!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 Supported species : Co Cr Cu Fe Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Co (Configuration in file "config-F-Co.xyz") ----------------------------------------------------------------------------------------------------- Energy = -19.407609387631773 Forces: 1 -4.17404229e+00 -3.48977558e+00 -4.76154586e+00 2 1.39990853e+00 3.10122316e+00 -2.48018046e+00 3 5.32759913e+00 -5.80132393e+00 6.65459016e-02 4 -4.09597278e+00 1.33766908e+00 1.04991760e+00 5 -2.63999979e+00 -6.01024699e+00 -4.60640685e+00 6 4.47017928e+00 5.09759934e+00 -5.45592279e+00 7 -1.25398662e+00 -1.77666409e+01 -5.82573497e+00 8 -2.67842596e+00 -3.52381390e+00 5.43077389e-01 9 -5.57596981e+00 -4.28636894e+00 -8.65662502e+00 10 4.13611183e+00 1.04213486e+01 -5.98849736e+00 11 -2.88374441e+00 -7.67216163e+00 2.70487575e+00 12 -8.38357905e+00 7.94077970e+00 2.41930418e+00 13 2.47371396e+00 -3.86352501e+00 -7.60325896e+00 14 5.26716412e+00 6.83448916e+00 -5.02863196e+00 15 7.45786643e+00 -3.87795329e+00 -7.68657123e-01 16 -3.98439664e+00 8.65200719e+00 -4.23195696e+00 17 -1.13816931e+01 -6.20374058e+00 -3.29384040e+00 18 3.27040810e+00 8.79391048e+00 -2.91760185e+00 19 3.74501264e+00 -1.01573226e+01 6.01549871e+00 20 -5.06121306e+00 7.96602577e+00 6.15950072e+00 21 -5.44813828e+00 -7.66788894e+00 -1.85735287e+00 22 1.35178883e+01 1.57143401e+01 1.23699333e+01 23 4.15738549e+00 3.94987367e-02 3.85597253e+00 24 1.74214897e+00 4.23217819e+00 4.61069025e+00 25 -5.84354683e+00 -4.05432967e+00 -2.84477441e-01 26 -1.08752002e+00 9.11786275e+00 -2.88272772e+00 27 1.22006395e+00 -7.69092699e+00 6.43714837e+00 28 -6.61431438e+00 4.26037012e+00 6.44129523e+00 29 -2.38712404e+00 -9.42374587e+00 4.93973523e+00 30 7.53757197e+00 6.22932303e+00 -5.56936076e-01 31 2.98606921e+00 -3.56506511e+00 4.11055380e+00 32 4.78457507e+00 5.31620456e+00 5.47630567e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Co (Configuration in file "config-T-Co.xyz") ----------------------------------------------------------------------------------------------------- Energy = -19.407609387631773 Forces: 1 -4.17404229e+00 -3.48977558e+00 -4.76154586e+00 2 1.39990853e+00 3.10122316e+00 -2.48018046e+00 3 5.32759913e+00 -5.80132393e+00 6.65459016e-02 4 -4.09597278e+00 1.33766908e+00 1.04991760e+00 5 -2.63999979e+00 -6.01024699e+00 -4.60640685e+00 6 4.47017928e+00 5.09759934e+00 -5.45592279e+00 7 -1.25398662e+00 -1.77666409e+01 -5.82573497e+00 8 -2.67842596e+00 -3.52381390e+00 5.43077389e-01 9 -5.57596981e+00 -4.28636894e+00 -8.65662502e+00 10 4.13611183e+00 1.04213486e+01 -5.98849736e+00 11 -2.88374441e+00 -7.67216163e+00 2.70487575e+00 12 -8.38357905e+00 7.94077970e+00 2.41930418e+00 13 2.47371396e+00 -3.86352501e+00 -7.60325896e+00 14 5.26716412e+00 