<div>Because I cannot upload file to Google, the input file is attache by the text below</div><div><br></div><div>==================== ff.in ======================</div><div><div>&GLOBAL</div><div> PROJECT REFTRAJ</div><div> RUN_TYPE MD</div><div> IOLEVEL SILENT</div><div>&END GLOBAL</div><div>&FORCE_EVAL</div><div> METHOD FIST</div><div> &MM</div><div> &FORCEFIELD</div><div> &CHARGE</div><div> ATOM H</div><div> CHARGE ${Q_H}</div><div> &END CHARGE</div><div> &CHARGE</div><div> ATOM O</div><div> CHARGE ${Q_O}</div><div> &END CHARGE</div><div> &BOND</div><div> ATOMS H O</div><div> KIND Harmonic</div><div> K [kcalmol/angstrom^2] ${K_HO}</div><div> R0 [angstrom] ${R0_HO}</div><div> &END BOND</div><div> &BOND</div><div> ATOMS H H</div><div> KIND Harmonic</div><div> K [angstrom^-2eV] 0</div><div> R0 [angstrom] 10</div><div> &END BOND</div><div> &BEND</div><div> ATOMS H O H</div><div> KIND Harmonic</div><div> K [kcalmol/rad^2] ${K_HOH}</div><div> THETA0 [deg] ${THETA0_HOH}</div><div> &END BEND</div><div> &NONBONDED</div><div> &LENNARD-JONES</div><div> ATOMS H H</div><div> EPSILON [eV] ${EPS_HH}</div><div> SIGMA [angstrom] ${SIGMA_HH}</div><div> RCUT [angstrom] 12.0</div><div> &END LENNARD-JONES</div><div> &LENNARD-JONES</div><div> ATOMS H O</div><div> EPSILON [eV] ${EPS_HO}</div><div> SIGMA [angstrom] ${SIGMA_HO}</div><div> RCUT [angstrom] 12.0</div><div> &END LENNARD-JONES</div><div> &LENNARD-JONES</div><div> ATOMS O O</div><div> EPSILON [eV] ${EPS_OO}</div><div> SIGMA [angstrom] ${SIGMA_OO}</div><div> RCUT [angstrom] 12.0</div><div> &END LENNARD-JONES</div><div> &END NONBONDED</div><div> &END FORCEFIELD</div><div> &POISSON</div><div> &EWALD</div><div> EWALD_TYPE none</div><div> &END EWALD</div><div> &END POISSON</div><div> &END MM</div><div> &SUBSYS</div><div> &CELL</div><div> ABC [angstrom] 15 15 15</div><div> &END CELL</div><div> &COORD</div><div> O 0.0000000088 0.0557750059 0.0000001699</div><div> H 0.7708525135 0.6566165527 0.0000000037</div><div> H -0.7708525030 0.6566165448 0.0000000042</div><div> &END COORD</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div></div><div>=============================================</div><div>===============ff_run_match.in =================</div><div><div>@SET SYSTEM run-1H2O-FF_MATCH</div><div>&GLOBAL</div><div> PROGRAM OPTIMIZE_INPUT</div><div> RUN_TYPE NONE</div><div> PROJECT FITIT</div><div> SEED 12345</div><div>&END GLOBAL</div><div>&OPTIMIZE_INPUT</div><div> METHOD FORCE_MATCHING</div><div> ACCURACY 1e-8</div><div> STEP_SIZE 10 </div><div> MAX_FUN 100000</div><div> &FORCE_MATCHING</div><div> OPTIMIZE_FILE_NAME ff.in</div><div> REF_TRAJ_FILE_NAME ../1.5-1H2O-AIMD/run-1H2O-AIMD.xyz</div><div> REF_FORCE_FILE_NAME ../1.5-1H2O-AIMD/run-1H2O-AIMD.force </div><div> GROUP_SIZE <span style="white-space:pre"> </span> 2</div><div> ENERGY_WEIGHT 0.000001</div><div> SHIFT_QM -17.167771952287758</div><div> SHIFT_MM 0.0</div><div># Skip the first configurations in the reference trajectory</div><div> #FRAME_START 10</div><div> &COMPARE_ENERGIES</div><div> &EACH</div><div> POWELL_OPT 5</div><div> &END EACH</div><div> &END COMPARE_ENERGIES</div><div> &END FORCE_MATCHING</div><div> &RESTART</div><div> &EACH</div><div> POWELL_OPT 5</div><div> &END EACH</div><div> &END RESTART</div><div> &HISTORY</div><div> &EACH</div><div> POWELL_OPT 5</div><div> &END EACH</div><div> &END HISTORY</div><div> ! will be randomized by 10%</div><div> RANDOMIZE_VARIABLES 10</div><div># Bonded interactions</div><div> &VARIABLE</div><div> LABEL K_HO</div><div> VALUE 900 </div><div> &END VARIABLE</div><div> &VARIABLE</div><div> LABEL R0_HO</div><div> VALUE 0.9773</div><div> FIXED T</div><div> &END VARIABLE</div><div> &VARIABLE</div><div> LABEL K_HOH</div><div> VALUE 110 </div><div> &END VARIABLE</div><div> &VARIABLE</div><div> LABEL