!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Mo__MO_534363225491_002 Supported species : Mo random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Mo (Configuration in file "config-F-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 701.747943256 Forces: 1 -2.32141622e+01 -4.61735779e+01 -4.91491437e+01 2 -2.27885903e+01 3.35778050e+01 -4.07275389e+01 3 3.19616645e+01 -8.11271329e+01 -3.73497203e+01 4 -5.56559897e+01 3.34067155e+01 4.51350250e+00 5 -5.57310805e+00 -7.56396313e+01 -2.10323395e+01 6 4.59533113e+01 2.94919343e+01 -4.94854384e+01 7 4.27007705e+01 -1.41806358e+02 -1.04440553e+02 8 -7.06522104e+01 -5.30993193e+01 -9.35490398e+00 9 -4.72621059e+01 -3.85222701e+01 -8.22086287e+01 10 -2.31607575e+01 9.12027274e+01 -9.74681829e+01 11 -1.78402626e+01 -6.58465748e+01 1.60165065e+01 12 -5.58777786e+01 7.90406432e+01 1.06556281e+01 13 -3.42149357e+01 -6.88340709e+01 -2.00377812e+02 14 4.37546618e+01 5.41803410e+01 -3.60675767e+01 15 1.85057768e+02 -2.27283671e+01 4.82063211e+01 16 2.69823259e+01 1.51284173e+02 6.70156702e+01 17 -8.93955391e+01 -5.62196236e+01 -1.43051911e+01 18 5.27920526e+01 7.10130933e+01 4.33994293e+01 19 2.28167125e+01 -6.58311551e+01 3.58659543e+01 20 -3.33484429e+01 4.15624972e+01 4.18437848e+01 21 -5.96906714e+01 -5.69290767e+01 3.92100569e+01 22 1.02736474e+02 1.14263207e+02 7.98228038e+01 23 2.47981395e+01 -1.48774750e+01 5.48195062e+01 24 1.36801889e+01 3.10699029e+01 2.60055496e+01 25 -6.68983282e+01 -2.96995190e+01 4.53286924e+01 26 -3.03899248e+01 9.98448491e+01 -4.46916840e+01 27 5.35817159e+01 -1.56687138e+02 5.77821303e+01 28 -1.32444508e+02 1.10743130e+02 2.69899460e+01 29 -3.99407044e+01 -5.80842791e+01 4.25344261e+01 30 4.69564099e+01 7.42030568e+01 -7.32376946e+00 31 7.26103711e+01 -5.66591755e+01 7.28674645e+01 32 4.19654539e+01 7.38806686e+01 8.11051105e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mo (Configuration in file "config-T-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1106.02348219 Forces: 1 1.47714719e+02 -1.09874444e+02 3.22794018e+01 2 -1.53958934e+02 3.70018945e+01 1.80476064e+02 3 2.71653455e+01 -8.53899278e+00 -2.98645156e+01 4 4.33637339e+01 6.33733671e+01 -3.24593988e+01 5 2.12911700e+01 -2.34316425e+01 7.47611861e-02 6 -1.60046476e+02 1.86875068e+02 2.11596810e+02 7 -1.30170846e+01 -1.33275883e+02 -1.03845174e+02 8 -7.06354347e+01 -5.51120118e+01 -1.08516870e+01 9 -9.03321884e+01 -1.06102437e+02 7.45344937e+01 10 -5.18513892e+01 5.01106407e+01 -4.31180469e+01 11 -2.05620892e+01 -6.41626099e+01 1.44677919e+01 12 1.70693734e+01 3.31610482e+01 4.36535898e+01 13 -2.76339658e+01 -7.94822952e+01 -1.62276130e+02 14 -4.26652285e+01 2.68763746e+01 -6.53720715e+01 15 1.44943059e+02 -2.16754761e+01 4.55810743e+01 16 3.49800672e+01 1.08427364e+02 7.15345917e+01 17 3.27495541e+01 -9.77816496e+01 -9.58919485e+00 18 5.63710604e+01 6.84087262e+01 4.41889995e+01 19 2.34421922e+01 9.18296820e+00 2.66345975e+01 20 1.92031580e+02 1.80401725e+02 -2.87759342e+01 21 -6.16110176e+01 -8.55247786e+00 4.24977095e+01 22 -2.13398884e+01 1.72205940e+02 1.02721287e+02 23 -1.82102586e+02 -1.95135001e+02 -2.27025755e+02 24 1.49371126e+02 4.99550129e+01 -1.95547972e+02 25 -2.73525557e+01 -4.21706324e+01 4.45088533e+01 26 -2.37407551e+01 2.71886577e+01 -5.60210962e+01 27 1.11927197e+02 -1.61247141e+02 -6.10527220e+01 28 -1.37031809e+02 1.24221567e+02 -3.74893395e+01 29 -3.73890530e+01 -5.59996512e+01 4.48043251e+01 30 -9.41181656e-01 3.16683211e+01 5.78853953e+00 31 5.49391372e+01 -6.34121257e+01 5.55886216e+01 32 6.48523228e+01 5.68957935e+01 2.23575258e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==1236== Memcheck, a memory error detector ==1236== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==1236== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==1236== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Mo__MO_534363225491_002 ==1236== ==1236== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==1236== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==1236== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==1236== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==1236== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==1236== by 0x4010732: call_init (dl-init.c:72) ==1236== by 0x4010732: _dl_init (dl-init.c:119) ==1236== by 0x40151FE: dl_open_worker (dl-open.c:522) ==1236== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==1236== by 0x40147C9: _dl_open (dl-open.c:605) ==1236== by 0x544CF95: dlopen_doit (dlopen.c:66) ==1236== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==1236== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==1236== by 0x544D734: _dlerror_run (dlerror.c:162) ==1236== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==1236== ==1236== ==1236== HEAP SUMMARY: ==1236== in use at exit: 4,603,010 bytes in 3,908 blocks ==1236== total heap usage: 119,207 allocs, 115,299 frees, 58,508,970 bytes allocated ==1236== ==1236== LEAK SUMMARY: ==1236== definitely lost: 0 bytes in 0 blocks ==1236== indirectly lost: 0 bytes in 0 blocks ==1236== possibly lost: 182,191 bytes in 111 blocks ==1236== still reachable: 4,420,819 bytes in 3,797 blocks ==1236== suppressed: 0 bytes in 0 blocks ==1236== Rerun with --leak-check=full to see details of leaked memory ==1236== ==1236== For counts of detected and suppressed errors, rerun with: -v ==1236== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2507 from 176) ================================================================================ 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.