6.83448916e+00 -5.02863196e+00 15 7.45786643e+00 -3.87795329e+00 -7.68657123e-01 16 -3.98439664e+00 8.65200719e+00 -4.23195696e+00 17 -1.13816931e+01 -6.20374058e+00 -3.29384040e+00 18 3.27040810e+00 8.79391048e+00 -2.91760185e+00 19 3.74501264e+00 -1.01573226e+01 6.01549871e+00 20 -5.06121306e+00 7.96602577e+00 6.15950072e+00 21 -5.44813828e+00 -7.66788894e+00 -1.85735287e+00 22 1.35178883e+01 1.57143401e+01 1.23699333e+01 23 4.15738549e+00 3.94987367e-02 3.85597253e+00 24 1.74214897e+00 4.23217819e+00 4.61069025e+00 25 -5.84354683e+00 -4.05432967e+00 -2.84477441e-01 26 -1.08752002e+00 9.11786275e+00 -2.88272772e+00 27 1.22006395e+00 -7.69092699e+00 6.43714837e+00 28 -6.61431438e+00 4.26037012e+00 6.44129523e+00 29 -2.38712404e+00 -9.42374587e+00 4.93973523e+00 30 7.53757197e+00 6.22932303e+00 -5.56936076e-01 31 2.98606921e+00 -3.56506511e+00 4.11055380e+00 32 4.78457507e+00 5.31620456e+00 5.47630567e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cr (Configuration in file "config-F-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = -39.75957587338459 Forces: 1 -2.36015285e+00 -8.25539917e-01 -2.49134104e+00 2 -1.99013606e+00 -1.18489577e+00 -5.99361808e+00 3 2.66726431e+00 -6.22899802e+00 -4.25897097e-01 4 -5.87686610e+00 2.50573451e+00 2.73533739e-02 5 -6.62657577e-01 -6.47913682e+00 -4.28584523e+00 6 5.23197261e+00 6.13821678e-01 -6.48288348e+00 7 4.25642222e+00 -3.73368702e+00 3.84823837e+00 8 7.58198038e-02 3.26248747e+00 4.66031191e+00 9 -6.17713990e+00 -3.12106720e+00 -3.81700889e+00 10 9.72027844e-01 4.88260808e+00 -5.82454469e+00 11 2.73289875e+00 -3.48196195e-01 4.11434196e+00 12 -2.40356097e+00 5.74784766e+00 3.40256600e+00 13 -1.41967155e+00 1.32312031e+00 -6.39278326e+00 14 3.48558790e+00 2.50169347e+00 -3.01646619e+00 15 4.05769071e+00 8.15582295e-01 3.27408691e+00 16 1.03646942e+00 3.55293334e+00 4.16589147e+00 17 -6.76095357e+00 -7.32958836e+00 -1.45247939e+00 18 4.28086630e-01 7.45314368e+00 -7.38285235e-01 19 -4.02932187e+00 -4.68394372e+00 8.62016675e+00 20 -3.68351075e+00 3.03790431e+00 5.32985440e+00 21 7.65256658e+00 -6.54223484e+00 -8.13469264e+00 22 2.91403251e+00 -1.44900848e+00 -3.89287930e+00 23 4.21036857e+00 -3.90053274e+00 2.60807042e+00 24 -2.22991738e+00 4.39812033e+00 8.37742051e+00 25 -3.80177066e+00 -2.36117319e+00 -2.09464810e+00 26 -1.16431592e+01 2.15627062e+00 -1.70476185e+01 27 -6.49712506e-01 -7.83803628e+00 8.28017322e+00 28 -3.24918479e+00 5.37093676e+00 2.34967378e+00 29 -3.09701548e+00 -2.55823066e+00 -5.82158480e+00 30 4.27314899e+00 4.40655040e+00 -2.93646725e+00 31 3.56011770e+00 -3.02608718e-01 4.43161307e+00 32 1.24802566e+01 6.85812300e+00 1.73592810e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cr (Configuration in file "config-T-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = -39.75957587338459 Forces: 1 -2.36015285e+00 -8.25539917e-01 -2.49134104e+00 2 -1.99013606e+00 -1.18489577e+00 -5.99361808e+00 3 2.66726431e+00 -6.22899802e+00 -4.25897097e-01 4 -5.87686610e+00 2.50573451e+00 2.73533739e-02 5 -6.62657577e-01 -6.47913682e+00 -4.28584523e+00 6 5.23197261e+00 6.13821678e-01 -6.48288348e+00 7 4.25642222e+00 -3.73368702e+00 3.84823837e+00 8 7.58198038e-02 3.26248747e+00 4.66031191e+00 9 -6.17713990e+00 -3.12106720e+00 -3.81700889e+00 10 9.72027844e-01 4.88260808e+00 -5.82454469e+00 11 2.73289875e+00 -3.48196195e-01 4.11434196e+00 12 -2.40356097e+00 5.74784766e+00 3.40256600e+00 13 -1.41967155e+00 1.32312031e+00 -6.39278326e+00 14 3.48558790e+00 2.50169347e+00 -3.01646619e+00 15 4.05769071e+00 8.15582295e-01 3.27408691e+00 16 1.03646942e+00 3.55293334e+00 4.16589147e+00 17 -6.76095357e+00 -7.32958836e+00 -1.45247939e+00 18 4.28086630e-01 7.45314368e+00 -7.38285235e-01 19 -4.02932187e+00 -4.68394372e+00 8.62016675e+00 20 -3.68351075e+00 3.03790431e+00 5.32985440e+00 21 7.65256658e+00 -6.54223484e+00 -8.13469264e+00 22 2.91403251e+00 -1.44900848e+00 -3.89287930e+00 23 4.21036857e+00 -3.90053274e+00 2.60807042e+00 24 -2.22991738e+00 4.39812033e+00 8.37742051e+00 25 -3.80177066e+00 -2.36117319e+00 -2.09464810e+00 26 -1.16431592e+01 2.15627062e+00 -1.70476185e+01 27 -6.49712506e-01 -7.83803628e+00 8.28017322e+00 28 -3.24918479e+00 5.37093676e+00 2.34967378e+00 29 -3.09701548e+00 -2.55823066e+00 -5.82158480e+00 30 4.27314899e+00 4.40655040e+00 -2.93646725e+00 31 3.56011770e+00 -3.02608718e-01 4.43161307e+00 32 1.24802566e+01 6.85812300e+00 1.73592810e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = -32.54048656876985 Forces: 1 -8.67002662e-01 -3.87123216e+00 -2.76088658e+00 2 2.11856844e+00 1.99397868e+00 -3.39093444e+00 3 -1.60696152e+00 -6.18072816e+00 -9.74387633e-01 4 -4.73607816e+00 3.63871643e+00 2.65140298e+00 5 1.58452604e+00 -3.68211447e+00 -5.62124433e+00 6 3.53275101e+00 2.01310747e+00 -3.82506494e+00 7 4.18697204e+00 -4.80636852e+00 -1.62899319e+00 8 -1.85216367e+00 5.48353958e+00 4.73856172e-01 9 -3.41211712e+00 -3.11795805e+00 -4.07137230e+00 10 1.00182418e+01 4.41138230e+00 -1.02051820e+01 11 2.35666319e+00 -7.57456778e+00 -7.49891358e-03 12 -1.18114272e+01 4.67213717e+00 9.82332928e+00 13 -2.96712010e+00 -1.23375660e-01 -1.94749375e+00 14 1.93999081e+00 2.33696772e+00 -2.45841079e+00 15 5.35109648e+00 -4.36646300e+00 -1.97721964e+00 16 1.28107365e+00 6.82104291e+00 -5.30521123e+00 17 -4.32908351e+00 -3.16856515e+00 -1.60860642e+00 18 4.55865483e-01 4.01305409e+00 -3.61118779e+00 19 4.57501544e+00 -6.01351120e+00 5.35886312e+00 20 -6.95196730e+00 1.29132412e+00 6.28801492e+00 21 -3.30121172e+00 -4.40837956e+00 -1.88894898e-01 22 7.76265134e+00 3.74804524e+00 -1.58675004e+00 