Home
last modified time | relevance | path

Searched refs:nevery (Results 1 – 25 of 254) sorted by relevance

1234567891011

/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/
H A Dwfck2r.f9070 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 …]
/dports/science/lammps/lammps-stable_29Sep2021/src/
H A Dfix_balance.cpp56 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()
H A Dfix_print.cpp38 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()
H A Dfix_halt.cpp45 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()
H A Dfix_vector.cpp41 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()
H A Drun.cpp58 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()
H A Dfix_ave_correlate.cpp52 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()
H A Dfix_group.cpp52 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()
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/charge_regulation/
H A Dlog.10Feb21.chreg-acid.g++.117 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…
H A Dlog.10Feb21.chreg-acid.g++.417 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…
H A Dlog.11Apr21.chreg-acid-real.g++.128 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…
H A Dlog.11Apr21.chreg-acid-real.g++.428 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…
H A Din.chreg-acid9 variable nevery equal 100
32 …ype 1 pH ${pH} pKa ${pKa} pIp ${pIp} pIm ${pIm} lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} s…
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/
H A Dfix_print.cpp66 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()
H A Drun.cpp96 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()
H A Dfix_ave_correlate.cpp81 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()
H A Dfix_ave_atom.cpp72 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()
/dports/science/sparta/sparta-20Oct2021/src/
H A Dfix_adapt.cpp55 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()
H A Drun.cpp56 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()
H A Dfix_move_surf.cpp62 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/REPLICA/
H A Dtemper_grem.cpp74 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()
H A Dtemper.cpp73 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/PYTHON/
H A Dfix_python_invoke.cpp40 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-FIX/
H A Dfix_controller.cpp41 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()
/dports/science/vipster/vipster-1.19.1b-14-g7168a1b/gui/qt/toolwidgets/lammpswidget_aux/
H A Dfix_vipster.lmp.cpp24 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()

1234567891011