!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_001 Supported species : Cu Zr 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 = 2.954975780366259 Forces: 1 -4.23085826e+00 -7.09309790e+00 -7.51077355e+00 2 -4.66357341e+00 7.91284749e+00 -4.60152763e+00 3 6.20185788e+00 -8.94876431e+00 -4.37683859e+00 4 -6.61208012e+00 6.58444838e+00 4.68151609e+00 5 1.76871530e+00 -1.35229738e+01 -3.44533165e-01 6 6.53657109e+00 5.83016207e+00 -5.02094184e+00 7 3.67862237e+00 -2.60010810e+01 -2.53201582e+01 8 -1.33143915e+01 -8.76419671e+00 -5.11172059e+00 9 -9.60825802e+00 -6.27402684e+00 -1.49373818e+01 10 -4.04315307e+00 1.61498348e+01 -1.67277006e+01 11 -2.98309523e+00 -1.13179040e+01 1.37855372e+01 12 -6.15663392e+00 7.56832643e+00 6.90778324e+00 13 -6.57141410e+00 -1.26346739e+01 -3.36447496e+01 14 5.49418390e+00 7.60217300e+00 -4.49905192e+00 15 3.02942707e+01 -4.28596765e+00 1.01131646e+01 16 4.92479727e+00 2.23428960e+01 1.36327729e+01 17 -1.16510029e+01 -5.67437488e+00 -4.05367449e+00 18 3.77599345e+00 1.01420667e+01 5.85991406e-01 19 3.16130592e+00 -1.21728327e+01 6.01219458e+00 20 -4.30874457e+00 6.47840626e+00 5.88106984e+00 21 -1.03346899e+01 -7.96867125e+00 7.40595986e+00 22 1.71845422e+01 2.25974397e+01 1.82607579e+01 23 2.40525161e+00 -1.42904389e+00 6.87638064e+00 24 5.05599586e+00 5.63460172e+00 4.63194183e+00 25 -1.15472921e+01 -9.99397931e+00 -1.45487436e+01 26 -4.30522530e+00 1.48920596e+01 -9.95424956e+00 27 1.85694765e+01 -2.95480502e+01 1.49199140e+01 28 -2.50973042e+01 2.60517458e+01 8.84827112e+00 29 -7.88800162e+00 -6.54809199e+00 6.40757051e+00 30 5.54897298e+00 1.06263841e+01 -8.34049863e-01 31 1.16317483e+01 -9.73280255e+00 1.05555055e+01 32 7.08341294e+00 1.14971408e+01 1.19797637e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2.954975780366259 Forces: 1 -4.23085826e+00 -7.09309790e+00 -7.51077355e+00 2 -4.66357341e+00 7.91284749e+00 -4.60152763e+00 3 6.20185788e+00 -8.94876431e+00 -4.37683859e+00 4 -6.61208012e+00 6.58444838e+00 4.68151609e+00 5 1.76871530e+00 -1.35229738e+01 -3.44533165e-01 6 6.53657109e+00 5.83016207e+00 -5.02094184e+00 7 3.67862237e+00 -2.60010810e+01 -2.53201582e+01 8 -1.33143915e+01 -8.76419671e+00 -5.11172059e+00 9 -9.60825802e+00 -6.27402684e+00 -1.49373818e+01 10 -4.04315307e+00 1.61498348e+01 -1.67277006e+01 11 -2.98309523e+00 -1.13179040e+01 1.37855372e+01 12 -6.15663392e+00 7.56832643e+00 6.90778324e+00 13 -6.57141410e+00 -1.26346739e+01 -3.36447496e+01 14 5.49418390e+00 7.60217300e+00 -4.49905192e+00 15 3.02942707e+01 -4.28596765e+00 1.01131646e+01 16 4.92479727e+00 2.23428960e+01 1.36327729e+01 17 -1.16510029e+01 -5.67437488e+00 -4.05367449e+00 18 3.77599345e+00 1.01420667e+01 5.85991406e-01 19 3.16130592e+00 -1.21728327e+01 6.01219458e+00 20 -4.30874457e+00 6.47840626e+00 5.88106984e+00 21 -1.03346899e+01 -7.96867125e+00 7.40595986e+00 22 1.71845422e+01 2.25974397e+01 1.82607579e+01 23 2.40525161e+00 -1.42904389e+00 6.87638064e+00 24 5.05599586e+00 5.63460172e+00 4.63194183e+00 25 -1.15472921e+01 -9.99397931e+00 -1.45487436e+01 26 -4.30522530e+00 1.48920596e+01 -9.95424956e+00 27 1.85694765e+01 -2.95480502e+01 