!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Ca__MO_159753408472_001 Supported species : Ca random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ca (Configuration in file "config-F-Ca.xyz") ----------------------------------------------------------------------------------------------------- Energy = 749.167497522 Forces: 1 -3.24172218e+01 -2.73209798e+01 -4.16096141e+01 2 -4.19819801e+00 1.35267675e+01 -4.18369466e+01 3 1.35374658e+01 -5.29307734e+01 9.24364218e+00 4 -4.46954960e+01 2.30018620e+01 5.60041912e+00 5 1.19638456e+01 -3.48716872e+01 -2.51310816e+01 6 2.79805251e+01 4.41832303e+00 -3.11077726e+01 7 2.29170352e+01 -3.57640193e+01 -1.29206060e+00 8 6.39895657e+00 -2.60229987e+01 -5.37342154e+00 9 -2.69511180e+01 -1.32339088e+01 -4.35387019e+01 10 -9.40586750e-01 4.04629668e+01 -2.88183316e+01 11 -1.01793334e+01 -2.85571635e+00 -5.31866112e-01 12 -3.09324280e+01 3.84902339e+01 7.93712015e+00 13 2.02659095e+00 -6.47883065e+00 -5.47173555e+01 14 2.63095384e+01 3.17212616e+01 -2.65005810e+01 15 4.82501326e+01 -1.14294066e+01 -1.25019185e+00 16 4.70510702e-01 4.75126531e+01 7.39127405e-01 17 -3.19279933e+01 -2.67899843e+01 9.34485865e+00 18 2.12302123e+00 4.56783556e+00 1.46378976e+01 19 3.31227731e-01 -2.35928355e+01 2.70700125e+01 20 -1.90903133e+01 6.33492194e+00 2.20030605e+01 21 -1.99048977e+00 -3.02213950e+01 3.18986485e+00 22 3.68686070e+01 6.57746250e+00 1.02212540e+01 23 1.67222166e+01 -1.21538509e+01 2.06750666e+01 24 2.20387865e+00 -1.10610182e+01 2.97400551e+01 25 -2.95437185e+01 -1.86069812e+00 1.70838438e+01 26 -2.07613125e+01 4.64465081e+01 -2.57851326e+00 27 -2.35985608e+01 -1.62647628e+01 3.14366318e+01 28 -2.22040735e+01 1.57705251e+01 1.27811293e+01 29 1.77247267e+00 -6.05609605e+00 1.87715561e+01 30 2.98193324e+01 2.77661075e+01 1.58671750e+00 31 3.69627849e+01 -6.47042277e+00 2.56383119e+01 32 1.27727016e+01 3.87819559e+01 3.65858694e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ca (Configuration in file "config-T-Ca.xyz") ----------------------------------------------------------------------------------------------------- Energy = 981.443515472 Forces: 1 9.40923468e+00 -1.75587484e+01 -1.86446382e+01 2 -3.32711870e+00 2.11164934e+01 -1.37753276e+01 3 2.14261971e+01 -1.43169193e+01 1.98008614e+01 4 -2.32209619e+00 3.29483901e+01 1.14121475e+01 5 8.47422285e+00 -1.41967413e+01 -5.04539608e+00 6 -1.54256087e+01 2.93098959e+01 -1.19314417e+00 7 -1.31515454e+01 -4.47222890e+00 9.08163794e+00 8 -3.33394287e-02 -2.46914750e+01 -2.09772119e+00 9 -3.38174540e+00 -3.14115958e+01 -1.78395092e+01 10 3.48439128e+00 1.25845025e+01 -5.87749121e+00 11 -6.25752953e+00 -6.60305180e+00 6.56418829e+00 12 1.81155537e+01 7.06725899e+00 2.45083604e+01 13 2.38085524e+00 -1.21473892e+01 -8.29277885e+00 14 -2.20842398e+01 1.10371394e+01 -3.09625674e+01 15 1.30744829e+01 -2.29136134e+01 4.84053405e+00 16 -5.73874175e+00 1.90573726e+01 4.06719832e+00 17 1.21248561e+01 -1.79051209e+01 6.73264484e+00 18 9.55760392e+00 1.04276884e+01 1.26390924e+01 19 1.51235433e+00 1.58691731e+00 1.88675090e+00 20 2.23905758e+01 3.58198729e+01 -1.05539788e+01 21 -5.34520152e+00 1.09301627e+01 2.65144548e+00 22 -1.01894566e+01 2.58488578e+01 1.02547916e+01 23 -2.41984252e+01 -2.13970584e+01 -9.64878785e+00 24 -1.92583148e+00 -7.67478796e+00 -1.32705204e+01 25 8.41658403e+00 -1.49107200e+01 1.64191940e+01 26 -2.16577608e+01 1.20243997e+01 -7.19507734e+00 27 -2.14204360e+01 -2.57771701e+01 -7.29185793e+00 28 1.74572190e+00 4.46599859e+00 -1.08375648e+01 29 -8.78354580e-01 -1.00222603e+01 1.60760480e+01 30 -2.52206671e+00 4.63745302e+00 5.66954812e+00 31 1.33948990e+01 -1.73221826e+01 4.61745425e+00 32 1.43519651e+01 2.44586602e+01 5.30446366e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==25291== Memcheck, a memory error detector ==25291== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==25291== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==25291== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Ca__MO_159753408472_001 ==25291== ==25291== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==25291== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==25291== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==25291== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==25291== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==25291== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==25291== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==25291== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==25291== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==25291== ==25291== HEAP SUMMARY: ==25291== in use at exit: 4,036,487 bytes in 5,770 blocks ==25291== total heap usage: 83,590 allocs, 77,820 frees, 53,296,481 bytes allocated ==25291== ==25291== LEAK SUMMARY: ==25291== definitely lost: 0 bytes in 0 blocks ==25291== indirectly lost: 0 bytes in 0 blocks ==25291== possibly lost: 162,838 bytes in 96 blocks ==25291== still reachable: 3,873,649 bytes in 5,674 blocks ==25291== suppressed: 0 bytes in 0 blocks ==25291== Rerun with --leak-check=full to see details of leaked memory ==25291== ==25291== For counts of detected and suppressed errors, rerun with: -v ==25291== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2371 from 149) ================================================================================ 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.