<div dir="ltr"><div><div><div><div>Hi Rahul,<br><br></div>for this kind of setup I use typically &MULTIPLE_FORCE_EVALS to make sure that different Fist neighbor lists don't interfere with each other. The EAM part goes to a separate FORCE_EVAL und the rest of the QM/MM to another FORCE_EVAL. <br></div>But it's not possible to tell something more specific without knowing your input file.<br><br></div>Kind regards,<br></div>Dorothea<br></div><div class="gmail_extra"><br><div class="gmail_quote">2017-03-08 6:09 GMT+02:00 Rahul Hardikar <span dir="ltr"><<a href="mailto:hardika...@gmail.com" target="_blank">hardika...@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Following on yesterdays post, I got this error when I included EAM in MM and did a QM/MM calculation for Pt surfaces.<br><br> THERMOSTAT| Thermostat Info for PARTICLES<br> THERMOSTAT| Type of thermostat            Adaptive Langevin<br> THERMOSTAT| AD_LANGEVIN NH time constant [  fs]                         1000.00<br> THERMOSTAT| AD_LANGEVIN Langevin time constant [  fs]                    100.00<br> THERMOSTAT| End of Thermostat Info for PARTICLES<br><br> ************************** Velocities initialization **************************<br> Initial Temperature                   <wbr>                              <wbr>     0.00 K<br> COM velocity:            0.000000000000      0.000000000000      0.000000000000<br> *****************************<wbr>******************************<wbr>********************<br><br><br>  Translating the system in order to center the QM fragment in the QM box.<br>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>Image              PC                Routine            Line        Source             <br>cp2k.popt          0000000002A3AA51  Unknown               Unknown  Unknown<br>cp2k.popt          0000000002A38F07  Unknown               Unknown  Unknown<br>cp2k.popt          00000000029CAE24  Unknown               Unknown  Unknown<br>cp2k.popt          00000000029CAC36  Unknown               Unknown  Unknown<br>cp2k.popt          0000000002979656  Unknown               Unknown  Unknown<br>cp2k.popt          000000000298109D  Unknown               Unknown  Unknown<br>libpthread.so.0    00002B5243BE0100  Unknown               Unknown  Unknown<br>cp2k.popt          0000000001697B3D  manybody_eam_mp_d         144  manybody_eam.F<br>cp2k.popt          00000000012E09EC  fist_force_mp_fis         301  fist_force.F<br>cp2k.popt          0000000001803500  qmmm_force_mp_qmm         166  qmmm_force.F<br>cp2k.popt          0000000001371F64  qmmmx_force_mp_qm         229  qmmmx_force.F<br>cp2k.popt          00000000013701E8  qmmmx_force_mp_qm          97  qmmmx_force.F<br>cp2k.popt          0000000000A7E861  force_env_methods         231  force_env_methods.F<br>cp2k.popt          0000000000542697  md_run_mp_qs_mol_         381  md_run.F<br>cp2k.popt          0000000000541C16  md_run_mp_qs_mol_         156  md_run.F<br>cp2k.popt          0000000000420772  cp2k_runs_mp_run_         335  cp2k_runs.F<br>cp2k.popt          0000000000407D76  MAIN__                    281  cp2k.F<br>cp2k.popt          00000000004072CE  Unknown               Unknown  Unknown<br>libc.so.6          00002B5244F30B15  Unknown               Unknown  Unknown<br>cp2k.popt          00000000004071D9  Unknown               Unknown  Unknown<br><br><br>Hope this helps to understand where things are going wrong.<br>Regards,<br>Rahul<div><div class="h5"><br><br>On Tuesday, March 7, 2017 at 11:41:57 PM UTC+5:30, Rahul Hardikar wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear CP2K users,<br><br>I am simulating a QMMM system of Pt layers where the MM NONBONDED part includes EAM potential. It seems that the QMMM calculations stop (without error) while calculating FIST forces<br>when the EAM potential is included. However, when the Lennard-Jones potential (although not realistic) is used the calculations proceeds to the QM and MM sections.<br><br>Has anybody looked into such problem in their project? Any help will be appreciated!<br><br>Regards,<br>Rahul   <br></div></blockquote></div></div></div><div class="HOEnZb"><div class="h5">

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