Sure. I also want to mention that this problem does not seem to be related to the FIST bug mentioned in April, since I don't see this problem using the inputs provided in that discussion thread. I truncated the output files after the first QM/MM energy evaluation.<div> Isaiah</div><div> </div><div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div><div><div class="h5"><div class="gmail_quote"> <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> Hi, can you please also post the output file? Thank you. Teo On May 18, 2011, at 8:25 PM, Isaiah Sumner wrote: > Hi, > I have been trying to run parallel QM/MM calculations and have run > into a problem. I get different energies depending on how many > processors I use. The energy differences are significant. For example, > using 24 procs on a Cray XE6, I get, > ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): > 6.710514008036768 > ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): > -64.534140477272018 > ENERGY| Total FORCE_EVAL ( QMMM ) energy (a.u.): > -55.496751397737185 > but 48 procs gives, > ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): > 6.710514008036785 > ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): > -64.482262744620684 > ENERGY| Total FORCE_EVAL ( QMMM ) energy (a.u.): > -55.444873665085836 > The energy difference always comes in at the QS calculation. And it > seems to only occur if I use electrostatic coupling. This error > persists over different machines with different architectures and > compilers. Is this a known problem or have I made a mistake somewhere? > Thanks, > Isaiah > My input is the one given by Pauwels Ewald in this forum as an > example input. I've replicated the input below. > &FORCE_EVAL > METHOD QMMM > &DFT > BASIS_SET_FILE_NAME GTH_BASIS_SETS > POTENTIAL_FILE_NAME GTH_POTENTIALS > &MGRID > COMMENSURATE > CUTOFF 280 > &END MGRID > &QS > METHOD GPW > EXTRAPOLATION PS > EXTRAPOLATION_ORDER 2 > &END QS > &SCF > EPS_SCF 5.0E-7 > MAX_SCF 20 > SCF_GUESS RESTART > &OUTER_SCF > EPS_SCF 5.0E-7 > MAX_SCF 20 > &END > &OT > MINIMIZER DIIS > PRECONDITIONER FULL_ALL > STEPSIZE 0.10 > &END OT > &END SCF > &XC > &XC_FUNCTIONAL BLYP > &END XC_FUNCTIONAL > &END XC > &END DFT > &MM > &FORCEFIELD > PARMTYPE CHM > PARM_FILE_NAME par_all27_prot_na.prm > EI_SCALE14 1.0 > VDW_SCALE14 1.0 > &SPLINE > EMAX_SPLINE 1.0 > RCUT_NB 10.0 > &END SPLINE > &END FORCEFIELD > &NEIGHBOR_LISTS > GEO_CHECK F > &END NEIGHBOR_LISTS > &POISSON > &EWALD > EWALD_TYPE spme > ALPHA .4 > GMAX 27 > &END EWALD > &END POISSON > &END MM > &SUBSYS > &CELL > ABC 20.0 20.0 20.0 > &END CELL > &TOPOLOGY > CONN_FILE TAwater.psf > CONNECTIVITY PSF > COORD_FILE_NAME TAwater.pdb > COORD_FILE_FORMAT PDB > &END TOPOLOGY > &KIND Cqm > ELEMENT C > BASIS_SET DZVP-GTH > POTENTIAL GTH-BLYP-q4 > &END KIND > &KIND Oqm > ELEMENT O > BASIS_SET DZVP-GTH > POTENTIAL GTH-BLYP-q6 > &END KIND > &KIND Nqm > ELEMENT N > BASIS_SET DZVP-GTH > POTENTIAL GTH-BLYP-q5 > &END KIND > &KIND Hqm > ELEMENT H > BASIS_SET DZVP-GTH > POTENTIAL GTH-BLYP-q1 > &END KIND > &KIND H_LINK > ELEMENT H > BASIS_SET DZVP-GTH > POTENTIAL GTH-BLYP-q1 > &END KIND > &END SUBSYS > &QMMM > &CELL > ABC 10.0 10.0 10.0 > &END CELL > ECOUPL GAUSS > NOCOMPATIBILITY > USE_GEEP_LIB 12 > NOCENTER0 FALSE > NOCENTER TRUE > &QM_KIND Cqm > MM_INDEX 15 17 21 > &END QM_KIND > &QM_KIND Oqm > MM_INDEX 12 22 > &END QM_KIND > &QM_KIND Nqm > MM_INDEX 13 > &END QM_KIND > &QM_KIND Hqm > MM_INDEX 14 16 18 19 20 > &END QM_KIND > &LINK > QM_INDEX 13 > QM_KIND H > MM_INDEX 11 > LINK_TYPE IMOMM > ALPHA_IMOMM 1.50 > &END LINK > &LINK > QM_INDEX 21 > QM_KIND H > MM_INDEX 26 > LINK_TYPE IMOMM > ALPHA_IMOMM 1.50 > &END LINK > &PERIODIC > GMAX .1 > &MULTIPOLE > RCUT 10.0 > &END MULTIPOLE > &END PERIODIC > &PRINT > &QMMM_LINK_INFO > &END QMMM_LINK_INFO > &POTENTIAL > &END POTENTIAL > &END PRINT > &END QMMM > &END FORCE_EVAL > &GLOBAL > PREFERRED_FFT_LIBRARY FFTSG > EXTENDED_FFT_LENGTHS T > PROJECT TA > RUN_TYPE GEO_OPT > PRINT_LEVEL LOW > &END GLOBAL > &MOTION > &GEO_OPT > OPTIMIZER LBFGS > MAX_ITER 4000 > &END GEO_OPT > &END MOTION > -- > You received this message because you are subscribed to the Google Groups "cp2k" group. > To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. > To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>. > For more options, visit this group athttp://<a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">groups.google.com/group/cp2k?hl=en</a>.</blockquote></div> </div></div></div> </blockquote></div> </div>