From a96e6f220a9dcf26221121a969ee690f06ae2212 Mon Sep 17 00:00:00 2001 From: casievers Date: Fri, 19 Jul 2019 13:36:57 -0700 Subject: [PATCH 01/48] updated fix_langevin and made example --- examples/gjf/argon.lmp | 886 ++++++++++++++++++++++++++++++++++ examples/gjf/ff-argon.lmp | 20 + examples/gjf/in.argon | 162 +++++++ examples/gjf/out.argon | 249 ++++++++++ examples/gjf/trajectory.0.dcd | Bin 0 -> 439092 bytes src/fix_langevin.cpp | 272 +++++++++-- src/fix_langevin.h | 7 +- 7 files changed, 1550 insertions(+), 46 deletions(-) create mode 100644 examples/gjf/argon.lmp create mode 100644 examples/gjf/ff-argon.lmp create mode 100644 examples/gjf/in.argon create mode 100644 examples/gjf/out.argon create mode 100644 examples/gjf/trajectory.0.dcd diff --git a/examples/gjf/argon.lmp b/examples/gjf/argon.lmp new file mode 100644 index 0000000000..00214b4c54 --- /dev/null +++ b/examples/gjf/argon.lmp @@ -0,0 +1,886 @@ +LAMMPS description + + 864 atoms + 0 bonds + 0 angles + 0 dihedrals + 0 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index 0000000000..b6f7bc931a --- /dev/null +++ b/examples/gjf/ff-argon.lmp @@ -0,0 +1,20 @@ +############################# +#Atoms types - mass - charge# +############################# +#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# + +variable Ar equal 1 + +############# +#Atom Masses# +############# + +mass ${Ar} 39.903 + +########################### +#Pair Potentials - Tersoff# +########################### + +pair_style lj/cubic +pair_coeff * * 0.0102701 3.42 + diff --git a/examples/gjf/in.argon b/examples/gjf/in.argon new file mode 100644 index 0000000000..271882c665 --- /dev/null +++ b/examples/gjf/in.argon @@ -0,0 +1,162 @@ +###############################mm +# Atom style - charge/vdw/bonded# +################################# +atom_style full + +############################################## +#Units Metal : eV - ps - angstrom - bar# +# Real : kcal/mol - fs - angstrom - atm# +############################################## +units metal + +############ +#Run number# +############ +variable run_no equal 0 # is it a restart? +variable res_no equal ${run_no}-1 # restart file number + +####################################### +#Random Seeds and Domain Decomposition# +####################################### +variable iseed0 equal 2357 +variable iseed1 equal 26488 +variable iseed2 equal 10669 +processors * * * + +########### +#Data File# +########### +variable inpfile string argon.lmp +variable resfile string final_restart.${res_no} +variable ff_file string ff-argon.lmp + +########## +#Run Type# +########## +variable minimise equal 0 #Energy Minimization +variable md equal 1 #Plain MD + +############################### +#Molecular Dynamics Parameters# +############################### +variable run_no equal 0 # is it a restart? + +variable ens equal 9 # ensemble (0=nve, 1=nvt, 2=npt, 3=ber, 4=lang, 5=stoc, 6=vres, 7=stoch, 8=gjf) +variable ts equal 0.120 # simulation timestep (time units) +variable nequil equal 0 # number of equilibration steps +variable nsteps equal 200000 # number of MD steps +#variable nsteps equal 20 # number of MD steps + +variable temp_s equal 10 # starting temperature +variable temp_f equal 10 # final simulation temperature +variable trel equal 1 # thermostat relaxation time +variable tscale equal 1 # thermostat relaxation freq - vel rescaling only +variable deltat equal 1 # maximum temperature change - vel rescaling only + +variable npttype string iso # type of NPT (iso, aniso, tri, z...) +variable pres equal 1.01325 # pressure (NPT runs only) +variable prel equal 1.0 # barostat relaxation time + +neighbor 1 bin + +################### +#Output Parameters# +################### +variable ntraj equal 1000 # trajectory output frequency - all system +variable ntraj_s equal -100 # trajectory output frequency - solute only +variable nthermo equal 200 # thermodynamic data output frequency + +################################ +#Energy Minimization Parameters# +################################ +variable mtraj equal 1 # trajectory output frequency - all system +variable etol equal 1e-5 # % change in energy +variable ftol equal 1e-5 # max force threshold (force units) +variable maxiter equal 10000 # max # of iterations + +######################## +#3D Periodic Simulation# +######################## +boundary