!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 and Daniel S. Karls ----------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000 Supported species : Al Cu 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 = 81.81648876857327 Forces: 1 -5.60108033e+00 -6.60589052e+00 -6.85002679e+00 2 -1.48318987e+00 3.24657708e+00 -9.78575913e+00 3 3.87847106e+00 -1.02483632e+01 -8.10624060e-01 4 -8.71455672e+00 1.57290987e+00 4.07836511e+00 5 -1.78769751e+00 -1.23665735e+01 -8.59059818e+00 6 9.53846339e+00 2.78842867e+00 -1.17742989e+01 7 9.37789944e+00 -1.10487126e+01 6.64897269e-01 8 -2.94281098e+00 -3.91904355e+00 2.03287285e+00 9 -5.40033329e+00 -3.29351751e+00 -1.23880563e+01 10 2.15508563e+00 1.11657663e+01 -1.11040748e+01 11 -4.83608166e+00 -6.69929003e+00 -4.20584750e+00 12 -1.22403862e+01 1.12111381e+01 2.48054369e+00 13 -2.68118797e-01 -2.64060838e+00 -1.54076334e+01 14 7.48578256e+00 9.59971058e+00 -6.63639262e+00 15 1.45605678e+01 -4.64570943e+00 5.27659488e-01 16 2.11727219e+00 1.67847085e+01 -2.88806034e+00 17 -1.50487085e+01 -7.78336703e+00 -3.58398693e+00 18 9.31223528e-01 2.00784155e+00 -1.17127876e+00 19 3.12037068e+00 -1.49068636e+01 9.38509526e+00 20 -7.73919588e+00 8.16274792e+00 8.57298852e+00 21 -6.01679081e+00 -1.09828485e+01 3.70879203e-01 22 1.21854474e+01 7.03452420e+00 1.83161584e+00 23 5.38173116e+00 -2.53595721e+00 9.78088305e+00 24 5.54273802e+00 1.30521386e+00 9.48094437e+00 25 -1.45410149e+01 -6.51993509e+00 8.98419116e-01 26 -6.70368737e-01 1.97548519e+01 -1.27743671e+00 27 -3.69684044e+00 -5.95731581e+00 1.38153358e+01 28 -1.01925035e+01 6.57058837e+00 8.21297752e+00 29 4.16074056e+00 -6.67837094e+00 3.05222227e+00 30 6.39452123e+00 1.06497540e+01 1.03618672e-01 31 9.84941509e+00 -6.29028677e+00 9.00957665e+00 32 4.49994831e+00 1.12678927e+01 1.21751798e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 81.81648876857327 Forces: 1 -5.60108033e+00 -6.60589052e+00 -6.85002679e+00 2 -1.48318987e+00 3.24657708e+00 -9.78575913e+00 3 3.87847106e+00 -1.02483632e+01 -8.10624060e-01 4 -8.71455672e+00 1.57290987e+00 4.07836511e+00 5 -1.78769751e+00 -1.23665735e+01 -8.59059818e+00 6 9.53846339e+00 2.78842867e+00 -1.17742989e+01 7 9.37789944e+00 -1.10487126e+01 6.64897269e-01 8 -2.94281098e+00 -3.91904355e+00 2.03287285e+00 9 -5.40033329e+00 -3.29351751e+00 -1.23880563e+01 10 2.15508563e+00 1.11657663e+01 -1.11040748e+01 11 -4.83608166e+00 -6.69929003e+00 -4.20584750e+00 12 -1.22403862e+01 1.12111381e+01 2.48054369e+00 13 -2.68118797e-01 -2.64060838e+00 -1.54076334e+01 14 7.48578256e+00 9.59971058e+00 -6.63639262e+00 15 1.45605678e+01 -4.64570943e+00 5.27659488e-01 16 2.11727219e+00 1.67847085e+01 -2.88806034e+00 17 -1.50487085e+01 -7.78336703e+00 -3.58398693e+00 18 9.31223528e-01 2.00784155e+00 -1.17127876e+00 19 3.12037068e+00 -1.49068636e+01 9.38509526e+00 20 -7.73919588e+00 8.16274792e+00 8.57298852e+00 21 -6.01679081e+00 -1.09828485e+01 3.70879203e-01 22 1.21854474e+01 7.03452420e+00 1.83161584e+00 23 5.38173116e+00 -2.53595721e+00 9.78088305e+00 24 5.54273802e+00 1.30521386e+00 9.48094437e+00 25 -1.45410149e+01 -6.51993509e+00 