!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_Tersoff_PRB39_1989_CSi__MO_171585019474_000 Supported species : C Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = C (Configuration in file "config-F-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3896.68883002 Forces: 1 -3.76543171e+02 -3.29564723e+02 -3.96293079e+02 2 1.43672878e+01 1.34228251e+02 -5.17524668e+02 3 -8.34480625e+01 -4.47483348e+02 1.77917888e+02 4 -2.90286135e+02 3.17601017e+02 -9.40337752e+00 5 2.38554378e+02 -3.82267165e+02 8.64899478e+01 6 1.13182243e+02 3.51159426e+01 -2.26740777e+02 7 1.50543266e+02 -2.26836722e+02 -8.61391967e+01 8 1.42648974e+01 -5.31649842e+02 5.66712540e+01 9 -1.52542488e+02 -1.55389071e+02 -5.41299557e+02 10 -5.63244239e+01 5.69973298e+02 -5.19451786e+02 11 -1.17583048e+02 -2.34528958e+02 -5.02425028e+00 12 -5.00073096e+02 3.62241253e+02 2.09741512e+02 13 1.97503195e+02 -1.10194828e+02 -5.28896910e+02 14 2.13518049e+02 2.62764404e+02 -2.22981285e+02 15 4.47997474e+02 8.93342593e+01 -2.43079058e+02 16 7.85428349e+01 3.13307390e+02 2.65722817e+02 17 -4.71561000e+02 -3.17294735e+02 -1.11357225e+02 18 5.81735082e+01 1.80389555e+02 -1.05940322e+02 19 2.45820213e+02 -5.39198101e+02 2.51085660e+02 20 -4.45660846e+02 1.61804530e+02 3.66377712e+02 21 2.28895153e+01 -1.95777143e+02 7.45796290e+01 22 3.07710110e+02 4.08730960e+01 1.46254844e+02 23 8.77960919e+01 -5.14903467e+01 1.14255739e+02 24 2.52712680e+02 5.85023241e+01 2.70734126e+02 25 -8.41212901e+02 -1.86307546e+02 -3.82198762e+02 26 3.60091152e+02 6.38289389e+02 -1.56576608e+02 27 8.83352559e+01 -6.45945164e+02 3.23786498e+02 28 -4.77426919e+02 6.64200819e+02 6.32530057e+02 29 6.32895310e+01 2.00175077e+02 2.51970105e+02 30 2.88494787e+02 2.40921979e+02 1.59204407e+02 31 2.89952305e+02 -1.33180894e+02 2.98056499e+02 32 2.78923317e+02 2.17386003e+02 3.67528167e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = C (Configuration in file "config-T-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3896.68883002 Forces: 1 -3.76543171e+02 -3.29564723e+02 -3.96293079e+02 2 1.43672878e+01 1.34228251e+02 -5.17524668e+02 3 -8.34480625e+01 -4.47483348e+02 1.77917888e+02 4 -2.90286135e+02 3.17601017e+02 -9.40337752e+00 5 2.38554378e+02 -3.82267165e+02 8.64899478e+01 6 1.13182243e+02 3.51159426e+01 -2.26740777e+02 7 1.50543266e+02 -2.26836722e+02 -8.61391967e+01 8 1.42648974e+01 -5.31649842e+02 5.66712540e+01 9 -1.52542488e+02 -1.55389071e+02 -5.41299557e+02 10 -5.63244239e+01 5.69973298e+02 -5.19451786e+02 11 -1.17583048e+02 -2.34528958e+02 -5.02425028e+00 12 -5.00073096e+02 3.62241253e+02 2.09741512e+02 13 1.97503195e+02 -1.10194828e+02 -5.28896910e+02 14 2.13518049e+02 2.62764404e+02 -2.22981285e+02 15 4.47997474e+02 8.93342593e+01 -2.43079058e+02 16 7.85428349e+01 3.13307390e+02 2.65722817e+02 17 -4.71561000e+02 -3.17294735e+02 -1.11357225e+02 18 5.81735082e+01 1.80389555e+02 -1.05940322e+02 19 2.45820213e+02 -5.39198101e+02 2.51085660e+02 20 -4.45660846e+02 1.61804530e+02 3.66377712e+02 21 2.28895153e+01 -1.95777143e+02 7.45796290e+01 22 3.07710110e+02 4.08730960e+01 1.46254844e+02 23 8.77960919e+01 -5.14903467e+01 1.14255739e+02 24 2.52712680e+02 5.85023241e+01 2.70734126e+02 25 -8.41212901e+02 -1.86307546e+02 -3.82198762e+02 26 3.60091152e+02 6.38289389e+02 -1.56576608e+02 27 8.83352559e+01 -6.45945164e+02 3.23786498e+02 28 -4.77426919e+02 6.64200819e+02 6.32530057e+02 29 6.32895310e+01 2.00175077e+02 2.51970105e+02 30 2.88494787e+02 2.40921979e+02 1.59204407e+02 31 2.89952305e+02 -1.33180894e+02 2.98056499e+02 32 2.78923317e+02 2.17386003e+02 3.67528167e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Si (Configuration in file "config-F-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 253.161961752 Forces: 1 -1.44365101e+01 -1.00321216e+01 -9.72477377e+00 2 1.12943578e+00 1.43026601e-01 -2.97754837e+01 3 4.44076688e+01 -4.29177822e+01 -2.05620794e+01 4 -5.10967042e+01 6.17659165e+00 -3.87370204e+01 5 -1.66429615e+01 -2.95238420e+01 -3.20276236e+01 6 3.98656970e+01 3.41659855e+00 -2.49560025e+01 7 1.36054493e+01 -1.93225245e+01 6.38539764e+00 8 2.15496688e+00 -2.66810880e+01 8.57301560e+00 9 -2.33902608e+01 -8.94167864e+00 -7.00682584e+00 10 1.51804627e+01 2.28682458e+01 -1.42096513e+01 11 6.21139120e-01 3.30920265e+01 -1.69752171e+01 12 -4.57921256e+01 1.46932260e+01 -4.36864781e+01 13 -2.30008024e+01 -2.24873580e+00 -4.08511040e+01 14 2.19477260e+01 1.51638656e+01 -1.58914699e+01 15 4.73857922e+01 9.47450805e+00 -1.97288422e+01 16 -3.66179314e+01 4.07758982e+01 -2.45789668e+01 17 -3.24966721e+01 -5.29395436e+01 3.54837427e+01 18 3.75582673e+01 -3.04227482e+01 1.65630907e+01 19 -2.27551869e+00 -1.32154567e+01 1.05718570e+01 20 -2.93599814e+01 -1.19109692e+01 2.71500981e+01 21 -2.92153110e+01 -2.79350012e+01 -3.48502315e+01 22 4.55616922e+01 -2.80783482e+01 8.11204382e+00 23 4.28351641e+01 -2.57087063e+01 2.66241971e+01 24 -1.34358681e+01 9.83055828e+00 3.35377340e+01 25 -5.00302855e+01 5.04842195e+01 1.15982195e+01 26 2.54999140e+01 1.32216714e+01 3.58011041e+01 27 1.51451758e+01 2.06853232e+01 2.92644692e+01 28 -1.85189328e+01 1.51118851e+01 1.53041772e+01 29 -4.34385382e+01 1.63664932e+01 1.91132522e+01 30 4.36100542e+01 2.84613641e+01 3.49511980e+01 31 2.88786160e+01 1.67769927e+01 3.99961001e+01 32 4.36118232e+00 1.31360518e+01 1.45320734e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 602.426272735 Forces: 1 5.35603264e+01 3.38957060e+01 -8.91144267e+01 2 1.24032385e+01 8.82279494e+00 2.77979963e+00 3 7.80495479e+01 1.26776941e+01 -2.86774542e+01 4 -1.29758741e+01 1.71590455e+01 -5.40126738e+01 5 -2.31190147e+01 -5.00099411e+01 2.16833317e+01 6 2.39576426e+01 -7.96899916e+00 -1.78762640e+00 7 -7.08376590e+01 1.91454575e+01 6.09711825e+01 8 1.86593297e+00 -2.47466392e+01 1.17695941e+01 9 1.47624580e+01 -1.23062941e+01 1.73567444e+01 10 2.90564268e+01 1.87308210e+01 3.14222679e+01 11 8.29555491e-01 3.29679709e+01 -1.65479362e+01 12 -3.04054878e+01 -9.03582888e+01 -7.28686429e+01 13 -4.89343661e+01 -1.25292769e+00 -1.04242370e+01 14 -1.14533124e+01 -5.07124838e+00 -1.88322453e+01 15 2.55142708e+01 8.27103228e+00 -2.45402734e+01 16 -4.36800025e+01 2.74581520e+01 -2.61441579e+01 17 -6.08882490e+01 2.73622774e+01 8.43968334e+01 18 4.08072893e+01 -2.54852890e+01 1.50621201e+01 19 1.65340792e+01 1.66039562e+01 -9.11974907e+00 20 -8.42626532e+00 -3.38503151e+01 1.08150993e+00 21 -4.38501527e+01 9.15663337e+00 -4.40937676e+01 22 -1.62296920e+01 -3.60602944e+01 1.91423956e+01 23 3.72702135e+01 -9.61955223e+00 3.08170787e+01 24 -2.83773057e+01 2.90607526e+01 -1.39634725e+01 25 -1.01389805e+01 7.44491936e+01 2.02411110e+01 26 6.35780967e+01 -5.67143463e+01 5.10975510e+01 27 2.33118335e+01 -3.27965654e+00 -9.31777419e-01 28 -4.48181962e+01 4.59171292e+00 -4.78893069e+00 29 -5.43138272e+01 1.84835904e+01 1.60279679e+01 30 4.83124221e+01 -2.51230491e+01 3.05271187e+01 31 2.31050822e+01 2.93273309e+01 -6.84619078e+00 32 1.55299693e+01 -6.31728034e+00 8.31695522e+00 MIXED STRUCTURE (pbc=False)-- Species = C Si (Configuration in file "config-F-CSi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 47.8103952462 Forces: 1 -5.50923402e+01 -5.14476343e+01 -4.83145430e+01 2 5.35025763e+01 4.51206673e+01 -4.79928590e+01 3 1.00356284e+01 -3.21759012e+01 2.34085155e+01 4 -3.47021177e+01 4.50846323e+01 3.79349952e+01 5 5.59254867e+00 -5.26271651e+00 -4.74852399e-01 6 9.68112751e+00 -8.90890541e+00 -7.63610422e+00 7 3.67893397e+00 -2.02866507e+00 -7.09079383e+00 8 7.99020734e+00 -1.22309660e+01 1.81246507e+01 9 8.80753919e-01 -1.07424047e+00 5.10887518e+00 10 -1.01676859e+01 7.59710021e+00 -8.52586595e+00 11 -1.96111969e+00 -2.54486139e+00 4.08346569e+00 12 -5.07138693e+00 2.15732034e+01 -2.84360158e+01 13 1.77889486e+00 1.46646639e+01 -2.61050925e+01 14 -3.54375916e+00 -2.67109060e+00 2.82896678e+00 15 1.78601873e+01 1.21111506e+01 4.35213925e+00 16 -7.39120881e+00 1.61586360e+01 -2.64507924e+01 17 -6.16182257e+00 -1.19905418e+01 1.06961338e+01 18 -1.86067174e+01 2.21535852e+01 4.31839065e+00 19 -4.27893172e+00 -8.75164388e+00 1.18234938e+01 20 -4.46073538e+00 3.88402096e+00 -1.89831241e+00 21 -1.77594651e+01 -6.12251160e+01 -8.95545094e+00 22 5.25956903e+01 2.58739972e+01 -2.33106867e+00 23 1.17791359e+01 -1.04759869e+01 1.12406737e+01 24 -6.39413774e+00 1.08792820e-01 2.44038093e+01 25 -9.66512355e-01 -2.78061350e+01 2.07783159e+01 26 -4.43213433e+00 6.73070202e+00 6.12055715e+00 27 -2.18936994e+01 -2.51365857e+01 2.56262099e+00 28 -2.09556745e+00 1.98396857e+00 1.07483638e+01 29 -2.23385024e+01 1.08731544e+01 -8.30903845e+00 30 1.91416903e+01 5.47469845e+00 1.52419604e+01 31 1.84851554e+00 5.27861885e+00 8.28046289e+00 32 3.09519539e+01 1.90593980e+01 4.64398855e-01 MIXED STRUCTURE (pbc=True)-- Species = C Si (Configuration in file "config-T-CSi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 119.054638597 Forces: 1 -7.20432185e+01 -4.49077561e+01 -3.70507727e+01 2 5.66810674e+01 5.40671644e+01 -3.50142724e+01 3 1.04680920e+01 -2.50805604e+01 2.39186487e+01 4 -1.77508035e+01 5.22843866e+01 3.92527986e+01 5 8.40273233e+00 -2.25085407e+00 -3.12277332e+00 6 5.75172386e+00 -1.13774752e+01 -1.07466549e+01 7 -1.51842675e+01 -1.26797916e+00 -2.11372802e+01 8 8.79115820e+00 -1.19900653e+01 1.81965684e+01 9 -2.38237503e+00 -5.21876909e-01 -6.54061797e+00 10 -8.28061737e+00 1.40990203e+00 2.37123846e+01 11 -2.73403661e+00 9.47991758e-01 3.87137616e+00 12 2.34070955e+00 -9.28359811e+00 -4.59854804e+01 13 1.54512658e+00 9.04826022e+00 -1.28022292e+01 14 -1.24621712e+00 3.01479334e+00 -5.02971559e+00 15 -3.85767579e+00 8.01062087e+00 2.96455281e-01 16 -1.80696320e+01 2.60028541e+00 -3.23163533e+01 17 2.49494326e+01 7.46233639e+00 3.53479987e+01 18 -2.03816380e+01 2.28157160e+01 4.40863218e+00 19 2.34345299e+01 1.09773533e+01 -1.51331086e+01 20 2.12803685e+00 2.48494647e+00 3.94115251e+00 21 -2.02486512e+01 -4.16514885e+01 7.99728519e-01 22 3.99437625e+01 3.24274574e+01 -4.94697961e-01 23 6.60058221e+00 -1.33614788e+01 1.95390929e+01 24 -5.58624232e+00 -3.13069372e+00 2.19282454e+01 25 1.07422202e+01 -2.39789221e+01 2.89451968e+01 26 -7.14527471e+00 -5.26551318e+00 7.85884654e+00 27 -2.55030577e+01 -3.50044908e+01 -2.53305638e+00 28 -2.67330751e+01 -2.05556238e+01 -4.51224342e+00 29 -2.17840388e+01 1.49573845e+01 -8.66938078e+00 30 1.70304398e+01 -7.41965599e+00 1.76655946e+01 31 1.06762365e+01 8.20990463e+00 1.03745109e+01 32 3.94449706e+01 2.63295289e+01 -1.89685936e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==27695== Memcheck, a memory error detector ==27695== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==27695== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==27695== Command: python runner2.py Tersoff_LAMMPS_Tersoff_PRB39_1989_CSi__MO_171585019474_000 ==27695== ==27695== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==27695== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==27695== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==27695== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27695== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27695== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27695== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27695== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27695== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27695== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27695== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27695== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27695== Warning: set address range perms: large range [0x23429000, 0x33929000) (defined) ==27695== Warning: set address range perms: large range [0x2366d000, 0x33929000) (defined) ==27695== Warning: set address range perms: large range [0x23429000, 0x33929000) (noaccess) ==27695== Warning: set address range perms: large range [0x23429000, 0x33929000) (defined) ==27695== Warning: set address range perms: large range [0x2366d000, 0x33929000) (defined) ==27695== Warning: set address range perms: large range [0x23429000, 0x33929000) (noaccess) ==27695== Warning: set address range perms: large range [0x23429000, 0x33929000) (defined) ==27695== Warning: set address range perms: large range [0x2366d000, 0x33929000) (defined) ==27695== Warning: set address range perms: large range [0x23429000, 0x33929000) (noaccess) ==27695== ==27695== HEAP SUMMARY: ==27695== in use at exit: 4,045,834 bytes in 5,793 blocks ==27695== total heap usage: 155,052 allocs, 149,259 frees, 59,701,472 bytes allocated ==27695== ==27695== LEAK SUMMARY: ==27695== definitely lost: 0 bytes in 0 blocks ==27695== indirectly lost: 0 bytes in 0 blocks ==27695== possibly lost: 162,822 bytes in 96 blocks ==27695== still reachable: 3,883,012 bytes in 5,697 blocks ==27695== suppressed: 0 bytes in 0 blocks ==27695== Rerun with --leak-check=full to see details of leaked memory ==27695== ==27695== For counts of detected and suppressed errors, rerun with: -v ==27695== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2411 from 154) ================================================================================ 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.