<div dir="ltr">Marcella would know better, but I think it is probably only in 2.7<div><br></div><div>Matt<br><br>On Wednesday, September 16, 2015 at 10:43:08 AM UTC+1, Olivia Lynes wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">I'm running CP2K 2.6, are these fixes included in the 2.6.1 sub release?<div><br></div><div>thanks</div><div><br></div><div>Olivia<br><br>On Wednesday, September 16, 2015 at 9:33:36 AM UTC+1, Matt W wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Hi,</div><div><br></div>which version of CP2K are you running? There was a bug fix for NPT and the GAPW method several months ago.<div><br></div><div>Matt<br><br>On Tuesday, September 15, 2015 at 5:11:44 PM UTC+1, Olivia Lynes wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Is it still the case that the GAPW stress tensor is not debugged?<div><br></div><div>I'm getting a similar error when I run an AIMD calculation with GAPW and Mg.</div><div><br></div><div><div>******************************<wbr>******************************<wbr>*</div><div> *** ERROR in rs_pw_transfer (MODULE realspace_grid_types) ***</div><div> *****************************<wbr>******************************<wbr>**</div><div><br></div><div> *** Different rs and pw indentitfiers ***</div><div><br></div><div> *** Program stopped at line number 740 of MODULE realspace_grid_types ***</div><div><br></div><div> ===== Routine Calling Stack ===== </div><div><br></div><div> 14 rs_pw_transfer_RS2PW_280</div><div> 13 rs_pw_transfer</div><div> 12 put_rho0_on_grid</div><div> 11 prepare_gapw_den</div><div> 10 qs_ks_build_kohn_sham_matrix</div><div> 9 rebuild_ks_matrix</div><div> 8 qs_ks_update_qs_env</div><div> 7 init_scf_loop</div><div> 6 scf_env_do_scf</div><div> 5 qs_energies_scf</div><div> 4 qs_forces</div><div> 3 velocity_verlet</div><div> 2 qs_mol_dyn_low</div><div> 1 CP2K</div><div> CP2K| Abnormal program termination, stopped by process number 0</div></div><div><br></div><div>I've attached my input and output file for the job. It seems to be working with GPW without issue, but ideally this job will be replicated with Mg which needs GAPW as I understand it.</div><div><br></div><div>Many thanks</div><div><br></div><div>Olivia</div><div><br></div><div><br><br>On Wednesday, March 4, 2009 at 5:04:02 PM UTC, Andrzej wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Users, <br> <br>When I tried to perform cell optimization with the input below, I got <br>an error: <br>* <br> *** ERROR in rs_pw_transfer *** <br> * <br> <br> <br> *** different rs and pw indentitfiers *** <br> <br> <br> ===== Routine Calling Stack ===== <br> <br> 18 rs_pw_transfer_RS2PW_0 <br> 17 rs_pw_transfer <br> 16 put_rho0_s_on_grid <br> 15 prepare_gapw_den <br> 14 qs_ks_build_kohn_sham_matrix <br> 13 qs_ks_update_qs_env <br> 12 init_scf_loop <br> 11 scf_env_do_scf <br> 10 qs_energies <br> 9 qs_forces <br> 8 cp_eval_at <br> 7 geoopt_bfgs <br> 6 cp_geo_opt <br> 5 cp_eval_at <br> 4 cp_cg_main <br> 3 geoopt_cg <br> 2 cp_cell_opt <br> 1 CP2K <br> <br>But the same settings work for ENERGY_FORCE. <br>Here is the input: <br>&GLOBAL <br> PROJECT cellopt <br> PRINT_LEVEL HIGH <br> RUN_TYPE CELL_OPT <br> SAVE_MEM <br> FLUSH_SHOULD_FLUSH <br>&END GLOBAL <br>#&EXT_RESTART <br>#RESTART_FILE_NAME <br>#&END EXT_RESTART <br> <br>&MOTION <br> &CELL_OPT <br> KEEP_ANGLES <br> OPTIMIZER CG <br> &CG <br> &LINE_SEARCH <br> TYPE 2PNT <br> &END LINE_SEARCH <br> &END CG <br> &END CELL_OPT <br> &GEO_OPT <br> MAX_ITER 500 <br># OPTIMIZER CG <br> &END GEO_OPT <br>&END MOTION <br> <br>&FORCE_EVAL <br> <br> METHOD Quickstep <br> STRESS_TENSOR NUMERICAL <br> <br> &DFT <br># WFN_RESTART_FILE_NAME <br> &MGRID <br> CUTOFF 200 <br> &END MGRID <br> &QS <br> EPS_DEFAULT 1.0E-12 <br> MAP_CONSISTENT <br> METHOD GAPW <br> &END QS <br> &SCF <br> MAX_SCF 200 <br> EPS_SCF 1.0E-6 <br># SCF_GUESS RESTART <br> &OT <br> MINIMIZER DIIS <br> N_DIIS 7 <br> PRECONDITIONER FULL_ALL <br> &END OT <br> &OUTER_SCF <br> MAX_SCF 20 <br> &END OUTER_SCF <br> &PRINT <br> &RESTART_HISTORY OFF <br> &END <br> &RESTART <br> &EACH <br> QS_SCF 0 <br> &END <br> ADD_LAST NUMERIC <br> &END <br> &END <br> &END SCF <br> &XC <br> &XC_GRID <br> XC_DERIV SPLINE2 <br> &END XC_GRID <br> &XC_FUNCTIONAL BLYP <br> &END XC_FUNCTIONAL <br> &vdW_POTENTIAL <br> DISPERSION_FUNCTIONAL PAIR_POTENTIAL <br> &PAIR_POTENTIAL <br> TYPE GRIMME <br> &END PAIR_POTENTIAL <br> &END vdW_POTENTIAL <br> &END XC <br> &END DFT <br> &SUBSYS <br> &CELL <br> A 4.279 0.0 0.0 <br> B -2.1395 3.70572 0.0 <br> C 0.0 0.0 5.761 <br> PERIODIC XYZ <br> &END CELL <br> &COORD <br>SCALED <br>H 0.33333333333333 0.66666666666667 0.97520000000000 <br>H 0.17920000000000 0.82080000000000 0.26880000000000 <br>H 0.66666666666667 0.33333333333333 0.02480000000000 <br>H 0.82080000000000 0.17920000000000 0.73120000000000 <br>H 0.17920000000000 0.35840000000000 0.26880000000000 <br>H 0.82080000000000 0.64160000000000 0.73120000000000 <br>H 0.64160000000000 0.82080000000000 0.26880000000000 <br>H 0.35840000000000 0.17920000000000 0.73120000000000 <br>B 0.33333333333333 0.66666666666667 0.18770000000000 <br>B 0.66666666666667 0.33333333333333 0.81230000000000 <br>Mg 0.00000000000000 0.00000000000000 0.00000000000000 <br>&END COORD <br> &KIND H <br> BASIS_SET 6-31G* <br> POTENTIAL ALL <br> &END KIND <br> &KIND B <br> BASIS_SET 6-31G* <br> POTENTIAL ALL <br> &END KIND <br> &KIND Mg <br> BASIS_SET 6-31G* <br> POTENTIAL ALL <br> &END KIND <br> &END SUBSYS <br>&END FORCE_EVAL <br> <br> <br>I have uploaded cellopt_err.tar file with all input/output/error <br>files. <br> <br>Can anyone be so kind and give me any advice how to correct my input? <br> <br>Andrzej</blockquote></div></div></blockquote></div></div></blockquote></div></div></blockquote></div></div>