THETA0_HOH</div><div> VALUE 104.13 </div><div> FIXED T</div><div> &END VARIABLE</div><div> &VARIABLE</div><div> LABEL Q_H</div><div> VALUE 0.37471 </div><div> FIXED T</div><div> &END VARIABLE</div><div> &VARIABLE</div><div> LABEL Q_O</div><div> VALUE -0.74942 </div><div> FIXED T</div><div> &END VARIABLE</div><div># Non-bonded interactions</div><div> &VARIABLE</div><div> LABEL EPS_HH</div><div> VALUE 0.0</div><div> FIXED T</div><div> &END VARIABLE</div><div> &VARIABLE</div><div> LABEL EPS_HO</div><div> VALUE 0.0</div><div> FIXED T</div><div> &END VARIABLE</div><div> &VARIABLE</div><div> LABEL EPS_OO</div><div> VALUE 0.0</div><div> FIXED T</div><div> &END VARIABLE</div><div> &VARIABLE</div><div> LABEL SIGMA_HH</div><div> VALUE 2.5</div><div> FIXED T</div><div> &END VARIABLE</div><div> &VARIABLE</div><div> LABEL SIGMA_HO</div><div> VALUE 0.9</div><div> FIXED T</div><div> &END VARIABLE</div><div> &VARIABLE</div><div> LABEL SIGMA_OO</div><div> VALUE 2.5</div><div> FIXED T</div><div> &END VARIABLE</div><div>&END OPTIMIZE_INPUT</div></div><div>================================</div><br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2020年10月23日星期五 UTC+8 下午3:32:29<Gaoyong Liu> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi,<div><br></div><div>An error appeared when I do the task6 of the <a href="https://www.cp2k.org/exercises:2014_uzh_molsim:h2o_ff" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://www.cp2k.org/exercises:2014_uzh_molsim:h2o_ff&source=gmail&ust=1603778504738000&usg=AFQjCNH8EO0rxj_Q34IypxmXvRyhPtGp4w">official examples</a>. </div><div>The task6 is that fitted force field parameters. </div><div><br></div><div>error details :</div><div>----------------- Dividing Line ------------------------------</div><div>..........</div><div><div> DBCSR| Multiplication size stacks 3</div><div><br></div><div> FORCE_MATCHING| good morning....</div><div><br></div><div>Program received signal SIGSEGV: Segmentation fault - invalid memory reference.</div><div><br></div><div>Backtrace for this error:</div><div>#0 0x2b3a14be8dfd in ???</div><div>#1 0x2b3a14be8013 in ???</div><div>#2 0x2b3a159f43ff in ???</div><div>#3 0xb4eaaa in force_matching</div><div> at /data/lgy_data/cp2k_compile/src/optimize_input.F:226</div><div>#4 0xb4eaaa in __optimize_input_MOD_run_optimize_input</div><div> at /data/lgy_data/cp2k_compile/src/optimize_input.F:146</div><div>#5 0x45eedc in cp2k_run</div><div> at /data/lgy_data/cp2k_compile/src/start/cp2k_runs.F:257</div><div>#6 0x4621cf in __cp2k_runs_MOD_run_input</div><div> at /data/lgy_data/cp2k_compile/src/start/cp2k_runs.F:965</div><div>#7 0x44f46f in cp2k</div><div> at /data/lgy_data/cp2k_compile/src/start/cp2k.F:296</div><div>#8 0x40893c in main</div><div> at /data/lgy_data/cp2k_compile/src/start/cp2k.F:45</div><div>[1] 24363 segmentation fault (core dumped) cp2k.ssmp -i <a href="http://ff_match.in" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=http://ff_match.in&source=gmail&ust=1603778504739000&usg=AFQjCNEaWpGLY862GgGYfHND0ryVg-455w">ff_match.in</a></div></div><div>----------------- Dividing Line ------------------------------<br></div><div><br></div><div>I have tried use other version to fix this error.</div><div><br></div><div>1. use ssmp version on github release 7.1 --------- same error</div><div>2. use ssmp version on github release 6.1 --------- same error</div><div>3. run "ulimit -s unlimited" mentioned by <a href="https://groups.google.com/g/cp2k/c/91_1kGYg55w/m/xK6gnpLCAgAJ" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/g/cp2k/c/91_1kGYg55w/m/xK6gnpLCAgAJ&source=gmail&ust=1603778504739000&usg=AFQjCNE2HxH1azMfSbm78gOij2YYeAm0IA">this</a> ------- same error</div><div><br></div><div>If any help, thank you.</div><div><br></div></blockquote></div>