1.49199140e+01 28 -2.50973042e+01 2.60517458e+01 8.84827112e+00 29 -7.88800162e+00 -6.54809199e+00 6.40757051e+00 30 5.54897298e+00 1.06263841e+01 -8.34049863e-01 31 1.16317483e+01 -9.73280255e+00 1.05555055e+01 32 7.08341294e+00 1.14971408e+01 1.19797637e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Zr (Configuration in file "config-F-Zr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 189.7513307577587 Forces: 1 -1.59300996e+01 -1.81434436e+01 -1.47859266e+01 2 2.21747533e+01 4.07560092e+00 -2.82246984e+01 3 1.68490060e+01 -2.69569525e+01 -8.53200496e+00 4 -3.18673669e+01 2.57945781e+01 3.90261517e+00 5 2.45089021e+00 -1.31747396e+01 -1.49919550e+01 6 1.85989196e+01 -7.85945853e+00 -1.08240650e+01 7 1.93857644e+01 -1.79390851e+01 -9.06826907e+00 8 -8.43320015e+00 1.75660712e+01 -9.39992044e+00 9 -2.79670477e+01 -6.21912173e+00 -2.30625333e+01 10 -7.66149488e-01 2.25976372e+01 -4.38968751e+01 11 3.22639648e+01 -3.55052325e+01 2.20975755e+01 12 -4.28755710e+01 4.13662664e+01 1.58412730e+00 13 -2.68959798e+00 5.74189635e+00 -1.18583327e+01 14 1.91011283e+01 7.30578160e+00 -1.33695636e+01 15 1.58249016e+01 1.39985450e+01 -1.90733512e+01 16 7.15685501e+00 1.63189480e+01 1.62901584e+01 17 -3.84937843e+01 -3.95548945e+01 1.94102142e+01 18 2.61618415e+01 7.37416359e+00 -2.08222601e+01 19 1.83684612e+00 -2.52105946e+01 2.41650009e+01 20 -4.54377550e+01 -9.50457905e+00 2.23281095e+01 21 -1.24167761e+01 -4.09447066e+01 -1.18189489e+01 22 2.18588254e+01 -1.11031302e+01 1.57832184e+01 23 2.34661190e+01 -1.62654247e+01 1.60710064e+01 24 -1.56476776e+01 3.39797007e+01 3.47435800e+01 25 -2.96838576e+01 -1.30785600e+01 -1.24861183e+01 26 1.56748661e+01 2.42969113e+01 7.82196259e+00 27 3.39685675e+01 1.56509183e+01 2.30124258e+01 28 -1.15874413e+01 2.14491583e+01 2.82165152e+01 29 -2.34903783e+01 -1.24107649e+01 -1.41063832e+01 30 2.04252362e+01 2.58993312e+01 -6.86899355e+00 31 1.90174784e+01 -4.83320686e+00 1.84421076e+01 32 -8.92926043e+00 1.52883869e+01 1.93215823e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Zr (Configuration in file "config-T-Zr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 189.7513307577587 Forces: 1 -1.59300996e+01 -1.81434436e+01 -1.47859266e+01 2 2.21747533e+01 4.07560092e+00 -2.82246984e+01 3 1.68490060e+01 -2.69569525e+01 -8.53200496e+00 4 -3.18673669e+01 2.57945781e+01 3.90261517e+00 5 2.45089021e+00 -1.31747396e+01 -1.49919550e+01 6 1.85989196e+01 -7.85945853e+00 -1.08240650e+01 7 1.93857644e+01 -1.79390851e+01 -9.06826907e+00 8 -8.43320015e+00 1.75660712e+01 -9.39992044e+00 9 -2.79670477e+01 -6.21912173e+00 -2.30625333e+01 10 -7.66149488e-01 2.25976372e+01 -4.38968751e+01 11 3.22639648e+01 -3.55052325e+01 2.20975755e+01 12 -4.28755710e+01 4.13662664e+01 1.58412730e+00 13 -2.68959798e+00 5.74189635e+00 -1.18583327e+01 14 1.91011283e+01 7.30578160e+00 -1.33695636e+01 15 1.58249016e+01 1.39985450e+01 -1.90733512e+01 16 7.15685501e+00 1.63189480e+01 1.62901584e+01 17 -3.84937843e+01 -3.95548945e+01 1.94102142e+01 18 2.61618415e+01 7.37416359e+00 -2.08222601e+01 19 1.83684612e+00 -2.52105946e+01 2.41650009e+01 20 -4.54377550e+01 -9.50457905e+00 