p p p + +############################# +#Reading the input structure# +############################# +if "${run_no} == 0" then "read_data ${inpfile}" else "read_restart ${resfile}" + +############# +#Force Field# +############# +include ${ff_file} + +###################### +#Thermodynamic Output# +###################### +variable str_basic string 'step time pe temp press' + +#MD ensemble (0=nve, 1=nvt, 2=npt, 3=ber, 4=lang, 5=stoc, 6=vres) +variable str_ens string ' ' +if "${ens} == 0" then "variable str_ens string 'etotal'" +if "${ens} == 2" then "variable str_ens string 'vol pxx pyy pzz cella cellb cellc cellakpha cellbeta cellgamma'" + +#Variable for a gulp friend output +if "${ens} >= 0" then "thermo_style custom time temp pe etotal press vol cpu" & + "thermo ${nthermo}" & + "thermo_modify flush yes" + +##################### +#Energy Minimization# +##################### +if "${minimise} <= 0 || ${run_no} > 0" then "jump SELF end_minimise" + print "Doing CG minimisation" + dump mdcd all dcd ${mtraj} min.dcd + dump_modify mdcd unwrap yes + min_style cg + min_modify line quadratic + minimize ${etol} ${ftol} ${maxiter} ${maxiter} + reset_timestep 0 + undump mdcd +label end_minimise + +################ +#Timestep in ps# +################ +timestep ${ts} + +############## +#Restart file# +############## +restart 100000 restart.1 restart.2 + +################### +#Trajectory output# +################### +#dump xyz all atom 1000 silicon.lammpstrj + +if "${ntraj} > 0" then & + "dump 1 all dcd ${ntraj} trajectory.${run_no}.dcd" & + "dump_modify 1 unwrap yes" + +fix mom all momentum 1 linear 1 1 1 + +############################################################### +#Ensembles (0=nve,1=nvt, 2=npt, 3=ber, 4=lang, 5=stoc, 6=vres)# +############################################################### +if "${md} > 0" then 'print "Setting up the ensembles"' & + 'if "${run_no} == 0" then "velocity all create ${temp_s} ${iseed0} mom yes dist gaussian"' & + 'if "${ens} == 0" then "fix nve all nve"' & + 'if "${ens} == 1" then "fix nvt all nvt temp ${temp_s} ${temp_f} ${trel} tchain 5"' & + 'if "${ens} == 2" then "fix npt all npt temp ${temp_s} ${temp_f} ${trel} ${npttype} ${pres} ${pres} ${prel} tchain 5 pchain 5 mtk yes"' & + 'if "${ens} == 3" then "fix nve all nve" "fix ber all temp/berendsen ${temp_s} ${temp_f} ${trel}"' & + 'if "${ens} == 4" then "fix nve all nve" "fix lang all langevin ${temp_s} ${temp_f} ${trel} ${iseed1} tally yes zero yes"' & + 'if "${ens} == 5" then "fix nve all nve" "fix stoch all temp/csvr ${temp_s} ${temp_f} ${trel} ${iseed1}"' & + 'if "${ens} == 6" then "fix nve all nve" "fix stoch all temp/csld ${temp_s} ${temp_f} ${trel} ${iseed1}"' & + 'if "${ens} == 7" then "fix nve all nve" "fix vres all temp/rescale ${tscale} ${temp_s} ${temp_f} ${tmin} ${tmax}"' & + 'if "${ens} == 8" then "fix nve all nve" "fix lang all langevin ${temp_s} ${temp_f} ${trel} ${iseed1} gjf yes"' & + 'if "${ens} == 9" then "fix nve all nve" "fix lang all langevin ${temp_s} ${temp_f} ${trel} ${iseed1} gjf yes halfstep yes"' + +if "${md} > 0" then "print 'Doing Molecular dynamics'" & + "run ${nsteps}" & + "write_restart final_restart.${run_no}" + + diff --git a/examples/gjf/out.argon b/examples/gjf/out.argon new file mode 100644 index 0000000000..8dda569157 --- /dev/null +++ b/examples/gjf/out.argon @@ -0,0 +1,249 @@ +LAMMPS (1 Feb 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +Reading data file ... + orthogonal box = (0 0 0) to (32.146 32.146 32.146) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 864 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors +Setting up the ensembles +WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) +WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) +WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) +WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) +Doing Molecular dynamics +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.94072 + ghost atom cutoff = 6.94072 + binsize = 3.47036, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cubic, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.12 +Per MPI rank memory allocation (min/avg/max) = 6.847 | 6.847 | 6.847 Mbytes +Time Temp PotEng TotEng Press Volume CPU + 0 10 -56.207655 -55.09214 33.340921 33218.561 0 + 24 10.156356 -55.092888 -53.959932 339.40964 