!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Jelinek_1972_Ar__MO_831902330215_003 Supported species : Ar random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ar (Configuration in file "config-F-Ar.xyz") ----------------------------------------------------------------------------------------------------- Energy = 291.54164690534515 Forces: 1 -8.14552759e+00 -1.33114115e+01 -1.39139152e+01 2 -1.13109152e+01 1.73391678e+01 -1.82273577e+01 3 -1.66233907e+00 -1.92763258e+01 -1.83296873e+00 4 -1.14611243e+01 8.31674351e+00 7.34173150e+00 5 1.68345861e+01 -2.81750463e+01 -7.57822199e+00 6 8.41729359e+00 1.08174552e+00 -1.24864344e+01 7 1.12187240e+01 -3.84072819e+01 -3.25918682e+01 8 -1.06862364e+01 -1.29369752e+01 -6.23133272e+00 9 -1.51174492e+01 -1.91072387e+01 -3.40204903e+01 10 -1.49217345e+00 2.97162018e+01 -2.96432057e+01 11 -1.01839487e+01 -1.82717504e+01 1.57349843e+01 12 -2.16973574e+01 2.55545262e+01 1.83578245e+01 13 -5.06592689e+00 -1.44082475e+01 -5.51565498e+01 14 1.32117998e+01 1.57009146e+01 -1.23903714e+01 15 4.77042804e+01 -1.22994146e+01 6.61960486e+00 16 3.80733326e+00 4.07036411e+01 1.61087298e+01 17 -1.82024800e+01 -9.48696530e+00 -5.71502608e+00 18 -8.57287697e+00 1.09231164e+01 7.70671549e+00 19 4.65467375e+00 -1.79022605e+01 1.18227835e+01 20 -9.38357025e+00 9.81353656e+00 1.10736264e+01 21 -1.11202333e+01 -2.09111419e+01 9.91986308e+00 22 2.86173995e+01 2.74603031e+01 2.42781501e+01 23 9.00500752e+00 -4.88567550e+00 1.30052079e+01 24 3.75005904e+00 6.66220046e+00 1.33498017e+01 25 -1.82424006e+01 -8.66832592e+00 -7.21741561e+00 26 -7.92958252e+00 2.87581763e+01 -1.24621138e+01 27 1.50110849e+01 -3.91810682e+01 2.10668276e+01 28 -3.55774766e+01 3.16450691e+01 1.13564403e+01 29 -7.98680547e+00 -1.23883991e+01 1.12562052e+01 30 1.68082115e+01 2.35476327e+01 1.14898716e+01 31 2.25236931e+01 -8.54352427e+00 1.63353386e+01 32 1.22742774e+01 2.09380776e+01 2.26435653e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ar (Configuration in file "config-T-Ar.xyz") ----------------------------------------------------------------------------------------------------- Energy = 291.54164690534515 Forces: 1 -8.14552759e+00 -1.33114115e+01 -1.39139152e+01 2 -1.13109152e+01 1.73391678e+01 -1.82273577e+01 3 -1.66233907e+00 -1.92763258e+01 -1.83296873e+00 4 -1.14611243e+01 8.31674351e+00 7.34173150e+00 5 1.68345861e+01 -2.81750463e+01 -7.57822199e+00 6 8.41729359e+00 1.08174552e+00 -1.24864344e+01 7 1.12187240e+01 -3.84072819e+01 -3.25918682e+01 8 -1.06862364e+01 -1.29369752e+01 -6.23133272e+00 9 -1.51174492e+01 -1.91072387e+01 -3.40204903e+01 10 -1.49217345e+00 2.97162018e+01 -2.96432057e+01 11 -1.01839487e+01 -1.82717504e+01 1.57349843e+01 12 -2.16973574e+01 2.55545262e+01 1.83578245e+01 13 -5.06592689e+00 -1.44082475e+01 -5.51565498e+01 14 1.32117998e+01 1.57009146e+01 -1.23903714e+01 15 4.77042804e+01 -1.22994146e+01 6.61960486e+00 16 3.80733326e+00 4.07036411e+01 1.61087298e+01 17 -1.82024800e+01 -9.48696530e+00 -5.71502608e+00 18 -8.57287697e+00 1.09231164e+01 7.70671549e+00 19 4.65467375e+00 -1.79022605e+01 1.18227835e+01 20 -9.38357025e+00 9.81353656e+00 1.10736264e+01 21 -1.11202333e+01 -2.09111419e+01 9.91986308e+00 22 2.86173995e+01 2.74603031e+01 2.42781501e+01 23 9.00500752e+00 -4.88567550e+00 1.30052079e+01 24 3.75005904e+00 6.66220046e+00 1.33498017e+01 25 -1.82424006e+01 -8.66832592e+00 -7.21741561e+00 26 -7.92958252e+00 2.87581763e+01 -1.24621138e+01 27 1.50110849e+01 -3.91810682e+01 2.10668276e+01 28 -3.55774766e+01 3.16450691e+01 1.13564403e+01 29 -7.98680547e+00 -1.23883991e+01 1.12562052e+01 30 1.68082115e+01 2.35476327e+01 1.14898716e+01 31 2.25236931e+01 -8.54352427e+00 1.63353386e+01 32 1.22742774e+01 2.09380776e+01 2.26435653e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==72192== Memcheck, a memory error detector ==72192== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==72192== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==72192== Command: python runner2.py Morse_Shifted_Jelinek_1972_Ar__MO_831902330215_003 ==72192== ==73767== Warning: invalid file descriptor 1048564 in syscall close() ==73767== Warning: invalid file descriptor 1048565 in syscall close() ==73767== Warning: invalid file descriptor 1048566 in syscall close() ==73767== Warning: invalid file descriptor 1048567 in syscall close() ==73767== Use --log-fd= to select an alternative log fd. ==73767== Warning: invalid file descriptor 1048568 in syscall close() ==73767== Warning: invalid file descriptor 1048569 in syscall close() ==73768== Warning: invalid file descriptor 1048564 in syscall close() ==73768== Warning: invalid file descriptor 1048565 in syscall close() ==73768== Warning: invalid file descriptor 1048566 in syscall close() ==73768== Warning: invalid file descriptor 1048567 in syscall close() ==73768== Use --log-fd= to select an alternative log fd. ==73768== Warning: invalid file descriptor 1048568 in syscall close() ==73768== Warning: invalid file descriptor 1048569 in syscall close() ==73769== Warning: invalid file descriptor 1048564 in syscall close() ==73769== Warning: invalid file descriptor 1048565 in syscall close() ==73769== Warning: invalid file descriptor 1048566 in syscall close() ==73769== Warning: invalid file descriptor 1048567 in syscall close() ==73769== Use --log-fd= to select an alternative log fd. ==73769== Warning: invalid file descriptor 1048568 in syscall close() ==73769== Warning: invalid file descriptor 1048569 in syscall close() ==73770== Warning: invalid file descriptor 1048564 in syscall close() ==73770== Warning: invalid file descriptor 1048565 in syscall close() ==73770== Warning: invalid file descriptor 1048566 in syscall close() ==73770== Warning: invalid file descriptor 1048567 in syscall close() ==73770== Use --log-fd= to select an alternative log fd. ==73770== Warning: invalid file descriptor 1048568 in syscall close() ==73770== Warning: invalid file descriptor 1048569 in syscall close() ==73771== Warning: invalid file descriptor 1048564 in syscall close() ==73771== Warning: invalid file descriptor 1048565 in syscall close() ==73771== Warning: invalid file descriptor 1048566 in syscall close() ==73771== Warning: invalid file descriptor 1048567 in syscall close() ==73771== Use --log-fd= to select an alternative log fd. ==73771== Warning: invalid file descriptor 1048568 in syscall close() ==73771== Warning: invalid file descriptor 1048569 in syscall close() ==73772== Warning: invalid file descriptor 1048564 in syscall close() ==73772== Warning: invalid file descriptor 1048565 in syscall close() ==73772== Warning: invalid file descriptor 1048566 in syscall close() ==73772== Warning: invalid file descriptor 1048567 in syscall close() ==73772== Use --log-fd= to select an alternative log fd. ==73772== Warning: invalid file descriptor 1048568 in syscall close() ==73772== Warning: invalid file descriptor 1048569 in syscall close() ==72192== ==72192== HEAP SUMMARY: ==72192== in use at exit: 1,718,292 bytes in 1,321 blocks ==72192== total heap usage: 31,396 allocs, 30,075 frees, 38,293,289 bytes allocated ==72192== ==72192== LEAK SUMMARY: ==72192== definitely lost: 0 bytes in 0 blocks ==72192== indirectly lost: 0 bytes in 0 blocks ==72192== possibly lost: 178,943 bytes in 97 blocks ==72192== still reachable: 1,539,349 bytes in 1,224 blocks ==72192== suppressed: 0 bytes in 0 blocks ==72192== Rerun with --leak-check=full to see details of leaked memory ==72192== ==72192== For counts of detected and suppressed errors, rerun with: -v ==72192== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 11248 from 590) ================================================================================ 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.