!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Zope_Mishin_TiAl__MO_117656786760_004 Supported species : Al Ti 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 = -27.7618627263 Forces: 1 -1.95102235e+00 -2.10367455e+00 -2.58474764e+00 2 -9.11778666e-01 1.82615433e+00 -4.42878314e+00 3 1.04169293e+00 -3.85492443e+00 2.39685208e-01 4 -3.60410402e+00 1.62802838e+00 1.10020841e+00 5 1.72868322e+00 -4.65210007e+00 -1.70390030e+00 6 2.13735692e+00 1.19157728e+00 -2.86000863e+00 7 2.26438493e+00 -5.69590869e+00 -3.64019368e+00 8 -2.58157331e+00 -1.48317624e+00 -1.22253431e-01 9 -4.21016633e+00 -1.94649450e+00 -5.46388593e+00 10 -2.26194055e-01 6.80741597e+00 -5.76808795e+00 11 -3.06451685e+00 -5.34254040e+00 3.00956732e+00 12 -4.85335713e+00 3.99260654e+00 1.42215607e+00 13 4.35882577e+00 -2.36008174e+00 -7.88017433e+00 14 1.50620664e+00 1.36039940e+00 -1.61009779e+00 15 6.52350190e+00 -8.02393243e-01 -3.02882034e+00 16 1.97884757e+00 7.83158175e+00 3.54283489e+00 17 -4.87295708e+00 -2.79864193e+00 -1.16118723e+00 18 1.44411728e+00 3.10726800e+00 -1.65853606e+00 19 1.22118972e+00 -4.86536165e+00 3.53999874e+00 20 -3.06528649e+00 2.45759298e+00 3.08063302e+00 21 -2.16638596e+00 -4.59034466e+00 8.74776452e-01 22 6.04507752e+00 3.21536982e+00 2.88000549e+00 23 1.83070930e+00 -8.43757254e-01 2.77002608e+00 24 8.60009609e-01 1.72533860e+00 3.48156091e+00 25 -4.57703937e+00 -3.11642224e+00 -1.15142717e+00 26 1.43727964e+00 6.22311225e+00 -2.22180172e+00 27 1.75383512e+00 -5.59125167e+00 4.96581859e+00 28 -5.80198240e+00 4.12926208e+00 2.99282550e+00 29 -2.95782871e+00 -2.40906294e+00 2.65386131e+00 30 3.44719721e+00 5.43477806e+00 4.22421385e-01 31 3.79912715e+00 -2.53667900e+00 4.45851657e+00 32 1.46615031e+00 4.06232977e+00 3.84900938e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 107.224373923 Forces: 1 2.94896670e+00 -1.88875362e+00 1.28265035e+00 2 -3.17608116e+00 2.16461410e+00 2.65615051e+00 3 -1.46726726e-01 1.86789496e+00 5.60616162e-01 4 2.54146586e+00 2.84181494e+00 -4.66264910e-01 5 3.13396486e+00 -1.04876423e+00 5.45472097e-01 6 -3.30661211e+00 4.92807482e+00 7.44512840e-01 7 -2.46026572e+00 -4.08217298e+00 -3.51605739e+00 8 -2.44864360e+00 -1.77896279e+00 -2.89519443e-01 9 -4.27887063e+00 -4.01792628e+00 1.06823603e+00 10 -8.95340989e-01 2.95320341e+00 -1.98688928e+00 11 -3.51301605e+00 -4.94543392e+00 2.57455525e+00 12 -7.65734812e-01 9.25075510e-01 1.37741097e+00 13 5.05866844e+00 -2.71850932e+00 -3.94134794e+00 14 -2.40554173e+00 -1.05400304e-02 -1.25454067e+00 15 3.02917825e+00 -2.49954783e-01 -2.86354785e+00 16 2.59856700e+00 3.92262571e+00 3.68558537e+00 17 1.06572808e+00 -2.41886131e+00 -8.78839856e-01 18 1.41014075e+00 2.75298245e+00 -1.36571202e+00 19 5.29023300e-01 -3.85747160e-01 9.23215854e-01 20 2.50241304e+00 4.95983078e+00 -1.16153827e+00 21 -2.01244062e+00 -9.45059586e-01 1.77316620e+00 22 1.49965053e-01 4.80226219e+00 