13 -2.49626633e+00 -1.16768295e+01 -2.43502858e+01 14 -7.43471145e+00 4.50211552e+00 -8.49405976e+00 15 2.14334119e+01 -4.90339554e+00 5.69134318e+00 16 4.86404325e+00 1.57254587e+01 1.10363043e+01 17 8.65273303e+00 -9.78778980e+00 -2.36432911e+00 18 -5.68198267e+00 6.16953995e+00 5.70379732e+00 19 2.98278234e+00 2.63667545e+00 3.88122596e+00 20 8.24860138e+00 1.59769255e+01 -4.29295325e+00 21 -8.49337414e+00 -4.44301705e+00 3.54412088e+00 22 -2.38878524e+00 2.45528001e+01 1.85183146e+01 23 -5.84635379e+00 -1.88379956e+01 -1.20795112e+01 24 9.84740197e+00 8.66406251e+00 -1.57854498e+01 25 -1.70466084e+00 -8.71836818e+00 3.45896953e-01 26 -3.45913350e+00 4.06509073e+00 -9.43114645e+00 27 1.78864482e+01 -2.39684630e+01 -7.74008855e+00 28 -1.96664461e+01 1.88447745e+01 -5.32804846e+00 29 -5.71849248e+00 -5.85641027e+00 6.03677114e+00 30 -9.86410996e-01 4.49311573e+00 3.93138035e+00 31 8.98071486e+00 -7.69145940e+00 6.99677411e+00 32 9.14777685e+00 8.43319940e+00 3.30310108e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -7.29101510405 Forces: 1 -5.12210122e+00 -1.03103634e+00 -4.95441227e+00 2 -2.48386541e+00 -8.73173993e+00 -1.36766452e+01 3 -1.04372341e+00 -6.85924256e+00 2.01891935e+00 4 -2.21485893e+01 -3.67026323e+00 -1.54223785e+01 5 -7.30095910e+00 -8.07702619e+00 -1.37543896e+01 6 6.01239918e+00 5.40141474e+00 -9.10447571e+00 7 8.48546469e+00 -7.18523893e+00 1.33265934e+01 8 8.84751559e+00 1.62396080e+00 1.94563061e+00 9 -1.31996827e+01 5.68122485e-01 -7.51543707e+00 10 -1.37948611e+01 2.16348999e+01 -5.91188506e+00 11 -1.27359744e+00 -4.58304796e+00 -1.70236902e+00 12 -7.12642456e+00 7.68979760e+00 3.31234404e+00 13 1.97372966e+01 -1.00151491e+01 -9.83524342e+00 14 2.48093331e+00 5.71168093e+00 -3.62284257e+00 15 3.95333414e+00 3.61237694e+00 -2.13880056e-01 16 2.13477018e+01 8.27405834e+00 -1.52355614e+01 17 -5.67658862e+00 -7.89437159e+00 4.11657976e+00 18 2.16692400e+01 -1.46928693e+01 1.34532292e+01 19 -6.70546582e+00 -1.93395021e+00 1.42846608e+01 20 -2.29586482e+00 -2.91329703e-01 2.59909748e+00 21 1.05424020e+01 -1.43648968e+00 -8.21882006e+00 22 1.06161268e+01 -7.67142997e+00 6.66131138e+00 23 -8.99571699e-01 7.67273235e-01 -8.37111893e-01 24 5.58145075e+00 -1.27137128e+01 9.86256405e+00 25 -1.63331679e+01 1.17416057e+01 3.15081701e+00 26 -1.70499572e+01 1.08426301e+01 2.14374983e+01 27 -6.18190398e+00 6.06141846e+00 8.97230244e+00 28 1.06996117e-01 2.24052384e+00 1.22051401e+00 29 3.39025868e+00 6.44214460e+00 1.96743930e+00 30 3.97401532e+00 4.03205112e+00 -8.92717281e+00 31 9.75821342e+00 -7.94780126e+00 9.04775914e+00 32 -7.86702417e+00 8.09073990e+00 1.55536443e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -26.8404522521 Forces: 1 4.71990137e+00 -3.15732870e+00 6.77511317e+00 2 -1.79369098e+00 -1.19135179e+01 -4.72056491e+00 3 -1.26199677e+00 -2.65598944e+00 2.56939978e+00 4 5.16819771e+00 -8.88865049e+00 -2.32304883e+01 5 -9.75462223e+00 -3.09684004e+00 -9.38340211e+00 6 -5.54351333e+00 1.35809059e+01 5.09676727e+00 7 6.21912790e+00 -2.38183506e+00 1.34488663e+01 8 8.34551726e+00 2.01940023e+00 2.23834752e+00 9 1.59505407e+00 -3.90498259e-01 -8.44461096e+00 10 -1.30099953e+01 1.89509593e+01 -2.35306024e+00 11 -1.10669706e+00 -4.74206253e+00 -1.54651852e+00 12 3.04668422e+00 1.74916995e+00 8.50037736e+00 13 2.02622677e+01 -6.74523981e+00 1.51114979e+01 14 -6.48547900e+00 1.53481651e+01 6.45071108e+00 15 -1.00217326e+01 6.91754258e+00 2.54306974e+00 16 1.89864788e+01 -1.87870941e+00 -1.58067591e+01 17 -3.93963876e+00 1.96033309e+00 3.30005525e+00 18 2.15762301e+01 -1.40867661e+01 1.27581899e+01 19 -9.74424624e+00 4.20564366e+00 1.29419368e+01 20 7.39656747e+00 1.11691297e+01 -1.25668303e+01 21 1.16193878e+01 9.06429981e+00 -6.15804557e+00 22 -1.05206078e+01 -5.85925433e+00 1.90588105e+01 23 -1.76991366e+01 5.08868672e-01 -1.23890087e+01 24 7.77369836e+00 -1.97620341e+01 -2.14142808e-01 25 -4.78058230e+00 5.08349735e+00 2.29097289e+00 26 -1.60408400e+01 2.20293132e+00 1.94674708e+01 27 -1.36323473e+01 6.30182508e+00 -8.91073905e+00 28 1.92957876e+01 -8.00110132e+00 4.67121871e+00 29 2.98907988e+00 6.11840089e+00 1.67833091e+00 30 -1.48856644e+01 5.11423009e+00 -1.75509712e+01 31 6.14028662e+00 -2.08518382e+01 -9.61992952e+00 32 -4.91347616e+00 4.11636293e+00 -6.00606465e+00 MIXED STRUCTURE (pbc=False)-- Species = Cu Ni (Configuration in file "config-F-CuNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 40.1787895565 Forces: 1 -4.76710392e+00 -7.29019684e+00 -4.60426959e+00 2 1.64990037e+01 -6.42609489e+00 -1.99267971e+01 3 -1.97190112e+01 -9.04300862e+00 -7.46709404e-02 4 -2.81685208e+01 -8.71034596e+00 4.34811932e+00 5 3.52288480e+00 -6.08636936e+00 -1.36570567e+01 6 4.26104073e+00 7.32106422e+00 -1.21488909e+01 7 1.29342837e+01 -1.75755090e+01 4.36314461e+00 8 -2.08446964e+01 9.02410098e+00 -2.68301922e+01 9 -9.38720199e+00 5.08326210e+00 -8.34172214e+00 10 -2.04165656e+01 9.67323994e+00 -2.66179735e+01 11 1.20696751e+01 1.71508782e+01 -2.93116239e+01 12 -1.00027764e+01 1.13719508e+01 -6.46884684e+00 13 5.22899268e+00 -1.01529260e+01 -1.20210305e+01 14 1.75602269e+00 2.14082970e+00 -2.51972893e+00 15 1.19850465e+01 1.31807189e+00 -1.06293993e+01 16 1.97511398e+01 1.17844374e+01 2.44655898e+01 17 -7.98514261e+00 -1.73637857e+01 -1.50422495e+01 18 6.87496571e+00 -2.49729247e+01 2.34438238e+01 19 1.47038029e+01 -6.84141604e+00 1.04681041e+01 20 -1.17219520e+01 1.84663413e+01 1.13084675e+01 21 4.41362803e+00 -1.54722891e+01 1.66722017e+01 22 2.92026863e+01 -3.95258065e+00 2.83975359e+01 23 1.97617974e+00 -2.08779707e+00 1.10076086e+00 24 -5.81211167e+00 -1.64751528e+00 4.94061364e+00 25 -3.61355523e+01 -3.88432046e+00 1.15854888e+01 26 1.58850748e+01 2.19163986e+01 -2.18119153e+00 27 9.69515717e+00 -1.47406411e+01 1.46656772e+01 28 -1.45371130e+01 1.16134129e+01 1.03149015e+01 29 6.36441338e+00 1.17817057e+01 1.35192098e+01 