23 3.78376682e+00 -4.79906799e+00 3.77214229e+00 24 -5.61432838e+00 1.90842279e-01 4.53410261e+00 25 -6.71947850e+00 -2.52857242e+00 -3.71597660e+00 26 -5.13052268e+00 4.20019432e+00 8.77541455e-01 27 4.19499191e+00 7.11678128e-01 6.09536000e+00 28 -1.58235133e+00 5.21366977e+00 2.58538416e+00 29 -1.07838286e+00 -7.12046898e+00 -1.17630105e-02 30 6.04729235e+00 3.49573159e+00 1.52616884e+00 31 2.88097562e+00 2.98500669e+00 4.05620062e+00 32 -1.10245691e-01 4.54095461e+00 6.85471200e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = -32.54048656876985 Forces: 1 -8.67002662e-01 -3.87123216e+00 -2.76088658e+00 2 2.11856844e+00 1.99397868e+00 -3.39093444e+00 3 -1.60696152e+00 -6.18072816e+00 -9.74387633e-01 4 -4.73607816e+00 3.63871643e+00 2.65140298e+00 5 1.58452604e+00 -3.68211447e+00 -5.62124433e+00 6 3.53275101e+00 2.01310747e+00 -3.82506494e+00 7 4.18697204e+00 -4.80636852e+00 -1.62899319e+00 8 -1.85216367e+00 5.48353958e+00 4.73856172e-01 9 -3.41211712e+00 -3.11795805e+00 -4.07137230e+00 10 1.00182418e+01 4.41138230e+00 -1.02051820e+01 11 2.35666319e+00 -7.57456778e+00 -7.49891358e-03 12 -1.18114272e+01 4.67213717e+00 9.82332928e+00 13 -2.96712010e+00 -1.23375660e-01 -1.94749375e+00 14 1.93999081e+00 2.33696772e+00 -2.45841079e+00 15 5.35109648e+00 -4.36646300e+00 -1.97721964e+00 16 1.28107365e+00 6.82104291e+00 -5.30521123e+00 17 -4.32908351e+00 -3.16856515e+00 -1.60860642e+00 18 4.55865483e-01 4.01305409e+00 -3.61118779e+00 19 4.57501544e+00 -6.01351120e+00 5.35886312e+00 20 -6.95196730e+00 1.29132412e+00 6.28801492e+00 21 -3.30121172e+00 -4.40837956e+00 -1.88894898e-01 22 7.76265134e+00 3.74804524e+00 -1.58675004e+00 23 3.78376682e+00 -4.79906799e+00 3.77214229e+00 24 -5.61432838e+00 1.90842279e-01 4.53410261e+00 25 -6.71947850e+00 -2.52857242e+00 -3.71597660e+00 26 -5.13052268e+00 4.20019432e+00 8.77541455e-01 27 4.19499191e+00 7.11678128e-01 6.09536000e+00 28 -1.58235133e+00 5.21366977e+00 2.58538416e+00 29 -1.07838286e+00 -7.12046898e+00 -1.17630105e-02 30 6.04729235e+00 3.49573159e+00 1.52616884e+00 31 2.88097562e+00 2.98500669e+00 4.05620062e+00 32 -1.10245691e-01 4.54095461e+00 6.85471200e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -17.753982427187598 Forces: 1 -7.01619601e+00 -3.57485640e+00 -4.79072110e+00 2 4.97087490e+00 -1.84288326e+00 -3.93940515e+00 3 -4.73347172e-01 -5.44357412e+00 3.79510874e+00 4 -6.82287582e+00 -6.45561090e-01 4.27200488e+00 5 3.27600977e+00 -7.13462969e+00 -7.16725432e+00 6 6.54358678e+00 9.95576406e-01 -6.04475256e+00 7 9.21631232e-01 -3.76592997e+00 2.48117092e-01 8 -4.17677475e+00 -4.37023578e+00 1.09399446e+01 9 -6.73639535e+00 6.48414587e-01 -5.89975115e+00 10 2.27521771e+00 3.35397155e+00 -5.31986853e+00 11 -1.68445427e+00 2.34664903e+00 1.90398173e+00 12 -7.25432516e+00 