3.43443471e+00 23 -4.48652073e+00 -4.03049733e+00 -6.28231542e-01 24 3.71724080e+00 2.30912781e+00 -3.98874944e+00 25 -2.59514083e-01 -3.47402320e+00 -8.36160306e-01 26 1.95689805e+00 7.13337018e-01 -2.05532326e+00 27 2.47160826e+00 -5.55741632e+00 -1.58956594e+00 28 -4.87508134e+00 3.21760424e+00 -2.45176693e-01 29 -2.40802824e+00 -2.11503141e+00 2.83977409e+00 30 2.77634448e-01 1.91314925e+00 8.98772304e-01 31 1.26700196e+00 -2.54468533e+00 2.45588897e+00 32 2.77995370e+00 1.94074242e+00 2.47023119e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ti (Configuration in file "config-F-Ti.xyz") ----------------------------------------------------------------------------------------------------- Energy = 49.4693057222 Forces: 1 -5.32958692e+00 -7.23097207e+00 -8.45263557e+00 2 -7.65603487e+00 -3.88515521e+00 -2.83650106e+01 3 8.98720198e+00 -2.67581950e+01 -1.40259644e+01 4 -2.40529105e+01 2.34893049e+01 -1.90438549e+01 5 -2.58479397e+00 -1.12629140e+01 -1.23633845e+01 6 1.43633317e+01 -8.06429669e+00 -1.49905646e+01 7 1.87289200e+01 -5.01924383e+00 -9.08848823e+00 8 1.66180146e+01 -9.82479167e+00 8.44203786e+00 9 -4.45792685e+00 -9.03047685e-01 -4.47201689e+00 10 -1.22187637e+00 4.41009562e+00 -6.84629221e+00 11 -3.12068343e+01 1.23528921e+01 5.56990275e+00 12 -7.34262096e+00 5.59195467e+00 -2.12112971e+00 13 -5.79057005e+00 9.15315919e+00 -3.47851852e+01 14 3.61539429e+00 4.50821850e+00 -4.41819231e+00 15 2.47295243e+01 9.51526266e+00 1.94857444e+01 16 1.43104478e+01 1.44674259e+01 -1.35604054e+01 17 -2.72363779e+01 -3.82043337e+01 2.12607347e+01 18 1.95556616e+01 2.53933512e+01 -4.23925688e+00 19 8.77438397e+00 -2.28634972e+01 2.45429293e+01 20 -1.97199181e+01 7.23602025e+00 1.44628725e+01 21 -1.03275049e+01 -1.51606859e+01 1.24160154e+01 22 1.55687462e+01 9.94827901e+00 -1.05783311e+01 23 1.39078798e+01 -2.35024338e+01 1.02138003e+01 24 -1.61803031e+01 1.48228011e+01 1.37075878e+01 25 -8.37488517e+00 1.48570488e+00 -3.17408412e+00 26 -1.22532800e+01 1.13560567e+01 1.83932322e+01 27 1.12301443e+01 -7.72052173e+00 7.60127261e+00 28 -9.84314166e+00 1.21089521e+01 3.28333460e+00 29 1.24852730e+01 6.05870758e+00 2.27175810e+01 30 1.34816195e+01 6.09106985e+00 -1.06064612e+01 31 1.23403828e+01 -5.37545286e+00 5.17173934e+00 32 -1.51183603e+01 7.78628501e+00 1.38624732e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ti (Configuration in file "config-T-Ti.xyz") ----------------------------------------------------------------------------------------------------- Energy = 372.840114274 Forces: 1 4.12467316e+00 -1.67029769e+01 2.36015010e+01 2 -5.33117239e+00 -3.79886237e+00 -1.89194208e+01 3 3.73221455e+00 -6.02256993e-01 -2.43993360e+01 4 -4.82482599e+00 2.82377528e+01 -1.74796072e+01 5 -2.79873752e+01 -5.40218589e+00 2.37989883e+01 6 1.59964741e+00 -1.79408594e+01 1.59247351e+01 7 2.93872916e+00 -4.31014373e+00 -9.95633638e+00 8 1.51249398e+01 -6.50872876e+00 9.80924472e+00 9 3.82586942e+01 -8.58346751e+00 4.39662308e+01 10 7.83588013e+00 6.74083560e+00 1.53619133e+01 11 -2.88142770e+01 1.21913043e+01 8.14783237e+00 12 -1.94040356e+00 -3.29003775e+00 9.41059726e-01 13 -8.03627114e+00 1.34773757e+01 -2.00362641e+01 14 1.78222674e+01 -6.45424339e+00 2.94141877e+01 15 1.22975473e+01 8.82301338e+00 2.24910461e+01 16 1.49904128e+01 -4.09256510e+00 -1.72862505e+01 17 -1.85347287e+01 -3.07767993e+01 2.25858794e+01 18 1.64331342e+01 2.63536437e+01 -5.62133134e+00 19 1.20217988e+01 -1.53501858e+01 9.20824712e+00 20 1.19678890e+01 2.44490869e+01 -7.68171436e+00 21 -1.88343269e+01 2.73647474e+01 8.03170544e+00 22 -4.10483076e+00 1.01826716e+01 -1.95012795e+01 23 1.14750076e+01 -1.78505295e+01 -2.24116407e+01 24 -2.80564630e+01 2.04376817e+01 -2.03158871e+01 25 -6.09952737e-01 2.44968500e+00 -3.94570760e+00 26 -1.62852066e+01 -1.85906289e+01 2.75737200e+01 27 1.50523309e+01 -1.31673792e+01 -1.08760080e+01 28 -4.26197010e-01 2.77930983e+01 -2.41279918e+01 29 1.17167873e+01 6.05502669e+00 1.82986707e+01 30 2.78661236e+01 -2.99338958e+01 -9.59165250e-01 31 -3.47756999e+01 -6.73423379e+00 -4.18049910e+01 32 -2.66963462e+01 -4.46594276e+00 -1.38320301e+01 MIXED STRUCTURE (pbc=False)-- Species = Al Ti (Configuration in file "config-F-AlTi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 536.189592323 Forces: 1 -8.24110992e+01 -5.09445431e+01 -8.09441362e+01 2 1.02325750e+00 -1.38102062e+01 -6.29012731e+01 3 4.87530063e+01 -1.55659112e+01 5.98581089e+01 4 -4.01075393e+01 1.25677720e+02 -2.01837145e+02 5 3.00961000e+01 -3.49381305e+01 -3.83543917e+01 6 1.09162499e+01 2.42219560e+01 -2.68648515e+01 7 6.90623259e+00 -2.35452979e+01 2.15553311e+01 8 6.87738618e+01 -1.80649913e+02 -1.99983637e+02 9 -1.79982129e+01 3.38006541e+00 -7.51747489e+00 10 -6.79812366e+01 1.01398955e+02 -8.64321682e+00 11 -1.13317239e+02 2.51502073e+02 -4.14355769e-01 12 -2.26413965e+02 7.71624057e+01 -1.93358322e+02 13 1.10043405e+02 -1.14610381e+02 -7.15312820e+01 14 1.51439756e+01 3.78627177e+01 -5.92023241e+01 15 3.35909911e+01 -5.57305497e+01 4.26262886e+01 16 -1.08874593e+02 4.55356470e+01 -5.60763047e+01 17 -5.84714550e+01 -1.95155890e+02 1.88701854e+02 18 -7.51950794e+01 -1.90543259e+02 1.01014921e+02 19 1.64026578e+02 -1.71375885e+02 2.75917898e+01 20 -2.00125688e+02 1.42409289e+02 1.12910272e+01 21 4.09554899e+01 -8.78032380e+01 4.36148490e+01 22 6.96563623e+01 -5.66402041e-01 3.17009932e+01 23 6.95034751e+00 -6.35068463e+00 1.37476425e+00 24 -3.89409189e+01 -6.97885177e+01 2.95064130e+01 25 -3.89030485e+01 7.59310749e+01 4.69082512e+01 26 1.65499784e+02 -4.70353311e+01 1.93214119e+02 27 -1.05699140e+01 2.53865279e+01 4.00391728e+01 28 -9.65762527e+00 5.77847177e+00 2.41846122e+00 29 1.32369371e+02 2.53158051e+02 3.27573781e+01 30 8.85748409e+01 1.12607638e+01 9.37282526e+01 31 7.29648365e+01 5.20347303e+01 5.61910876e+00 32 