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IMD – the ITAP molecular dynamics simulation package


IMD is a computer simulation package designed for large-scale simulation studies in materials sciences. IMD can be run with a large number of effective many-body interactions which can be produced from ab-initio calculations. This report is intended to give an overview of the following topics: how to obtain IMD, the design of IMD, capabilities of IMD with special focus on laser ablation, and interaction of IMD with other codes.

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  1. J. Stadler, R. Mikula, H.-R. Trebin, Int. J. Mod. Phys. C 8, 1131 (1997)

    ADS  Article  Google Scholar 

  2. J. Roth, F. Gähler, H.-R. Trebin, Int. J. Mod. Phys. C 11, 317 (2000)

    ADS  Google Scholar 

  3. H.-R. Trebin, P. Brommer, M. Engel, F. Gähler, S. Hocker, F. Rösch, J. Roth, in Properties and applications of complex intermetallics, edited by E. Belin-Ferre (World Scientific, 2009), pp. 291–329

  4. J. Roth, in Sustained simulation performance 2013, edited by M.M. Resch, W. Bez, E. Forcht, H. Kobayashi, Y. Kovalenko (Springer, Heidelberg, 2013), pp. 63–76

  5. Webpage of CRC 716:

  6. J. Roth, J. Karlin, M. Sartison, A. Krauß, in High performance computing in science and engineering 12, edited by W.E. Nagel, D.B. Kröner, M.M. Resch (Springer, Cham, 2016), pp. 105–117

  7. C. Begau, Talk at the CECAM School, Particle-based simulations for hard and soft matter (2014), available as CECAM_Workshop_Begau2.pdf at

  8. IMD at GitHub:

  9. IMD at Sourceforge:

  10. IMD tutorials at CECAM:,

  11. MPI:

  12. OpenMP:

  13. C. Begau, G. Sutmann, Comp. Phys. Comm. 190, 51 (2015)

    ADS  Article  Google Scholar 

  14. J. Tersoff, Phys. Rev. B 39, 5566 (1989)

    ADS  Article  Google Scholar 

  15. F.H. Stillinger, T.A. Weber, Phys. Rev. B 31, 5262 (1985)

    ADS  Article  Google Scholar 

  16. P.N. Keating, Phys. Rev. 145, 637 (1966)

    ADS  Article  Google Scholar 

  17. D. Wolf, P. Keblinksi, S.R. Phillpot, J. Eggebrecht, J. Chem. Phys. 110, 8254 (1999)

    ADS  Article  Google Scholar 

  18. P. Brommer, P. Beck, A. Chatzopoulos, F. Gähler, J. Roth, H.-R. Trebin, J. Chem. Phys. 132, 194109 (2010)

    ADS  Article  Google Scholar 

  19. J. Amodeo, C. Begau, E. Bitzek, Mat. Res. Lett. 2, 6 (2014)

    Google Scholar 

  20. P. Kizler, S. Schmauder, Comp. Mat. Sci. 39, 205 (2007)

    Article  Google Scholar 

  21. W. Sekkal, A. Zaoui, S. Schmauder, Appl. Phys. Lett. 86, 163108 (2005)

    ADS  Article  Google Scholar 

  22. A.-P. Prskalo, S. Schmauder, C. Ziebert, J. Ye, S. Ulrich, Comp. Mat. Sci. 50, 1320 (2011)

    Article  Google Scholar 

  23. J. Roth, Phys. Rev. B 71, 064102 (2005)

    ADS  Article  Google Scholar 

  24. J. Roth, Phys. Rev. B 72, 014125 (2005)

    ADS  Article  Google Scholar 

  25. J. Roth, Phys. Rev. B 72, 014126 (2005)

    ADS  Article  Google Scholar 

  26. M. Hohl, J. Roth, H.-R. Trebin, Eur. Phys. J. B 17, 595 (2000)

    ADS  Article  Google Scholar 

  27. F. Niekiel, E. Bitzek, E. Spiecker, ACS Nano 25, 1629 (2014)

    Article  Google Scholar 

  28. C. Begau, A. Hartmaier, E. George, G. Pharr, Acta Mater. 59, 934 (2011)

    Article  Google Scholar 

  29. J.D. Honeycutt, H.C. Andersen, J. Phys. Chem. 91, 4950 (1987)

    Article  Google Scholar 

  30. A.S. Clarke, H. Jónsson, Phys. Rev. E 47, 3975 (1993)

    ADS  Article  Google Scholar 

  31. M.P. Allen, D.J. Tildesley, Computer simulations of liquids (Clarendon Pr, Oxford, 1987)

  32. S. Sonntag, J. Roth, F. Gähler, H.-R. Trebin, Appl. Surf. Sci. 255, 9742 (2009)

    ADS  Article  Google Scholar 

  33. J. Roth, A. Kiselev, H.-R. Trebin, in 2016 Progress in electromagnetic research symposium (PIERS) 2016, pp. 2420–2424