4.01305588e+00 1.19668239e+00 13 5.14233824e+00 8.87835320e-01 -8.53513227e+00 14 4.02546947e+00 5.58327058e+00 -4.09442370e+00 15 8.08160231e+00 -1.77868509e+00 2.46055255e+00 16 2.19940410e+00 1.07756304e+01 3.08867967e+00 17 -6.30658926e+00 -8.65604958e+00 -2.81204743e-01 18 3.83817366e+00 1.11146336e+01 -3.83914833e+00 19 3.41359900e+00 -6.15967270e+00 5.65548925e+00 20 -8.82053455e+00 -1.51377918e+00 6.44408237e+00 21 1.65891302e+00 -5.58431476e+00 -4.70205068e+00 22 7.36454384e+00 3.20926359e+00 -7.01769029e+00 23 6.00500591e+00 -7.17733141e+00 5.34537466e+00 24 -6.21456583e+00 -1.96109073e+00 1.11393475e+01 25 -4.13420591e+00 2.28254519e+00 -2.15083827e+00 26 -3.71472177e+00 5.87216104e+00 -1.79828010e+00 27 -1.97470894e+00 -2.46287209e+00 7.76654599e+00 28 -4.91919317e+00 2.85672122e+00 3.74355518e+00 29 -4.93024321e+00 -4.19829615e+00 -1.23484378e+01 30 3.78315960e+00 5.37188304e+00 -4.58111852e+00 31 9.47504287e+00 -2.13510846e+00 5.87162232e+00 32 2.20455878e+00 9.09325903e+00 8.63898872e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -17.753982427187598 Forces: 1 -7.01619601e+00 -3.57485640e+00 -4.79072110e+00 2 4.97087490e+00 -1.84288326e+00 -3.93940515e+00 3 -4.73347172e-01 -5.44357412e+00 3.79510874e+00 4 -6.82287582e+00 -6.45561090e-01 4.27200488e+00 5 3.27600977e+00 -7.13462969e+00 -7.16725432e+00 6 6.54358678e+00 9.95576406e-01 -6.04475256e+00 7 9.21631232e-01 -3.76592997e+00 2.48117092e-01 8 -4.17677475e+00 -4.37023578e+00 1.09399446e+01 9 -6.73639535e+00 6.48414587e-01 -5.89975115e+00 10 2.27521771e+00 3.35397155e+00 -5.31986853e+00 11 -1.68445427e+00 2.34664903e+00 1.90398173e+00 12 -7.25432516e+00 4.01305588e+00 1.19668239e+00 13 5.14233824e+00 8.87835320e-01 -8.53513227e+00 14 4.02546947e+00 5.58327058e+00 -4.09442370e+00 15 8.08160231e+00 -1.77868509e+00 2.46055255e+00 16 2.19940410e+00 1.07756304e+01 3.08867967e+00 17 -6.30658926e+00 -8.65604958e+00 -2.81204743e-01 18 3.83817366e+00 1.11146336e+01 -3.83914833e+00 19 3.41359900e+00 -6.15967270e+00 5.65548925e+00 20 -8.82053455e+00 -1.51377918e+00 6.44408237e+00 21 1.65891302e+00 -5.58431476e+00 -4.70205068e+00 22 7.36454384e+00 3.20926359e+00 -7.01769029e+00 23 6.00500591e+00 -7.17733141e+00 5.34537466e+00 24 -6.21456583e+00 -1.96109073e+00 1.11393475e+01 25 -4.13420591e+00 2.28254519e+00 -2.15083827e+00 26 -3.71472177e+00 5.87216104e+00 -1.79828010e+00 27 -1.97470894e+00 -2.46287209e+00 7.76654599e+00 28 -4.91919317e+00 2.85672122e+00 3.74355518e+00 29 -4.93024321e+00 -4.19829615e+00 -1.23484378e+01 30 3.78315960e+00 5.37188304e+00 -4.58111852e+00 31 9.47504287e+00 -2.13510846e+00 5.87162232e+00 32 2.20455878e+00 9.09325903e+00 8.63898872e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -54.556108240404285 Forces: 1 -7.14139375e-01 -3.12009143e+00 -1.66136619e+00 2 -1.02314728e+00 -2.40888779e+00 -4.46066960e+00 3 -3.83009680e+00 -1.70574125e+00 -5.15076032e+00 4 -2.80333834e+00 2.28714699e+00 -2.68760872e+00 5 -9.92823425e-01 -1.65977471e+00 -4.27707369e+00 6 2.92218317e-01 2.51321664e+00 -2.70312455e+00 7 2.53891301e+00 -2.49926265e+00 5.52841285e+00 8 2.09140004e+00 -6.15714780e+00 1.89896103e+00 9 -3.22514905e+00 -9.78675209e-01 -2.68579327e+00 10 1.35627864e+00 2.52357226e+00 -3.13006759e+00 11 -3.44523222e+00 -3.49911206e-01 -1.80739513e+00 12 -4.17667600e+00 6.33733688e+00 1.98022430e+00 13 1.92729802e+00 1.33762838e+00 -5.53184417e+00 14 4.34870575e+00 4.55667812e+00 -4.65428022e+00 15 4.70327772e+00 -2.91325059e+00 -2.59153533e-01 16 -3.09404827e+00 5.21523139e+00 -1.83892337e+00 17 -3.76730094e+00 -4.50480198e+00 2.61543020e+00 18 2.43675256e+00 -3.59530304e+00 9.37164427e-01 19 -1.29863891e+00 -1.38506261e+00 1.62534187e+00 20 -4.42910733e+00 -3.30637391e+00 5.20388749e+00 21 5.34932319e+00 -1.69425593e+00 2.90467351e+00 22 6.73174567e+00 -4.16783298e+00 -3.54362243e+00 23 1.57726598e+00 -2.06840050e+00 1.80262867e-01 24 -2.75125375e+00 1.00612860e+00 5.34787809e+00 25 -5.77733180e+00 1.05974460e+00 -4.50654624e-01 26 -6.76052450e-01 6.94606539e+00 -1.67547618e+00 27 1.17480325e+00 -3.66007442e+00 7.28147469e+00 28 -3.11318089e+00 2.97731544e+00 1.08390191e+00 29 1.34432039e+00 2.42664330e-01 -9.58351881e-01 30 2.49198992e+00 2.74520752e+00 3.21240417e+00 31 3.19574712e+00 1.36412693e+00 4.44685605e+00 32 3.55747723e+00 5.06278452e+00 3.22929201e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -54.556108240404285 Forces: 1 -7.14139375e-01 -3.12009143e+00 -1.66136619e+00 2 -1.02314728e+00 -2.40888779e+00 -4.46066960e+00 3 -3.83009680e+00 -1.70574125e+00 -5.15076032e+00 4 -2.80333834e+00 2.28714699e+00 -2.68760872e+00 5 -9.92823425e-01 -1.65977471e+00 -4.27707369e+00 6 2.92218317e-01 2.51321664e+00 -2.70312455e+00 7 2.53891301e+00 -2.49926265e+00 5.52841285e+00 8 2.09140004e+00 -6.15714780e+00 1.89896103e+00 9 -3.22514905e+00 -9.78675209e-01 -2.68579327e+00 10 1.35627864e+00 2.52357226e+00 -3.13006759e+00 11 -3.44523222e+00 -3.49911206e-01 -1.80739513e+00 12 -4.17667600e+00 6.33733688e+00 1.98022430e+00 13 1.92729802e+00 1.33762838e+00 -5.53184417e+00 14 4.34870575e+00 4.55667812e+00 -4.65428022e+00 15 4.70327772e+00 -2.91325059e+00 -2.59153533e-01 16 -3.09404827e+00 5.21523139e+00 -1.83892337e+00 17 -3.76730094e+00 -4.50480198e+00 2.61543020e+00 18 2.43675256e+00 -3.59530304e+00 9.37164427e-01 19 -1.29863891e+00 -1.38506261e+00 1.62534187e+00 20 -4.42910733e+00 -3.30637391e+00 5.20388749e+00 21 5.34932319e+00 -1.69425593e+00 2.90467351e+00 22 6.73174567e+00 -4.16783298e+00 -3.54362243e+00 23 1.57726598e+00 -2.06840050e+00 1.80262867e-01 24 -2.75125375e+00 