/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/ |
H A D | wfck2r.f90 | 70 INTEGER :: nevery(3), i1, i2, i3 variable 73 NAMELIST / inputpp / outdir, prefix, first_k, last_k, first_band, last_band, loctave, nevery local 96 nevery(1:3) = 1 118 CALL mp_bcast( nevery, ionode_id, intra_image_comm ) 138 if (mod(dffts%nr1x,nevery(1)) /= 0) call errore("wfck2r", "nr1x not multiple of nevery(1)", 1) 139 if (mod(dffts%nr2x,nevery(2)) /= 0) call errore("wfck2r", "nr2x not multiple of nevery(2)", 1) 189 write(iuwfcr+1,'("# name: ",A,/,"# type: scalar",/,I3,//)') 'nr1x', dffts%nr1x / nevery(1) 195 write(iuwfcr+1,'(5I10)') dffts%nr1x/nevery(1), dffts%nr2x/nevery(2), dffts%nr3x/nevery(3), & 244 do i3 = 1, dffts%nr3x, nevery(3) 245 do i2 = 1, dffts%nr2x, nevery(2) [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/ |
H A D | fix_balance.cpp | 56 nevery = utils::inumeric(FLERR,arg[3],false,lmp); in FixBalance() 57 if (nevery < 0) error->all(FLERR,"Illegal fix balance command"); in FixBalance() 107 if (balance->varflag && nevery == 0) in FixBalance() 116 if (nevery) force_reneighbor = 1; in FixBalance() 201 if (nevery) next_reneighbor = (update->ntimestep/nevery)*nevery + nevery; in setup_pre_exchange() 212 if (nevery && update->ntimestep < next_reneighbor) return; in pre_exchange() 233 if (balance->varflag) modify->addstep_compute(update->ntimestep + nevery); in pre_exchange() 240 if (nevery) next_reneighbor = (update->ntimestep/nevery)*nevery + nevery; in pre_exchange()
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H A D | fix_print.cpp | 38 nevery = 1; in FixPrint() 40 nevery = utils::inumeric(FLERR,arg[3],false,lmp); in FixPrint() 41 if (nevery <= 0) error->all(FLERR,"Illegal fix print command"); in FixPrint() 130 if (update->ntimestep % nevery) in init() 131 next_print = (update->ntimestep/nevery)*nevery + nevery; in init() 172 next_print = (update->ntimestep/nevery)*nevery + nevery; in end_of_step()
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H A D | fix_halt.cpp | 45 nevery = utils::inumeric(FLERR,arg[3],false,lmp); in FixHalt() 46 if (nevery <= 0) error->all(FLERR,"Illegal fix halt command"); in FixHalt() 130 const bigint nfirst = (update->ntimestep/nevery)*nevery + nevery; in FixHalt() 169 nextstep = (update->ntimestep/nevery)*nevery + nevery; in init() 186 if ((update->ntimestep % nevery) == 0) end_of_step(); in min_post_force() 208 modify->addstep_compute(update->ntimestep + nevery); in end_of_step() 303 nextstep = (final/nevery)*nevery + nevery; in tlimit() 304 if (nextstep == update->ntimestep) nextstep += nevery; in tlimit()
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H A D | fix_vector.cpp | 41 nevery = utils::inumeric(FLERR,arg[3],false,lmp); in FixVector() 42 if (nevery <= 0) error->all(FLERR,"Illegal fix vector command"); in FixVector() 92 if (nevery % modify->fix[ifix]->global_freq) in FixVector() 137 global_freq = nevery; in FixVector() 153 nextstep = (update->ntimestep/nevery)*nevery; in FixVector() 154 if (nextstep < update->ntimestep) nextstep += nevery; in FixVector() 216 bigint finalstep = update->endstep/nevery * nevery; in init() 217 if (finalstep > update->endstep) finalstep -= nevery; in init() 218 ncountmax = (finalstep-initialstep)/nevery + 1; in init() 298 nextstep += nevery; in end_of_step()
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H A D | run.cpp | 58 int nevery = 0; in command() local 97 nevery = utils::inumeric(FLERR,arg[iarg+1],false,lmp); in command() 98 if (nevery <= 0) error->all(FLERR,"Illegal run command"); in command() 143 if (nevery && ncommands > 0) { in command() 161 if (nevery == 0) { in command() 201 nsteps = MIN(nleft,nevery); in command() 236 modify->addstep_compute(update->ntimestep + nevery); in command()
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H A D | fix_ave_correlate.cpp | 52 nevery = utils::inumeric(FLERR,arg[3],false,lmp); in FixAveCorrelate() 161 if (nevery <= 0 || nrepeat <= 0 || nfreq <= 0) in FixAveCorrelate() 163 if (nfreq % nevery) in FixAveCorrelate() 165 if (ave == ONE && nfreq < (nrepeat-1)*nevery) in FixAveCorrelate() 196 if (nevery % modify->fix[ifix]->global_freq) in FixAveCorrelate() 468 nvalid += nevery; in end_of_step() 495 fprintf(fp,"%d %d %d",i+1,i*nevery,count[i]); in end_of_step() 609 if (j == 0) return 1.0*i*nevery; in compute_array() 625 if (nvalid % nevery) nvalid = (nvalid/nevery)*nevery + nevery; in nextvalid()
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H A D | fix_group.cpp | 52 nevery = 1; in FixGroup() 88 nevery = utils::inumeric(FLERR,arg[iarg+1],false,lmp); in FixGroup() 89 if (nevery <= 0) error->all(FLERR,"Illegal group command"); in FixGroup() 190 if (update->ntimestep % nevery == 0) set_group(); in post_integrate() 221 modify->addstep_compute(update->ntimestep + nevery); in set_group()
