<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. THERMOSTAT| Thermostat Info for PARTICLES THERMOSTAT| Type of thermostat Adaptive Langevin THERMOSTAT| AD_LANGEVIN NH time constant [ fs] 1000.00 THERMOSTAT| AD_LANGEVIN Langevin time constant [ fs] 100.00 THERMOSTAT| End of Thermostat Info for PARTICLES ************************** Velocities initialization ************************** Initial Temperature 0.00 K COM velocity: 0.000000000000 0.000000000000 0.000000000000 ******************************************************************************* Translating the system in order to center the QM fragment in the QM box. forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source cp2k.popt 0000000002A3AA51 Unknown Unknown Unknown cp2k.popt 0000000002A38F07 Unknown Unknown Unknown cp2k.popt 00000000029CAE24 Unknown Unknown Unknown cp2k.popt 00000000029CAC36 Unknown Unknown Unknown cp2k.popt 0000000002979656 Unknown Unknown Unknown cp2k.popt 000000000298109D Unknown Unknown Unknown libpthread.so.0 00002B5243BE0100 Unknown Unknown Unknown cp2k.popt 0000000001697B3D manybody_eam_mp_d 144 manybody_eam.F cp2k.popt 00000000012E09EC fist_force_mp_fis 301 fist_force.F cp2k.popt 0000000001803500 qmmm_force_mp_qmm 166 qmmm_force.F cp2k.popt 0000000001371F64 qmmmx_force_mp_qm 229 qmmmx_force.F cp2k.popt 00000000013701E8 qmmmx_force_mp_qm 97 qmmmx_force.F cp2k.popt 0000000000A7E861 force_env_methods 231 force_env_methods.F cp2k.popt 0000000000542697 md_run_mp_qs_mol_ 381 md_run.F cp2k.popt 0000000000541C16 md_run_mp_qs_mol_ 156 md_run.F cp2k.popt 0000000000420772 cp2k_runs_mp_run_ 335 cp2k_runs.F cp2k.popt 0000000000407D76 MAIN__ 281 cp2k.F cp2k.popt 00000000004072CE Unknown Unknown Unknown libc.so.6 00002B5244F30B15 Unknown Unknown Unknown cp2k.popt 00000000004071D9 Unknown Unknown Unknown Hope this helps to understand where things are going wrong. Regards, Rahul 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, 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 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. Has anybody looked into such problem in their project? Any help will be appreciated! Regards, Rahul </div></blockquote></div>