<div dir="ltr">Thank you Dorothea,<br><br>From what I understand from the online documentation, one can only use the EIP and FIST with the MIXED method. The mixed method fails when QS is used in one of the FORCE_EVALs.<br><br>Regards,<br>Rahul<br><br>On Wednesday, March 8, 2017 at 2:25:31 PM UTC+5:30, Dorothea Golze wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><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><br><div class="gmail_quote">2017-03-08 6:09 GMT+02:00 Rahul Hardikar <span dir="ltr"><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="zP3E57nTDgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hardi...@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><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><div>
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