1.00612860e+00 5.34787809e+00 25 -5.77733180e+00 1.05974460e+00 -4.50654624e-01 26 -6.76052450e-01 6.94606539e+00 -1.67547618e+00 27 1.17480325e+00 -3.66007442e+00 7.28147469e+00 28 -3.11318089e+00 2.97731544e+00 1.08390191e+00 29 1.34432039e+00 2.42664330e-01 -9.58351881e-01 30 2.49198992e+00 2.74520752e+00 3.21240417e+00 31 3.19574712e+00 1.36412693e+00 4.44685605e+00 32 3.55747723e+00 5.06278452e+00 3.22929201e+00 MIXED STRUCTURE (pbc=False)-- Species = Co Cr Cu Fe Ni (Configuration in file "config-F-CoCrCuFeNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = -11.680806383981247 Forces: 1 -3.75079923e+00 -5.05323200e+00 -2.39133288e+00 2 9.45745419e-01 3.77326875e+00 -1.11971483e+01 3 -1.19187398e+00 -8.46816117e+00 3.97723059e+00 4 -1.05528618e+01 3.01103601e+00 2.70891176e+00 5 5.94842587e-01 -7.36331227e+00 -6.74557305e+00 6 1.91033437e+01 -5.99333883e+00 -1.71487678e+01 7 8.91254318e+00 -7.17902046e+00 3.42115267e-01 8 -1.62987262e+01 1.13324335e+01 1.56049303e+01 9 -6.50587515e+00 -3.12782154e+00 -9.41503700e+00 10 1.47740734e+00 4.00668375e+00 -4.17705210e+00 11 1.00168270e+01 -2.49655388e+00 3.26893888e+00 12 -5.75841801e+00 8.27668645e+00 -1.94192453e+00 13 -6.15430707e+00 -1.38178622e+00 -6.89401471e+00 14 4.59574162e+00 4.53113225e+00 -4.76555373e+00 15 4.82172247e+00 2.62394780e+00 8.33289060e-01 16 -4.48771590e-01 5.69398537e+00 4.09753411e+00 17 -4.20754964e+00 -5.33413478e+00 1.28685244e+00 18 4.82548969e+00 2.47898039e+00 -4.09107273e+00 19 1.60820457e+00 -3.04772231e+00 4.36534005e+00 20 -4.17152347e+00 -2.91129695e+00 4.43937196e+00 21 -2.15636298e+00 -8.18755815e+00 -1.23874160e-01 22 1.03984910e+01 -6.18471269e-01 9.80669350e-03 23 1.32129976e+00 -1.69413462e+00 1.01431362e+00 24 -6.78478489e+00 -1.99600365e+00 7.70859541e+00 25 -9.79636961e+00 6.69097605e-01 2.50993534e-01 26 3.87647376e+00 6.67588736e+00 3.16363902e+00 27 5.62435340e+00 1.36372798e+00 6.83000041e+00 28 -2.59044212e+00 2.80409988e+00 1.88973510e+00 29 -9.12276724e+00 -4.79550043e+00 -9.44071351e-01 30 7.00052126e+00 5.85217156e+00 -2.58229416e+00 31 8.00743991e+00 4.28142224e+00 7.29196621e+00 32 -3.63901365e+00 2.27348766e+00 3.33415214e+00 MIXED STRUCTURE (pbc=True)-- Species = Co Cr Cu Fe Ni (Configuration in file "config-T-CoCrCuFeNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = -40.36259454288806 Forces: 1 -2.34096629e+00 -9.67012901e-01 5.83250253e+00 2 -5.71043530e-01 1.98017572e+00 -4.34028609e+00 3 1.05367300e+00 6.43348097e-01 3.65512546e+00 4 -3.06568627e+00 8.47859183e+00 -2.63989278e+00 5 2.32665412e+00 -2.82355224e+00 -3.81683009e+00 6 1.89803777e+01 -6.40812378e+00 -9.46829037e+00 7 4.32823042e-01 -2.84963028e+00 -8.29993245e-01 8 -1.59399556e+01 1.21320267e+01 1.13436619e+01 9 -1.11589580e+01 -1.90106224e+00 -2.04921874e+00 