2.27229246e+01 2.57136930e+01 3.41076302e+01 MIXED STRUCTURE (pbc=True)-- Species = Al Ti (Configuration in file "config-T-AlTi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 881.133886782 Forces: 1 -1.68382276e+01 -8.08761018e+01 -8.13667569e+01 2 1.69543382e+01 -1.47495642e+01 -9.85423007e+00 3 4.66584594e+01 3.26704490e+00 6.47762479e+01 4 -1.28284352e+01 1.33599130e+02 -2.05983708e+02 5 5.52413172e+01 -3.47280756e+01 4.17872008e+00 6 -7.65519726e+01 1.46825536e+02 7.22060061e+01 7 7.05176891e-01 9.48234835e+01 -7.19926512e+01 8 6.59588693e+01 -1.81062828e+02 -1.98763848e+02 9 -7.71234768e+00 -1.61340046e+01 1.26521581e+02 10 -7.21860049e+01 9.09195890e+01 1.37609304e+00 11 -1.13448216e+02 2.49089947e+02 -1.49276770e+00 12 -1.95560461e+02 5.50079061e+00 -1.90656656e+02 13 1.07981746e+02 -1.06022384e+02 -4.02879180e+01 14 -6.60627773e+00 3.82344805e+01 -1.43078803e+01 15 2.17707848e+01 -4.95093183e+01 4.16554353e+01 16 -1.04812838e+02 3.69594067e+01 -5.56057209e+01 17 -5.53571449e+01 -1.58786478e+02 2.15229965e+02 18 -7.52309968e+01 -1.91461247e+02 1.01360505e+02 19 1.50086859e+02 -1.53479839e+02 -1.97377243e+01 20 -2.02757057e+02 7.42229925e+01 -7.79061653e+01 21 -1.26922881e+01 1.84920032e-01 3.91251407e+01 22 5.60906389e+01 8.50173920e-02 3.78798626e+01 23 1.34018472e+01 -7.22997681e+01 -9.67707832e+01 24 -3.80839738e+01 -6.40306046e+01 1.49735626e+01 25 -3.35937633e+01 7.42389043e+01 4.98265836e+01 26 1.64349246e+02 -5.05639188e+01 1.93523776e+02 27 -1.08951224e+01 2.79618730e+01 3.86439218e+00 28 1.46653333e+01 7.98635650e+01 -9.08874520e+01 29 1.32146041e+02 2.53031670e+02 3.59461787e+01 30 1.07015109e+02 -1.82573840e+02 1.90428417e+02 31 5.89582782e+01 3.54887182e+01 -5.06441931e+01 32 2.31710824e+01 1.19809026e+01 1.33859876e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==25478== Memcheck, a memory error detector ==25478== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==25478== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==25478== Command: python runner2.py EAM_Dynamo_Zope_Mishin_TiAl__MO_117656786760_004 ==25478== ==25478== ==25478== HEAP SUMMARY: ==25478== in use at exit: 4,107,763 bytes in 5,849 blocks ==25478== total heap usage: 87,997 allocs, 82,148 frees, 93,899,245 bytes allocated ==25478== ==25478== LEAK SUMMARY: ==25478== definitely lost: 0 bytes in 0 blocks ==25478== indirectly lost: 0 bytes in 0 blocks ==25478== possibly lost: 172,751 bytes in 105 blocks ==25478== still reachable: 3,935,012 bytes in 5,744 blocks ==25478== suppressed: 0 bytes in 0 blocks ==25478== Rerun with --leak-check=full to see details of leaked memory ==25478== ==25478== For counts of detected and suppressed errors, rerun with: -v ==25478== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2399 from 123) ================================================================================ 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.