8.98419116e-01 26 -6.70368737e-01 1.97548519e+01 -1.27743671e+00 27 -3.69684044e+00 -5.95731581e+00 1.38153358e+01 28 -1.01925035e+01 6.57058837e+00 8.21297752e+00 29 4.16074056e+00 -6.67837094e+00 3.05222227e+00 30 6.39452123e+00 1.06497540e+01 1.03618672e-01 31 9.84941509e+00 -6.29028677e+00 9.00957665e+00 32 4.49994831e+00 1.12678927e+01 1.21751798e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = -16.51470485374114 Forces: 1 -4.85404694e+00 -6.28848013e+00 -6.14673618e+00 2 8.20434301e+00 -6.08051047e+00 -7.22249963e+00 3 6.97487487e+00 -1.67498136e+01 -7.61671913e+00 4 -1.24688035e+01 4.20697706e+00 -6.38239996e+00 5 -1.07408179e+01 -6.69470837e+00 -8.70459008e+00 6 1.03225924e+01 1.90375288e+00 -4.89143896e+00 7 1.18120671e+01 -6.88360106e+00 8.20899495e+00 8 4.79482472e+00 6.20683262e+00 -1.29204882e+01 9 -1.34759249e+01 4.90851312e+00 -8.71112814e+00 10 5.08245807e+00 2.86134083e+00 -4.19934824e+00 11 1.26478931e+01 9.98739591e+00 -3.60625085e+00 12 -5.61518018e+00 3.28991224e+00 3.24806905e+00 13 -6.46391463e+00 4.58502930e+00 -2.37019669e+00 14 3.25318019e+00 4.08790087e+00 -1.35303113e+00 15 1.54478653e+01 -5.40900268e+00 -5.88855232e+00 16 -7.07667008e+00 1.37994301e+01 -4.16251524e+00 17 -9.73091362e+00 -9.23709382e+00 8.64278366e+00 18 -8.13352047e+00 2.76963478e+00 1.52349637e+01 19 2.77921761e+00 -2.57501153e+00 1.07035134e+00 20 -3.03822777e+00 3.44104346e+00 4.51159210e+00 21 5.40831731e+00 -1.67076519e+01 9.79995412e+00 22 7.89474720e+00 4.10604879e+00 -8.19304128e+00 23 3.11447038e+00 -9.74052490e+00 7.76862360e+00 24 -8.22211177e+00 -1.54028365e+00 6.02829132e+00 25 -1.25590195e+01 5.71026660e+00 6.83586116e+00 26 4.76063480e+00 7.32137006e+00 -5.45824738e+00 27 5.25911783e+00 -6.55301840e+00 7.82702481e+00 28 -1.01387807e+01 3.88310061e+00 4.08526299e+00 29 -3.62108984e+00 3.49188659e+00 9.56207434e+00 30 4.12514192e+00 2.46658038e+00 -1.96628198e+00 31 8.06048421e+00 3.05861359e-01 3.87686295e+00 32 -3.80320812e+00 5.12682286e+00 3.09275527e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = -16.51470485374114 Forces: 1 -4.85404694e+00 -6.28848013e+00 -6.14673618e+00 2 8.20434301e+00 -6.08051047e+00 -7.22249963e+00 3 6.97487487e+00 -1.67498136e+01 -7.61671913e+00 4 -1.24688035e+01 4.20697706e+00 -6.38239996e+00 5 -1.07408179e+01 -6.69470837e+00 -8.70459008e+00 6 1.03225924e+01 1.90375288e+00 -4.89143896e+00 7 1.18120671e+01 -6.88360106e+00 8.20899495e+00 8 4.79482472e+00 6.20683262e+00 -1.29204882e+01 9 -1.34759249e+01 4.90851312e+00 -8.71112814e+00 10 5.08245807e+00 2.86134083e+00 -4.19934824e+00 11 1.26478931e+01 9.98739591e+00 -3.60625085e+00 12 -5.61518018e+00 3.28991224e+00 3.24806905e+00 13 -6.46391463e+00 4.58502930e+00 -2.37019669e+00 14 3.25318019e+00 4.08790087e+00 -1.35303113e+00 15 1.54478653e+01 -5.40900268e+00 -5.88855232e+00 16 -7.07667008e+00 1.37994301e+01 -4.16251524e+00 17 -9.73091362e+00 -9.23709382e+00 8.64278366e+00 18 -8.13352047e+00 2.76963478e+00 1.52349637e+01 19 2.77921761e+00 -2.57501153e+00 1.07035134e+00 20 -3.03822777e+00 3.44104346e+00 4.51159210e+00 21 5.40831731e+00 -1.67076519e+01 