<div dir="ltr">Dear Wu,<div> </div><div>it would help if you sent you output, clarified the code version and the environment you used for you job. I does not look like a bug.</div><div> </div><div>Yours,</div><div> </div><div>Vladimir среда, 17 июля 2019 г., 15:34:08 UTC+2 пользователь Peiyao Wu написал:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"> I'm trying to run a first principle MD for a box with nitrogen and zeolite (structure with xyz coordinate). The job started running with no error message and terminate in about five minutes with "OT -----killed-----". What are some things that might be wrong in my input file? &GLOBAL PROJECT MOF RUN_TYPE MD ! limit the runs to 5min WALLTIME ! reduce the amount of IO IOLEVEL LOW &END GLOBAL &FORCE_EVAL METHOD QS !STRESS_TENSOR DIAGONAL_NUMERICAL &DFT BASIS_SET_FILE_NAME ~/cp2k/data/BASIS_MOLOPT POTENTIAL_FILE_NAME ~/cp2k/data/GTH_POTENTIALS &MGRID CUTOFF 300 NGRIDS 5 &END &QS METHOD GPW EPS_DEFAULT 1.0E-10 EXTRAPOLATION ASPC &END QS &POISSON PERIODIC XYZ &END &SCF EPS_SCF 1.0E-6 SCF_GUESS ATOMIC MAX_SCF 20 &OT MINIMIZER DIIS PRECONDITIONER FULL_KINETIC &END OT &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 10 &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 REFERENCE_C9_TERM .TRUE. LONG_RANGE_CORRECTION .TRUE. PARAMETER_FILE_NAME dftd3.dat REFERENCE_FUNCTIONAL PBE R_CUTOFF [angstrom] 10.0 EPS_CN 1.0E-6 &END PAIR_POTENTIAL &END VDW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 24.188 24.188 24.188 ALPHA_BETA_GAMMA 90.0 90.0 90.0 &END CELL &COORD @INCLUDE <a href="http://box1config.xyz" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fbox1config.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHLZt6ODgU62pX4Vp8-j2CWm-6AdQ';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fbox1config.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHLZt6ODgU62pX4Vp8-j2CWm-6AdQ';return true;">box1config.xyz</a> &END COORD &KIND Si BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q4 &END KIND &KIND Al BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q3 &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q6 ELEMENT O &END KIND &KIND Ca BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q10 &END KIND &KIND N BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q5 &END KIND &END SUBSYS&END FORCE_EVAL &MOTION &GEO_OPT OPTIMIZER LBFGS ! Good choice for 'small' systems (use LBFGS for large systems) MAX_ITER 100 MAX_DR [bohr] 0.003 ! adjust target as needed &LBFGS &END &END &MD ENSEMBLE NVT ! sampling the canonical ensemble, accurate properties might need NVE TEMPERATURE [K] 77.0 TIMESTEP [fs] 0.5 STEPS 100 # GLE thermostat as generated at <a href="http://epfl-cosmo.github.io/gle4md" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fepfl-cosmo.github.io%2Fgle4md\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFTPPvBlKuANngeLG-fs7SSHzZUtQ';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fepfl-cosmo.github.io%2Fgle4md\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFTPPvBlKuANngeLG-fs7SSHzZUtQ';return true;">http://epfl-cosmo.github.io/gle4md</a> # GLE provides an effective NVT sampling. &THERMOSTAT TYPE NOSE REGION MASSIVE &NOSE LENGTH 3 YOSHIDA 3 TIMECON [wavenumber_t] 1000.0 MTS 2 &END NOSE &END THERMOSTAT &END &PRINT &TRAJECTORY &EACH MD 1 &END EACH &END TRAJECTORY &VELOCITIES OFF &END VELOCITIES &FORCES OFF &END FORCES &RESTART_HISTORY &EACH MD 500 &END EACH &END RESTART_HISTORY &RESTART BACKUP_COPIES 3 &EACH MD 1 &END EACH &END RESTART &END PRINT &END MOTION </div></blockquote></div></div>