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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/charge_regulation/ |
H A D | log.10Feb21.chreg-acid.g++.1 | 17 variable nevery equal 100 42 …ype 1 pH ${pH} pKa ${pKa} pIp ${pIp} pIm ${pIm} lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} s… 43 …id_type 1 pH 7 pKa ${pKa} pIp ${pIp} pIm ${pIm} lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} s… 44 … 3 acid_type 1 pH 7 pKa 6 pIp ${pIp} pIm ${pIm} lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} s… 45 …ion 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm ${pIm} lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} s… 46 …gulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} s… 47 …arge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm 0.72 nevery ${nevery} nmc ${nmc} s… 48 fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm 0.72 nevery 1… 49 fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm 0.72 nevery 1…
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H A D | log.10Feb21.chreg-acid.g++.4 | 17 variable nevery equal 100 42 …ype 1 pH ${pH} pKa ${pKa} pIp ${pIp} pIm ${pIm} lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} s… 43 …id_type 1 pH 7 pKa ${pKa} pIp ${pIp} pIm ${pIm} lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} s… 44 … 3 acid_type 1 pH 7 pKa 6 pIp ${pIp} pIm ${pIm} lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} s… 45 …ion 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm ${pIm} lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} s… 46 …gulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} s… 47 …arge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm 0.72 nevery ${nevery} nmc ${nmc} s… 48 fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm 0.72 nevery 1… 49 fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm 0.72 nevery 1…
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H A D | log.11Apr21.chreg-acid-real.g++.1 | 28 variable nevery equal 100 60 …3 acid_type 1 pH ${pH} pKa ${pKa} pIp ${pIp} pIm ${pIm} lunit_nm 0.1 nevery ${nevery} nmc ${nmc} s… 61 …n 2 3 acid_type 1 pH 7 pKa ${pKa} pIp ${pIp} pIm ${pIm} lunit_nm 0.1 nevery ${nevery} nmc ${nmc} s… 62 …lation 2 3 acid_type 1 pH 7 pKa 6 pIp ${pIp} pIm ${pIm} lunit_nm 0.1 nevery ${nevery} nmc ${nmc} s… 63 …/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm ${pIm} lunit_nm 0.1 nevery ${nevery} nmc ${nmc} s… 64 …harge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm 0.1 nevery ${nevery} nmc ${nmc} s… 65 fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm 0.1 nevery 10… 66 fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm 0.1 nevery 10…
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H A D | log.11Apr21.chreg-acid-real.g++.4 | 28 variable nevery equal 100 60 …3 acid_type 1 pH ${pH} pKa ${pKa} pIp ${pIp} pIm ${pIm} lunit_nm 0.1 nevery ${nevery} nmc ${nmc} s… 61 …n 2 3 acid_type 1 pH 7 pKa ${pKa} pIp ${pIp} pIm ${pIm} lunit_nm 0.1 nevery ${nevery} nmc ${nmc} s… 62 …lation 2 3 acid_type 1 pH 7 pKa 6 pIp ${pIp} pIm ${pIm} lunit_nm 0.1 nevery ${nevery} nmc ${nmc} s… 63 …/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm ${pIm} lunit_nm 0.1 nevery ${nevery} nmc ${nmc} s… 64 …harge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm 0.1 nevery ${nevery} nmc ${nmc} s… 65 fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm 0.1 nevery 10… 66 fix chareg all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm 0.1 nevery 10…
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H A D | in.chreg-acid | 9 variable nevery equal 100 32 …ype 1 pH ${pH} pKa ${pKa} pIp ${pIp} pIm ${pIm} lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} s…
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
H A D | fix_print.cpp | 66 nevery = force->inumeric(FLERR,arg[3]); in FixPrint() 67 if (nevery <= 0) error->all(FLERR,"Illegal fix print command"); in FixPrint() 132 int nfirst = (update->ntimestep/nevery)*nevery + nevery; in FixPrint() 170 modify->addstep_compute(update->ntimestep + nevery); in end_of_step()
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H A D | run.cpp | 96 int nevery = 0; in command() local 135 nevery = force->inumeric(FLERR,arg[iarg+1]); in command() 136 if (nevery <= 0) error->all(FLERR,"Illegal run command"); in command() 178 if (nevery && ncommands > 0) { in command() 197 if (nevery == 0) { in command() 240 nsteps = MIN(nleft,nevery); in command() 286 modify->addstep_compute(update->ntimestep + nevery); in command()