9.79995412e+00 22 7.89474720e+00 4.10604879e+00 -8.19304128e+00 23 3.11447038e+00 -9.74052490e+00 7.76862360e+00 24 -8.22211177e+00 -1.54028365e+00 6.02829132e+00 25 -1.25590195e+01 5.71026660e+00 6.83586116e+00 26 4.76063480e+00 7.32137006e+00 -5.45824738e+00 27 5.25911783e+00 -6.55301840e+00 7.82702481e+00 28 -1.01387807e+01 3.88310061e+00 4.08526299e+00 29 -3.62108984e+00 3.49188659e+00 9.56207434e+00 30 4.12514192e+00 2.46658038e+00 -1.96628198e+00 31 8.06048421e+00 3.05861359e-01 3.87686295e+00 32 -3.80320812e+00 5.12682286e+00 3.09275527e+00 MIXED STRUCTURE (pbc=False)-- Species = Al Cu (Configuration in file "config-F-AlCu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 17.923432479234904 Forces: 1 -4.25665807e+00 -3.64247303e+00 -4.47143655e+00 2 -3.41058686e+00 2.53582582e+00 -7.38977893e+00 3 -5.55670119e+00 -1.45591600e+01 -1.89634983e+00 4 -9.59831830e+00 1.48324265e+00 -3.22114744e+00 5 4.54797007e+00 -9.64143683e+00 -9.20945913e+00 6 1.22536452e+01 -1.62052977e+00 -9.64246680e+00 7 6.40481079e+00 -1.34922716e+01 -6.29562252e+00 8 -6.90051004e-01 2.66430811e+00 3.35319863e+00 9 -6.48824262e+00 3.12533203e+00 -7.44719067e+00 10 7.14982767e-01 4.44253009e+00 -9.33836849e+00 11 -7.35778541e+00 -1.41179704e+00 -1.01953980e+00 12 -8.49253223e+00 3.99446483e+00 2.37205569e+00 13 -2.13591929e+00 7.37609774e+00 -1.36366035e+01 14 5.47620766e+00 2.59072170e+00 -4.84613108e+00 15 9.79649277e+00 -2.90871105e+00 -5.22394341e+00 16 -2.29146568e+00 9.60147288e+00 3.39696909e+00 17 -1.08614010e+01 -1.02696222e+01 -1.89898756e+00 18 1.53545696e+00 5.46417074e+00 4.53920798e+00 19 5.10308929e+00 -7.13218611e+00 7.88931572e+00 20 -8.06597817e+00 2.42555358e+00 5.62206343e+00 21 -6.48314960e-01 -1.59285610e+01 3.12004127e+00 22 1.20763871e+01 1.09260903e+01 3.65716796e+00 23 4.89864310e+00 -6.66524734e+00 9.52942173e+00 24 1.97193753e-01 1.61983963e+00 9.77823132e+00 25 -6.67665778e+00 5.49158356e+00 2.43003634e+00 26 3.12954298e+00 3.94984653e+00 -3.13611367e+00 27 3.12274182e+00 5.45906493e+00 3.87265723e+00 28 -5.49552685e+00 5.05062671e-01 5.34965573e+00 29 -4.05113698e+00 -2.14540554e+00 6.59891789e+00 30 1.03311924e+01 1.09656486e+01 1.51542784e+00 31 7.94612426e+00 -3.53684554e+00 8.92308714e+00 32 -1.45720457e+00 8.33339062e+00 6.72568439e+00 MIXED STRUCTURE (pbc=True)-- Species = Al Cu (Configuration in file "config-T-AlCu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 61.5457847388595 Forces: 1 -3.71545197e+00 2.85682119e+00 -2.47731210e+00 2 5.92814490e-01 -1.08463893e+00 7.14426280e+00 3 -5.00251902e+00 -1.41544982e+00 2.67405174e+00 4 1.81959596e+00 4.06634186e+00 -2.73293881e+00 5 4.89695990e+00 -2.81813009e+00 -8.27614661e+00 6 -5.70602066e-01 -2.01770767e+00 -8.39630958e+00 7 8.79929789e-01 -4.06547142e+00 9.07163531e-01 8 -4.99438525e-01 2.89883604e+00 3.37056152e+00 9 -3.61424683e+00 7.58404354e+00 -3.24098488e-01 10 4.67486352e+00 -8.90924412e+00 -2.83690140e+00 11 -7.24390841e+00 -1.72702567e+00 -6.04403784e-01 12 -1.39748280e+00 -4.65737104e+00 4.19027206e+00 13 -2.74761522e-01 8.14525404e+00 -4.80643170e+00 14 -1.01183547e+00 -8.09484027e+00 -1.27976170e+01 15 7.31418631e+00 -2.23832923e+00 -5.70960476e+00 16 -1.98748840e-01 -4.43301930e+00 4.71091776e+00 17 -6.46611054e+00 -4.38978203e+00 -1.97919254e+00 18 1.99268283e+00 5.62610274e+00 4.54925101e+00 19 7.32673440e+00 5.33229967e+00 2.32733950e-01 20 -8.25193924e+00 2.83846856e+00 -5.38879502e+00 21 2.42143419e-01 -7.48801938e+00 9.06566843e-01 22 -4.51917204e-01 7.59736134e+00 4.62747998e+00 23 4.91984866e+00 -2.59350982e+00 9.01451556e+00 24 1.52809423e+00 1.06512035e+00 2.15935314e+00 25 2.24665561e+00 5.94634331e+00 2.60807235e+00 26 4.63858359e+00 -8.20932842e+00 -5.73846853e+00 27 2.54168659e+00 1.17682709e+01 -1.14834522e+01 28 -9.62637231e+00 -6.21423919e+00 2.87358537e-01 29 -3.71321559e+00 -2.17849379e+00 6.27972257e+00 30 2.95058749e+00 1.16496170e+01 3.69139977e+00 31 5.85551806e+00 -3.17216129e+00 7.69839010e+00 32 -2.38233452e+00 -1.66811915e+00 8.49959929e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==87729== Memcheck, a memory error detector ==87729== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==87729== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==87729== Command: python runner2.py EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000 ==87729== ==87729== Conditional jump or move depends on uninitialised value(s) ==87729== at 0x4FCBE77: __wcsnlen_avx2 (strlen-avx2.S:261) ==87729== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==87729== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==87729== by 0x547A3F: ??? (in /usr/bin/python3.6) ==87729== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==87729== by 0x5BA640: ??? (in /usr/bin/python3.6) ==87729== by 0x551B80: ??? (in /usr/bin/python3.6) ==87729== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==87729== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==87729== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==87729== by 0x509D47: ??? (in /usr/bin/python3.6) ==87729== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==87729== ==87729== Conditional jump or move depends on uninitialised value(s) ==87729== at 0x4E63408: internal_utf8_loop (loop.c:298) ==87729== by 0x4E63408: __gconv_transform_internal_utf8 (skeleton.c:609) ==87729== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==87729== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==87729== by 0x547A3F: ??? (in /usr/bin/python3.6) ==87729== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==87729== by 0x5BA640: ??? (in /usr/bin/python3.6) ==87729== by 0x551B80: ??? (in /usr/bin/python3.6) ==87729== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==87729== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==87729== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==87729== by 0x509D47: ??? (in /usr/bin/python3.6) ==87729== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==87729== ==87729== Conditional jump or move depends on uninitialised value(s) ==87729== at 0x4E63411: internal_utf8_loop (loop.c:303) ==87729== by 0x4E63411: __gconv_transform_internal_utf8 (skeleton.c:609) ==87729== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==87729== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==87729== by 0x547A3F: ??? (in /usr/bin/python3.6) ==87729== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==87729== by 0x5BA640: ??? (in /usr/bin/python3.6) ==87729== by 0x551B80: ??? (in /usr/bin/python3.6) ==87729== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==87729== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==87729== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==87729== by 0x509D47: ??? (in /usr/bin/python3.6) ==87729== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==87729== ==87729== Conditional jump or move depends on uninitialised value(s) ==87729== at 0x4E63458: internal_utf8_loop (loop.c:298) ==87729== by 0x4E63458: __gconv_transform_internal_utf8 (skeleton.c:609) ==87729== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==87729== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==87729== by 0x547A3F: ??? (in /usr/bin/python3.6) ==87729== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==87729== by 0x5BA640: ??? (in /usr/bin/python3.6) ==87729== by 0x551B80: ??? (in /usr/bin/python3.6) ==87729== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==87729== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==87729== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==87729== by 0x509D47: ??? (in /usr/bin/python3.6) ==87729== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==87729== ==87729== Conditional jump or move depends on uninitialised value(s) ==87729== at 0x4FCBCEC: __wcsnlen_avx2 (strlen-avx2.S:103) ==87729== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==87729== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==87729== by 0x547A3F: ??? (in /usr/bin/python3.6) ==87729== by 0x547D20: PyUnicode_FSConverter (in /usr/bin/python3.6) ==87729== by 0x4C51E6: ??? (in /usr/bin/python3.6) ==87729== by 0x4F8388: ??? (in /usr/bin/python3.6) ==87729== by 0x4FBD83: ??? (in /usr/bin/python3.6) ==87729== by 0x4FC914: _PyArg_ParseStack_SizeT (in /usr/bin/python3.6) ==87729== by 0x4C6C88: ??? (in /usr/bin/python3.6) ==87729== by 0x50A9D9: ??? (in /usr/bin/python3.6) ==87729== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==87729== ==87729== ==87729== HEAP SUMMARY: ==87729== in use at exit: 2,764,995 bytes in 1,647 blocks ==87729== total heap usage: 55,161 allocs, 53,514 frees, 73,871,905 bytes allocated ==87729== ==87729== LEAK SUMMARY: ==87729== definitely lost: 0 bytes in 0 blocks ==87729== indirectly lost: 0 bytes in 0 blocks ==87729== possibly lost: 146,155 bytes in 87 blocks ==87729== still reachable: 2,618,840 bytes in 1,560 blocks ==87729== suppressed: 0 bytes in 0 blocks ==87729== Rerun with --leak-check=full to see details of leaked memory ==87729== ==87729== For counts of detected and suppressed errors, rerun with: -v ==87729== Use --track-origins=yes to see where uninitialised values come from ==87729== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 12436 from 651) ================================================================================ 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.