  34. M.E. Povarnitsyn, N.E. Andreev, E.M. Apfelbaum, T.E. Itina, K.V. Khishchenko, O.F. Kostenko, P.R. Levashov, M.E. Veysman, App. Surf. Sci. 258, 9480 (2012)

    ADS  Article  Google Scholar 

  35. S. Scharring, M. Patrizio, H.-A. Eckel, J. Roth, M. Povarnitsyn, in High performance computing in science and engineering 17, edited by W.E. Nagel, D.B. Kröner, M.M. Resch (Springer, 2018), pp. 169–186

  36. A. Kiselev, J. Roth, H.-R. Trebin, in High performance computing in science and engineering 16, edited by W.E. Nagel, D.B. Kröner, M.M. Resch(Springer, Cham, 2016), p. 189–202

  37. J. Roth, H.-R. Trebin, A. Kiselev, D.-M. Rapp, Appl. Phys. A 122, 500 (2016)

    ADS  Article  Google Scholar 

  38. N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller, J. Chem. Phys. 21, 1087 (1953)

    ADS  Article  Google Scholar 

  39. F. Ercolessi, J. B. Adams, Europhys. Lett. 26, 583 (1994)

    ADS  Article  Google Scholar 

  40. potfit :

  41. P. Brommer, F. Gähler, Model. Simul. Mater. Sci. Eng. 15, 295 (2007)

    ADS  Article  Google Scholar 

  42. P. Brommer, A. Kiselev, D. Schopf, P. Beck, J. Roth, H.-R. Trebin, Model. Simul. Mater. Sci. Eng. 23, 074002 (2015)

    ADS  Article  Google Scholar 

  43. Megamol:, S. Grottel, M. Krone, C. Müller, G. Reina, T. Ertl, IEEE Trans. Visualization Comput. Graphics 21, 201 (2015)

    Article  Google Scholar 

  44. ovito:, A. Stukowski, Model. Simul. Mater. Sci. Eng. 18, 015012 (2010)

    ADS  Article  Google Scholar 

  45. PICLAS:

  46. C.D. Munz, M. Auweter-Kurtz, S. Fasoulas, A. Mirza, P. Ortwein, M. Pfeiffer, T. Stindl, Comptes Rendus Mécanique 342, 662 (2014)

    ADS  Article  Google Scholar 

  47. OpenKIM:

  48. E.B. Tadmor, R.S. Elliott, J.P. Sethna, R.E. Miller, C.A. Becker, JOM 63, 17 (2011)

    Article  Google Scholar 

  49. E.B. Tadmor, R.S. Elliott, S.R. Phillpot, S.B. Sinnott, Curr. Op. in Sol. Stat. Mat. Sci. 17, 298 (2013)

    ADS  Article  Google Scholar 

  50. ScaFaCoS:

  51. A. Arnold, M. Bolten, H. Dachsel, F. Fahrenberger, F. Gähler, R. Halver, F. Heber, M. Hofmann, C. Holm, J. Iseringhausen, I. Kabadshow, O. Lenz, M. Pippig, D. Potts, G. Sutmann, Phys. Rev. E 88, 063308 (2013)

    ADS  Article  Google Scholar 

  52. nMOLDYN:

  53. High performance computing in science and engineering, edited by W.E. Nagel, D.B. Kröner, M.M. Resch (Springer Verlag). IMD reports are found in the volumes for the years ‘99, 2000, 2001, ‘02, ‘03, ‘10, ‘11, ‘12, ‘13, ‘14, ‘16, ‘17

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Roth, J., Eisfeld, E., Klein, D. et al. IMD – the ITAP molecular dynamics simulation package. Eur. Phys. J. Spec. Top. 227, 1831–1836 (2019).

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