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H A D | fix_ave_correlate.cpp | 81 nevery = force->inumeric(FLERR,arg[3]); in FixAveCorrelate() 204 if (nevery <= 0 || nrepeat <= 0 || nfreq <= 0) in FixAveCorrelate() 206 if (nfreq % nevery) in FixAveCorrelate() 208 if (ave == ONE && nfreq < (nrepeat-1)*nevery) in FixAveCorrelate() 239 if (nevery % modify->fix[ifix]->global_freq) in FixAveCorrelate() 482 nvalid += nevery; in end_of_step() 508 fprintf(fp,"%d %d %d",i+1,i*nevery,count[i]); in end_of_step() 617 if (j == 0) return 1.0*i*nevery; in compute_array() 633 if (nvalid % nevery) nvalid = (nvalid/nevery)*nevery + nevery; in nextvalid()
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H A D | fix_ave_atom.cpp | 72 nevery = force->inumeric(FLERR,arg[3]); in FixAveAtom() 151 if (nevery <= 0 || nrepeat <= 0 || peratom_freq <= 0) in FixAveAtom() 153 if (peratom_freq % nevery || (nrepeat-1)*nevery >= peratom_freq) in FixAveAtom() 189 if (nevery % modify->fix[ifix]->peratom_freq) in FixAveAtom() 397 nvalid += nevery; in end_of_step() 403 nvalid = ntimestep+peratom_freq - (nrepeat-1)*nevery; in end_of_step() 479 nvalid -= (nrepeat-1)*nevery; in nextvalid()
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/dports/science/sparta/sparta-20Oct2021/src/ |
H A D | fix_adapt.cpp | 55 nevery = input->inumeric(FLERR,arg[2]); in FixAdapt() 56 if (nevery < 0) error->all(FLERR,"Illegal fix adapt command"); in FixAdapt() 59 adapt->check_args(nevery); in FixAdapt() 96 adapt->check_args(nevery); in init() 179 modify->addstep_compute(update->ntimestep + nevery); in end_of_step()
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H A D | run.cpp | 56 int nevery = 0; in command() local 95 nevery = atoi(arg[iarg+1]); in command() 96 if (nevery <= 0) error->all(FLERR,"Illegal run command"); in command() 138 if (nevery && ncommands > 0) { in command() 157 if (nevery == 0) { in command() 194 nsteps = MIN(nleft,nevery); in command() 230 modify->addstep_compute(update->ntimestep + nevery); in command()
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H A D | fix_move_surf.cpp | 62 nevery = input->inumeric(FLERR,arg[3]); in FixMoveSurf() 63 if (nevery < 0) error->all(FLERR,"Illegal fix move/surf command"); in FixMoveSurf() 64 if (update->ntimestep % nevery) in FixMoveSurf() 70 if (nlarge % nevery) in FixMoveSurf()
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/dports/science/lammps/lammps-stable_29Sep2021/src/REPLICA/ |
H A D | temper_grem.cpp | 74 nevery = utils::inumeric(FLERR,arg[1],false,lmp); in command() 120 if (nevery <= 0) in command() 122 nswaps = nsteps/nevery; in command() 123 if (nswaps*nevery != nsteps) in command() 158 pe_compute->addstep(update->ntimestep + nevery); in command() 244 update->integrate->run(nevery); in command() 261 pe_compute->addstep(update->ntimestep + nevery); in command()
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H A D | temper.cpp | 73 nevery = utils::inumeric(FLERR,arg[1],false,lmp); in command() 95 if (nevery <= 0) in command() 97 nswaps = nsteps/nevery; in command() 98 if (nswaps*nevery != nsteps) in command() 138 pe_compute->addstep(update->ntimestep + nevery); in command() 223 update->integrate->run(nevery); in command() 240 pe_compute->addstep(update->ntimestep + nevery); in command()
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/dports/science/lammps/lammps-stable_29Sep2021/src/PYTHON/ |
H A D | fix_python_invoke.cpp | 40 nevery = utils::inumeric(FLERR,arg[3],false,lmp); in FixPythonInvoke() 41 if (nevery <= 0) error->all(FLERR,"Illegal fix python/invoke command"); in FixPythonInvoke() 110 if (update->ntimestep % nevery != 0) return; in post_force()
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/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-FIX/ |
H A D | fix_controller.cpp | 41 nevery = utils::inumeric(FLERR,arg[3],false,lmp); in FixController() 42 if (nevery <= 0) error->all(FLERR,"Illegal fix controller command"); in FixController() 160 tau = nevery * update->dt; in init() 203 modify->addstep_compute(update->ntimestep + nevery); in end_of_step() 237 tau = nevery * update->dt; in reset_dt()
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/dports/science/vipster/vipster-1.19.1b-14-g7168a1b/gui/qt/toolwidgets/lammpswidget_aux/ |
H A D | fix_vipster.lmp.cpp | 24 nevery = utils::inumeric(FLERR, arg[3], false, lmp); 25 if (nevery < 0) error->all(FLERR, "Illegal fix vipster command"); 47 if(!(update->ntimestep % nevery) || update->ntimestep == update->laststep){ in final_integrate()
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