10 2.24052411e+00 -4.78262541e+00 1.46268080e+00 11 7.93980295e+00 -3.15664874e+00 1.28312600e+00 12 -3.22373784e-01 -7.94221911e-01 -5.12390267e+00 13 -8.21544330e+00 -2.32435968e+00 -2.66311363e-01 14 3.06308613e+00 2.82958291e-01 -4.84591449e+00 15 5.05022829e+00 3.28655744e+00 -4.68062340e-02 16 -4.07789953e-01 2.12651738e+00 1.44057623e+00 17 -7.30668339e-01 -1.83750432e+00 2.33826458e+00 18 4.22241869e+00 2.30271738e+00 -5.03221140e+00 19 9.68190202e-01 2.68863910e+00 -2.69340123e+00 20 -3.08723840e+00 -2.76170633e+00 -4.94587178e-01 21 -4.02653120e+00 1.22150769e+00 -1.78631669e+00 22 9.39269072e-01 -1.98886664e+00 -1.15687333e-01 23 -2.67256113e+00 7.81498729e-01 -2.99210659e-01 24 -7.69224520e+00 -2.42192032e+00 5.51450415e+00 25 -4.02889857e+00 1.42037343e+00 -2.51774034e+00 26 5.70345502e+00 2.33134518e+00 1.10119519e+00 27 6.17273997e+00 1.81252905e+00 2.71060522e+00 28 -3.47030727e+00 -6.09108316e+00 2.65313755e+00 29 -8.95586880e+00 -4.87210301e+00 -8.29771238e-01 30 9.77199865e+00 3.82876287e+00 -2.89867020e+00 31 9.52388473e+00 3.50831230e+00 6.89611211e+00 32 -1.70258995e+00 -2.84544022e+00 3.86355064e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==100188== Memcheck, a memory error detector ==100188== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==100188== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==100188== Command: python runner2.py EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 ==100188== ==100428== Warning: invalid file descriptor 255988 in syscall close() ==100428== Warning: invalid file descriptor 255989 in syscall close() ==100428== Warning: invalid file descriptor 255990 in syscall close() ==100428== Warning: invalid file descriptor 255991 in syscall close() ==100428== Use --log-fd= to select an alternative log fd. ==100428== Warning: invalid file descriptor 255992 in syscall close() ==100428== Warning: invalid file descriptor 255993 in syscall close() ==100188== ==100188== HEAP SUMMARY: ==100188== in use at exit: 2,205,479 bytes in 1,644 blocks ==100188== total heap usage: 146,043 allocs, 144,399 frees, 402,244,379 bytes allocated ==100188== ==100188== LEAK SUMMARY: ==100188== definitely lost: 0 bytes in 0 blocks ==100188== indirectly lost: 0 bytes in 0 blocks ==100188== possibly lost: 198,622 bytes in 101 blocks ==100188== still reachable: 2,006,825 bytes in 1,542 blocks ==100188== suppressed: 32 bytes in 1 blocks ==100188== Rerun with --leak-check=full to see details of leaked memory ==100188== ==100188== For lists of detected and suppressed errors, rerun with: -s ==100188== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 9517 from 563) ================================================================================ 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.