2.23281095e+01 21 -1.24167761e+01 -4.09447066e+01 -1.18189489e+01 22 2.18588254e+01 -1.11031302e+01 1.57832184e+01 23 2.34661190e+01 -1.62654247e+01 1.60710064e+01 24 -1.56476776e+01 3.39797007e+01 3.47435800e+01 25 -2.96838576e+01 -1.30785600e+01 -1.24861183e+01 26 1.56748661e+01 2.42969113e+01 7.82196259e+00 27 3.39685675e+01 1.56509183e+01 2.30124258e+01 28 -1.15874413e+01 2.14491583e+01 2.82165152e+01 29 -2.34903783e+01 -1.24107649e+01 -1.41063832e+01 30 2.04252362e+01 2.58993312e+01 -6.86899355e+00 31 1.90174784e+01 -4.83320686e+00 1.84421076e+01 32 -8.92926043e+00 1.52883869e+01 1.93215823e+01 MIXED STRUCTURE (pbc=False)-- Species = Cu Zr (Configuration in file "config-F-CuZr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 139.02494122389936 Forces: 1 -2.12120893e+01 -2.76014847e+01 -3.09947588e+01 2 2.15786052e+01 -9.51036879e+00 -3.18026554e+01 3 2.26159204e+01 -2.70538837e+01 7.92781697e+00 4 -2.86566666e+01 2.02545026e+01 2.19701457e+01 5 1.20450440e+01 -7.02964359e+00 -8.89152859e+00 6 2.94148678e+01 -2.61865088e+01 -1.92325525e+01 7 4.50478044e+01 -1.00667659e+01 -3.91372885e+01 8 -6.70983873e-01 -2.67445201e+01 -1.23716132e+00 9 -3.83434004e+01 -1.14104916e+00 -1.41129115e+01 10 2.05643798e+01 2.53168032e+01 -1.41068377e+01 11 -1.67241532e+01 1.31792930e+01 5.32031515e+00 12 -1.47239220e+01 2.06099624e+01 2.94076148e+00 13 -3.04823389e+01 1.44788655e+01 -3.36708628e+01 14 2.05643987e+01 2.88395746e+01 -3.04981163e+01 15 2.50405329e+01 -9.53679280e+00 3.16503798e+01 16 -1.30779764e+01 1.20129673e+01 1.02781601e+01 17 -3.78178144e+01 -4.38957343e+01 -1.82547714e+01 18 2.22774778e+01 1.64957772e+01 -2.33083410e+01 19 2.89564671e+01 -2.62773577e+01 2.19094112e+01 20 -3.83137048e+01 3.33197978e+01 4.29996619e+01 21 -4.18495063e+01 -2.09035274e+01 3.55998781e+01 22 3.97357293e+01 7.43723794e+00 -3.01119945e+01 23 9.42993592e+00 -1.57651193e+01 1.05420780e+01 24 -2.48881946e+01 -1.28153247e-01 3.42655230e+01 25 -9.83908216e+00 -6.80854661e+00 9.72191888e+00 26 -3.42770002e+01 2.49964475e+01 -1.74676247e+01 27 -6.71537104e+00 1.22607969e+01 1.48255995e+01 28 -2.41541876e+00 3.74804301e-01 2.43936481e+00 29 1.99018836e+01 2.70507124e+00 1.46561606e+01 30 5.15032255e+00 7.07527303e+00 3.55988278e+00 31 1.13692617e+01 1.08763135e+01 1.19166899e+01 32 2.63149916e+01 8.41596799e+00 3.03036572e+01 MIXED STRUCTURE (pbc=True)-- Species = Cu Zr (Configuration in file "config-T-CuZr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 182.25077790761026 Forces: 1 -1.21887337e+01 -1.00016365e+01 -2.02186096e+01 2 2.07843453e+01 -9.23276454e+00 -1.98369175e+01 3 2.43251816e+01 -6.67080650e+00 6.55247326e+00 4 -2.25079885e+01 1.80639829e+01 2.18492719e+01 5 1.25141776e+01 -1.35014213e+00 -5.47548855e+00 6 1.27021714e+01 -2.96756308e+01 2.53596976e+00 7 4.28568139e+01 -3.17658260e+00 -3.48257967e+01 8 1.23492868e+00 -2.70803510e+01 -2.96435335e+00 9 -1.26283965e+01 -2.96281925e-02 -9.20230449e-02 10 2.69940568e+01 7.89484815e+00 -1.35343683e+00 11 -1.79759381e+01 1.38417628e+01 3.60390908e+00 12 -3.03164513e+00 3.50341930e+00 4.40608744e+00 13 -3.13029148e+01 1.56728711e+01 -2.29775963e+01 14 2.55940376e+00 2.34895730e+01 -2.56102723e+01 15 1.38697240e+01 -1.12088845e+01 2.83254449e+01 16 -1.19232031e+01 -2.76895126e+00 4.93243215e+00 17 -2.70089761e+01 -2.98535581e+01 -2.39543992e+01 18 1.96171175e+01 1.44483730e+01 -2.09591010e+01 19 2.53532535e+01 -2.02503571e+01 1.53942957e+01 20 -2.23346867e+01 2.77378508e+01 2.60653133e+01 21 -3.83122229e+01 -1.34868553e+01 3.82102486e+01 22 3.41336985e+01 7.53650143e+00 -2.84873878e+01 23 -1.02309662e+01 -1.44350101e+01 5.62366678e+00 24 -2.45429459e+01 -2.45972004e+00 2.50376099e+01 25 -3.59204330e+00 -7.92610141e+00 8.10158095e+00 26 -3.13826386e+01 1.58296638e+01 -1.52781626e+01 27 -5.52152359e+00 1.20004719e+01 8.10064398e+00 28 -5.57442051e+00 -4.70033941e+00 -1.08487362e+01 29 1.99504260e+01 4.03878225e+00 1.52036921e+01 30 -4.04652874e+00 5.18110241e+00 9.20991983e+00 31 1.42445145e+00 1.82513474e+01 -1.73864706e+01 32 2.57860226e+01 6.81676928e+00 2.71161919e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==95434== Memcheck, a memory error detector ==95434== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==95434== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==95434== Command: python runner2.py EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_001 ==95434== ==95434== Conditional jump or move depends on uninitialised value(s) ==95434== at 0x4FCBE77: __wcsnlen_avx2 (strlen-avx2.S:261) ==95434== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==95434== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==95434== by 0x547A3F: ??? (in /usr/bin/python3.6) ==95434== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==95434== by 0x5BA640: ??? (in /usr/bin/python3.6) ==95434== by 0x551B80: ??? (in /usr/bin/python3.6) ==95434== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==95434== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==95434== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==95434== by 0x509D47: ??? (in /usr/bin/python3.6) ==95434== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==95434== ==95434== Conditional jump or move depends on uninitialised value(s) ==95434== at 0x4E63408: internal_utf8_loop (loop.c:298) ==95434== by 0x4E63408: __gconv_transform_internal_utf8 (skeleton.c:609) ==95434== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==95434== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==95434== by 0x547A3F: ??? (in /usr/bin/python3.6) ==95434== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==95434== by 0x5BA640: ??? (in /usr/bin/python3.6) ==95434== by 0x551B80: ??? (in /usr/bin/python3.6) ==95434== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==95434== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==95434== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==95434== by 0x509D47: ??? (in /usr/bin/python3.6) ==95434== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==95434== ==95434== Conditional jump or move depends on uninitialised value(s) ==95434== at 0x4E63411: internal_utf8_loop (loop.c:303) ==95434== by 0x4E63411: __gconv_transform_internal_utf8 (skeleton.c:609) ==95434== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==95434== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==95434== by 0x547A3F: ??? (in /usr/bin/python3.6) ==95434== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==95434== by 0x5BA640: ??? (in /usr/bin/python3.6) ==95434== by 0x551B80: ??? (in /usr/bin/python3.6) ==95434== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==95434== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==95434== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==95434== by 0x509D47: ??? (in /usr/bin/python3.6) ==95434== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==95434== ==95434== Conditional jump or move depends on uninitialised value(s) ==95434== at 0x4E63458: internal_utf8_loop (loop.c:298) ==95434== by 0x4E63458: __gconv_transform_internal_utf8 (skeleton.c:609) ==95434== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==95434== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==95434== by 0x547A3F: ??? (in /usr/bin/python3.6) ==95434== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==95434== by 0x5BA640: ??? (in /usr/bin/python3.6) ==95434== by 0x551B80: ??? (in /usr/bin/python3.6) ==95434== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==95434== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==95434== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==95434== by 0x509D47: ??? (in /usr/bin/python3.6) ==95434== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==95434== ==95434== Conditional jump or move depends on uninitialised value(s) ==95434== at 0x4FCBCEC: __wcsnlen_avx2 (strlen-avx2.S:103) ==95434== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==95434== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==95434== by 0x547A3F: ??? (in /usr/bin/python3.6) ==95434== by 0x547D20: PyUnicode_FSConverter (in /usr/bin/python3.6) ==95434== by 0x4C51E6: ??? (in /usr/bin/python3.6) ==95434== by 0x4F8388: ??? (in /usr/bin/python3.6) ==95434== by 0x4FBD83: ??? (in /usr/bin/python3.6) ==95434== by 0x4FC914: _PyArg_ParseStack_SizeT (in /usr/bin/python3.6) ==95434== by 0x4C6C88: ??? (in /usr/bin/python3.6) ==95434== by 0x50A9D9: ??? (in /usr/bin/python3.6) ==95434== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==95434== ==95434== ==95434== HEAP SUMMARY: ==95434== in use at exit: 2,764,995 bytes in 1,647 blocks ==95434== total heap usage: 56,026 allocs, 54,379 frees, 75,668,772 bytes allocated ==95434== ==95434== LEAK SUMMARY: ==95434== definitely lost: 0 bytes in 0 blocks ==95434== indirectly lost: 0 bytes in 0 blocks ==95434== possibly lost: 146,155 bytes in 87 blocks ==95434== still reachable: 2,618,840 bytes in 1,560 blocks ==95434== suppressed: 0 bytes in 0 blocks ==95434== Rerun with --leak-check=full to see details of leaked memory ==95434== ==95434== For counts of detected and suppressed errors, rerun with: -v ==95434== Use --track-origins=yes to see where uninitialised values come from ==95434== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 11207 from 670) ================================================================================ 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.