30 1.26856727e+00 7.57388636e+00 5.94327602e+00 31 6.64733417e+00 6.94807910e+00 3.52578726e+00 32 4.45784885e+00 3.08006170e+00 1.31294166e+00 MIXED STRUCTURE (pbc=True)-- Species = Cu Ni (Configuration in file "config-T-CuNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 21.9550645724 Forces: 1 1.57218221e+01 -1.28202114e+01 -5.89047889e+00 2 1.64259337e+01 -6.34011962e+00 -1.77186756e+01 3 -1.95344360e+01 -2.28664385e+00 5.10010109e-01 4 -2.22521559e+01 -8.08270250e+00 4.62818021e+00 5 5.46005985e+00 9.74118289e+00 -8.96901392e+00 6 -1.04797023e+01 1.84005648e+01 -6.52587223e+00 7 5.48377772e+00 -4.05934273e+00 4.52667868e+00 8 -2.09628008e+01 9.10257244e+00 -2.62978344e+01 9 -7.88830376e+00 1.67618499e+00 -3.01563092e+00 10 -3.19172145e+01 -1.05932283e+00 -1.44997980e+01 11 1.18040586e+01 1.68037024e+01 -2.89620123e+01 12 1.56286617e+00 7.98102688e+00 -5.28562639e+00 13 5.05761892e+00 -1.01018397e+01 -6.17612648e+00 14 -4.33380740e+00 -5.52900067e+00 -6.59860091e+00 15 5.01226805e+00 3.50835599e-01 -1.12442327e+01 16 1.97398368e+01 3.34325649e+00 2.41060445e+01 17 -8.43148586e+00 -8.58890785e-01 -1.61212632e+01 18 7.04405815e+00 -2.44390598e+01 2.25818704e+01 19 1.54052028e+01 -2.33356073e+00 1.00795983e+01 20 -3.67425864e+00 1.32396542e+01 8.81454051e+00 21 3.38148326e+00 -8.74007537e+00 1.78846889e+01 22 2.53080013e+01 -3.67840182e+00 2.68083431e+01 23 5.40377167e+00 8.36419787e-01 -8.35497265e+00 24 -6.91687693e+00 -2.53346876e+00 -6.85586974e-01 25 -2.92370212e+01 -4.76565600e+00 1.17564389e+01 26 1.87339751e+01 1.04216872e+01 -4.03116885e+00 27 1.16366730e+01 -1.44461220e+01 1.05462546e+01 28 -1.30131961e+01 5.69529209e+00 1.38825255e+01 29 5.82090141e+00 1.11721368e+01 1.29938644e+01 30 -4.77279508e+00 -5.32437491e+00 1.26544821e+01 31 -1.15224181e+00 1.24694253e+01 3.05903802e+00 32 5.56398764e+00 -3.83514838e+00 -1.44556639e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==24004== Memcheck, a memory error detector ==24004== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==24004== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==24004== Command: python runner2.py EAM_Dynamo_Onat_Durukanoglu_CuNi__MO_592013496703_004 ==24004== ==24004== ==24004== HEAP SUMMARY: ==24004== in use at exit: 4,107,763 bytes in 5,849 blocks ==24004== total heap usage: 70,875 allocs, 65,026 frees, 89,754,705 bytes allocated ==24004== ==24004== LEAK SUMMARY: ==24004== definitely lost: 0 bytes in 0 blocks ==24004== indirectly lost: 0 bytes in 0 blocks ==24004== possibly lost: 172,751 bytes in 105 blocks ==24004== still reachable: 3,935,012 bytes in 5,744 blocks ==24004== suppressed: 0 bytes in 0 blocks ==24004== Rerun with --leak-check=full to see details of leaked memory ==24004== ==24004== For counts of detected and suppressed errors, rerun with: -v ==24004== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2417 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.