Enter a model name: === Verification check vc-memory-leak start (2022-11-30 10:16:31) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_000 Supported species : Au Pt random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Au (Configuration in file "config-F-Au.xyz") ----------------------------------------------------------------------------------------------------- Energy = 630.2736772058369 Forces: 1 -4.06542027e+01 -4.30283966e+01 -6.41825927e+01 2 -3.35903631e+01 4.27111278e+01 -4.95756274e+01 3 1.26490200e+01 -4.28381888e+01 3.56305963e+01 4 -3.34019002e+01 3.48057255e+01 2.33948739e+01 5 3.76968192e+01 -7.63861187e+01 -2.90301860e+01 6 3.44544522e+01 1.36147232e+01 -4.02554320e+01 7 2.27239761e+01 -1.72709531e+02 -1.63285868e+02 8 -1.29555013e+02 -1.20008242e+02 1.71107357e+01 9 -7.38930080e+01 -1.27220279e+01 -7.56279245e+01 10 -3.95585636e+01 1.07615886e+02 -1.06074383e+02 11 -2.45917248e+01 -7.92542222e+01 7.95056616e+01 12 -4.34074680e+01 9.81884784e+01 -5.78273352e+01 13 -2.98601224e+01 -2.85304554e+01 -2.31437359e+02 14 3.37393168e+01 3.57955210e+01 -1.74512650e+01 15 2.43875695e+02 6.67723001e+01 7.81944472e+01 16 5.06432724e+01 1.32820476e+02 8.98997491e+01 17 -6.28022608e+01 -4.55588633e+01 -3.21964922e+01 18 3.18316319e+01 3.80545885e+01 -8.77671453e+00 19 2.58324186e+01 -6.14850094e+01 3.84008547e+01 20 -3.05148711e+01 3.61613248e+01 3.87425990e+01 21 -6.57398267e+01 -4.63720331e+01 4.36797413e+01 22 1.03375405e+02 1.45766447e+02 1.34344118e+02 23 1.95214973e+01 -1.03863413e+01 3.91675676e+01 24 1.93585349e+01 1.53169922e+01 2.46351337e+01 25 -3.26471890e+01 -8.71299661e+01 6.17192753e+01 26 -3.04178757e+01 9.11935972e+01 -4.82756218e+01 27 9.61656001e+01 -1.96414306e+02 5.56498457e+01 28 -1.74697557e+02 1.53504748e+02 2.54090163e+01 29 -4.06684084e+01 -5.96692556e+01 1.41698007e+01 30 4.02077778e+01 7.60919382e+01 -4.35373679e+01 31 6.94545008e+01 -7.94945898e+01 8.88805647e+01 32 4.44704367e+01 7.35736747e+01 7.89995876e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Au (Configuration in file "config-T-Au.xyz") ----------------------------------------------------------------------------------------------------- Energy = 630.2736772058369 Forces: 1 -4.06542027e+01 -4.30283966e+01 -6.41825927e+01 2 -3.35903631e+01 4.27111278e+01 -4.95756274e+01 3 1.26490200e+01 -4.28381888e+01 3.56305963e+01 4 -3.34019002e+01 3.48057255e+01 2.33948739e+01 5 3.76968192e+01 -7.63861187e+01 -2.90301860e+01 6 3.44544522e+01 1.36147232e+01 -4.02554320e+01 7 2.27239761e+01 -1.72709531e+02 -1.63285868e+02 8 -1.29555013e+02 -1.20008242e+02 1.71107357e+01 9 -7.38930080e+01 -1.27220279e+01 -7.56279245e+01 10 -3.95585636e+01 1.07615886e+02 -1.06074383e+02 11 -2.45917248e+01 -7.92542222e+01 7.95056616e+01 12 -4.34074680e+01 9.81884784e+01 -5.78273352e+01 13 -2.98601224e+01 -2.85304554e+01 -2.31437359e+02 14 3.37393168e+01 3.57955210e+01 -1.74512650e+01 15 2.43875695e+02 6.67723001e+01 7.81944472e+01 16 5.06432724e+01 1.32820476e+02 8.98997491e+01 17 -6.28022608e+01 -4.55588633e+01 -3.21964922e+01 18 3.18316319e+01 3.80545885e+01 -8.77671453e+00 19 2.58324186e+01 -6.14850094e+01 3.84008547e+01 20 -3.05148711e+01 3.61613248e+01 3.87425990e+01 21 -6.57398267e+01 -4.63720331e+01 4.36797413e+01 22 1.03375405e+02 1.45766447e+02 1.34344118e+02 23 1.95214973e+01 -1.03863413e+01 3.91675676e+01 24 1.93585349e+01 1.53169922e+01 2.46351337e+01 25 -3.26471890e+01 -8.71299661e+01 6.17192753e+01 26 -3.04178757e+01 9.11935972e+01 -4.82756218e+01 27 9.61656001e+01 -1.96414306e+02 5.56498457e+01 28 -1.74697557e+02 1.53504748e+02 2.54090163e+01 29 -4.06684084e+01 -5.96692556e+01 1.41698007e+01 30 4.02077778e+01 7.60919382e+01 -4.35373679e+01 31 6.94545008e+01 -7.94945898e+01 8.88805647e+01 32 4.44704367e+01 7.35736747e+01 7.89995876e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pt (Configuration in file "config-F-Pt.xyz") ----------------------------------------------------------------------------------------------------- Energy = -111.77379229458899 Forces: 1 -1.18442606e+00 -2.13327219e+00 -2.44004494e+00 2 3.01814448e+00 -3.06192646e+00 -7.28973264e+00 3 1.84032364e+00 -8.24887069e+00 -3.38756920e+00 4 -7.19654292e+00 2.59774552e+00 1.30638316e+00 5 1.19705377e+00 -2.60331418e+00 -2.49515653e+00 6 3.30523042e+00 -1.94646609e+00 -2.53273998e+00 7 2.79411135e+00 -2.96860603e+00 -1.50510829e+00 8 2.11778530e+00 1.54816723e+00 -6.76444588e+00 9 -8.09843891e+00 2.12358221e+00 -5.24937127e+00 10 -1.81757125e+00 5.98321011e+00 -8.32536082e+00 11 1.68579675e+00 -2.34785703e+00 3.44558382e+00 12 -3.97890083e+00 3.30400846e+00 1.68226375e-01 13 -3.08056373e+00 -1.63560717e+00 -6.00455344e+00 14 3.54573784e+00 3.44743011e+00 -1.62556842e+00 15 6.14301148e+00 2.47742215e+00 -1.28070290e+00 16 4.75394253e+00 6.14130159e+00 2.14278741e+00 17 -5.34201510e+00 -4.87260413e+00 2.11743981e+00 18 -1.37214639e+00 -2.48038235e+00 3.81902044e+00 19 2.89667312e+00 -4.19575585e+00 3.53985346e+00 20 -4.64655300e+00 2.17458541e+00 3.47949899e+00 21 -7.63439509e-01 -7.55150580e+00 2.42294119e+00 22 9.64223710e+00 -1.54973517e+00 2.41834091e+00 23 1.64749590e+00 -1.96625724e+00 1.97465203e+00 24 -3.57455593e+00 -3.50958880e+00 6.66253310e+00 25 -1.08100140e+01 -5.64408132e-01 -3.11619340e+00 26 -1.81457113e+00 8.63498317e+00 8.60266895e-01 27 3.11416494e+00 -2.15232464e+00 9.90287757e+00 28 -2.98579492e+00 4.05006410e+00 2.18982751e+00 29 6.07462218e-01 1.68869807e+00 -1.70433190e+00 30 3.67449810e+00 3.27855976e+00 -7.57810752e-01 31 4.91384150e+00 2.43858748e+00 3.06482063e+00 32 -2.31976747e-01 3.90013660e+00 4.96363707e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pt (Configuration in file "config-T-Pt.xyz") ----------------------------------------------------------------------------------------------------- Energy = -111.77379229458899 Forces: 1 -1.18442606e+00 -2.13327219e+00 -2.44004494e+00 2 3.01814448e+00 -3.06192646e+00 -7.28973264e+00 3 1.84032364e+00 -8.24887069e+00 -3.38756920e+00 4 -7.19654292e+00 2.59774552e+00 1.30638316e+00 5 1.19705377e+00 -2.60331418e+00 -2.49515653e+00 6 3.30523042e+00 -1.94646609e+00 -2.53273998e+00 7 2.79411135e+00 -2.96860603e+00 -1.50510829e+00 8 2.11778530e+00 1.54816723e+00 -6.76444588e+00 9 -8.09843891e+00 2.12358221e+00 -5.24937127e+00 10 -1.81757125e+00 5.98321011e+00 -8.32536082e+00 11 1.68579675e+00 -2.34785703e+00 3.44558382e+00 12 -3.97890083e+00 3.30400846e+00 1.68226375e-01 13 -3.08056373e+00 -1.63560717e+00 -6.00455344e+00 14 3.54573784e+00 3.44743011e+00 -1.62556842e+00 15 6.14301148e+00 2.47742215e+00 -1.28070290e+00 16 4.75394253e+00 6.14130159e+00 2.14278741e+00 17 -5.34201510e+00 -4.87260413e+00 2.11743981e+00 18 -1.37214639e+00 -2.48038235e+00 3.81902044e+00 19 2.89667312e+00 -4.19575585e+00 3.53985346e+00 20 -4.64655300e+00 2.17458541e+00 3.47949899e+00 21 -7.63439509e-01 -7.55150580e+00 2.42294119e+00 22 9.64223710e+00 -1.54973517e+00 2.41834091e+00 23 1.64749590e+00 -1.96625724e+00 1.97465203e+00 24 -3.57455593e+00 -3.50958880e+00 6.66253310e+00 25 -1.08100140e+01 -5.64408132e-01 -3.11619340e+00 26 -1.81457113e+00 8.63498317e+00 8.60266895e-01 27 3.11416494e+00 -2.15232464e+00 9.90287757e+00 28 -2.98579492e+00 4.05006410e+00 2.18982751e+00 29 6.07462218e-01 1.68869807e+00 -1.70433190e+00 30 3.67449810e+00 3.27855976e+00 -7.57810752e-01 31 4.91384150e+00 2.43858748e+00 3.06482063e+00 32 -2.31976747e-01 3.90013660e+00 4.96363707e+00 MIXED STRUCTURE (pbc=False)-- Species = Au Pt (Configuration in file "config-F-AuPt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 76.05284808032566 Forces: 1 -7.94041591e+00 -9.92764058e+00 -9.87598953e+00 2 1.99305856e+01 -2.82642438e+01 -2.02666653e+01 3 -3.64774049e+00 -2.58210489e+01 -4.05970228e+00 4 -1.85657212e+01 8.57914295e+00 -7.43580651e+00 5 -2.28730829e+01 -2.86736285e+01 -3.16288102e+01 6 3.03750957e+01 2.03388489e+01 -3.25074375e+01 7 3.54419976e+01 -4.08603989e+01 1.76426785e+01 8 -2.38570167e+01 3.11572807e+01 7.48735778e+00 9 -3.37708479e+01 1.87959934e+01 -1.66579135e+01 10 -5.42788855e+00 1.63782788e+01 -1.63861095e+01 11 -1.12800003e+01 -5.84069098e+00 1.72460227e+01 12 -1.39671440e+01 1.91568176e+01 -3.44435838e+00 13 1.60659141e+01 -6.50618527e+00 -3.22068969e+01 14 1.02996645e+01 5.43339711e+00 -8.94370303e+00 15 1.43366654e+01 1.23806309e+01 -4.46678626e+00 16 7.76831397e+00 2.84663989e+01 1.39587059e+01 17 -2.25897565e+01 -3.49406675e+01 -3.75898992e+00 18 5.99125496e+00 3.24288782e+01 -7.95000841e+00 19 -9.18581472e+00 -3.10954183e+01 3.72443996e+01 20 -2.12414513e+01 1.34030174e+01 2.68945642e+01 21 2.04670721e+01 -2.83455897e+01 -1.09568161e+01 22 2.75333000e+01 -7.12735890e+00 1.15790983e+01 23 1.16844665e+01 -1.13935274e+01 6.18274288e+00 24 -4.65048517e+00 1.30834085e+01 2.03631031e+01 25 -2.01639404e+01 -8.00108036e+00 2.31434490e+00 26 9.32078507e+00 1.89519369e+01 -1.05316312e+01 27 2.85645971e+01 -2.41921725e+01 1.80040666e+01 28 -3.73664864e+01 3.13552912e+01 1.86519384e+01 29 -1.18934638e+01 -5.38038768e+00 -6.23634929e+00 30 1.63808973e+01 1.80436512e+01 -1.16842649e+01 31 2.10800378e+01 -5.97331455e+00 2.55903922e+01 32 -6.81939143e+00 1.43903814e+01 1.58388238e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==208937== Memcheck, a memory error detector ==208937== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==208937== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==208937== Command: python runner2.py EAM_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_000 ==208937== ==210065== Warning: invalid file descriptor 1024 in syscall close() ==210065== Warning: invalid file descriptor 1025 in syscall close() ==210065== Warning: invalid file descriptor 1026 in syscall close() ==210065== Warning: invalid file descriptor 1027 in syscall close() ==210065== Use --log-fd= to select an alternative log fd. ==210065== Warning: invalid file descriptor 1028 in syscall close() ==210065== Warning: invalid file descriptor 1029 in syscall close() ==208937== ==208937== HEAP SUMMARY: ==208937== in use at exit: 2,257,799 bytes in 1,705 blocks ==208937== total heap usage: 89,303 allocs, 87,598 frees, 367,440,745 bytes allocated ==208937== ==208937== LEAK SUMMARY: ==208937== definitely lost: 0 bytes in 0 blocks ==208937== indirectly lost: 0 bytes in 0 blocks ==208937== possibly lost: 180,827 bytes in 103 blocks ==208937== still reachable: 2,076,940 bytes in 1,601 blocks ==208937== of which reachable via heuristic: ==208937== stdstring : 38 bytes in 1 blocks ==208937== suppressed: 32 bytes in 1 blocks ==208937== Rerun with --leak-check=full to see details of leaked memory ==208937== ==208937== For lists of detected and suppressed errors, rerun with: -s ==208937== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 7856 from 558) ================================================================================ 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. === Verification check vc-memory-leak end (2022-11-30 10:17:15) ===