33218.561 0.082175482 + 48 9.6121006 -55.07262 -54.000376 344.56765 33218.561 0.19529325 + 72 9.8187467 -55.16687 -54.071574 318.85979 33218.561 0.29643488 + 96 9.5421385 -55.151229 -54.086789 322.8842 33218.561 0.38801357 + 120 10.295035 -55.12919 -53.980763 332.00171 33218.561 0.47607262 + 144 10.331608 -55.09907 -53.946563 339.28896 33218.561 0.57389224 + 168 10.154698 -55.058246 -53.925475 349.03253 33218.561 0.65481471 + 192 9.858198 -55.127583 -54.027886 330.09298 33218.561 0.74437734 + 216 9.6658918 -55.10812 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z=Qfet-$WC(I7N!jB0Dth=8qC`m&xS&tfI+#21LrY-)%6kg+D(1O5dn18|$B$aEhML zPxL}Q*hSysjRagP&qCwlCcKywCGY9WdvMAZ6IJAJBgujCd2<>RCy&nAqEYY$JpUts zPM0iP{l$c3+DNIk+ZKDmeKF0FT%dVMW zlB1lH>WkD93Cxt`bIa$g7yIqPnRo2;m3hs)?{n^v=lyQN(LbZ*G(Cgvdwkj3oQOT- z?0&R0K|4KG_8M%+j_~^LOhCJJ~esvegDX&-uX1kbwLHe6I4C zul+butnS(%uFxMotrF3b?{9;P^j#X`Wbj+wuUKE`cpYk!v!2nCwZ;e0;>PjZa{LAq z%}>Pkt64bw$%wS%XsK&qi~5QFP~Ru#+lKkS_UN_Hhpy~+j!juGe{94vn^^hT(iUc~{or#V5g)r}all(FLERR,"Illegal fix langevin command"); iarg += 2; + } else if (strcmp(arg[iarg],"halfstep") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command"); + if (gjfflag == 0) error->all(FLERR,"GJF must be set"); + if (tallyflag == 0) error->warning(FLERR,"Careful, tally is untested"); + if (strcmp(arg[iarg+1],"no") == 0) hsflag = 0; + else if (strcmp(arg[iarg+1],"yes") == 0) hsflag = 1; + else error->all(FLERR,"Illegal fix langevin command"); + iarg += 2; } else error->all(FLERR,"Illegal fix langevin command"); } @@ -155,6 +164,8 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : flangevin = NULL; flangevin_allocated = 0; franprev = NULL; + wildcard = NULL; + lv = NULL; tforce = NULL; maxatom1 = maxatom2 = 0; @@ -163,6 +174,12 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : // no need to set peratom_flag, b/c data is for internal use only if (gjfflag) { + int mem = 6*atom->nmax*sizeof(double); + if (hsflag) mem += 3*atom->nmax*sizeof(double); + + comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0); + comm->maxexchange_fix += MAX(1000, mem); + nvalues = 3; grow_arrays(atom->nmax); atom->add_callback(0); @@ -174,6 +191,14 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : franprev[i][0] = 0.0; franprev[i][1] = 0.0; franprev[i][2] = 0.0; + wildcard[i][0] = 0.0; + wildcard[i][1] = 0.0; + wildcard[i][2] = 0.0; + if (hsflag) { + lv[i][0] = 0.0; + lv[i][1] = 0.0; + lv[i][2] = 0.0; + } } } @@ -196,6 +221,8 @@ FixLangevin::~FixLangevin() if (gjfflag) { memory->destroy(franprev); + memory->destroy(wildcard); + if (hsflag) memory->destroy(lv); atom->delete_callback(id,0); } } @@ -205,6 +232,8 @@ FixLangevin::~FixLangevin() int FixLangevin::setmask() { int mask = 0; + //if (gjfflag) mask |= INITIAL_INTEGRATE; + if (gjfflag) mask |= POST_INTEGRATE; mask |= POST_FORCE; mask |= POST_FORCE_RESPA; mask |= END_OF_STEP; @@ -260,13 +289,11 @@ void FixLangevin::init() error->one(FLERR,"Fix langevin angmom requires extended particles"); } - // set force prefactors - if (!atom->rmass) { for (int i = 1; i <= atom->ntypes; i++) { gfactor1[i] = -atom->mass[i] / t_period / force->ftm2v; gfactor2[i] = sqrt(atom->mass[i]) * - sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / + sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) / force->ftm2v; gfactor1[i] *= 1.0/ratio[i]; gfactor2[i] *= 1.0/sqrt(ratio[i]); @@ -279,7 +306,7 @@ void FixLangevin::init() if (strstr(update->integrate_style,"respa")) nlevels_respa = ((Respa *) update->integrate)->nlevels; - if (gjfflag) gjffac = 1.0/(1.0+update->dt/2.0/t_period); + if (gjfflag) gjffac = 1.0/sqrt(1.0+update->dt/2.0/t_period); } @@ -294,6 +321,94 @@ void FixLangevin::setup(int vflag) post_force_respa(vflag,nlevels_respa-1,0); ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1); } + if (gjfflag && hsflag) { + + double dt = update->dt; + + // update v of atoms in group + + double **v = atom->v; + double *rmass = atom->rmass; + int *type = atom->type; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + double boltz = force->boltz; + double mvv2e = force->mvv2e; + double ftm2v = force->ftm2v; + + double gamma2; + + for (int i = 0; i < nlocal; i++) { + if (rmass) { + gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v; + gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt; + } else { + gamma2 = gfactor2[type[i]] * tsqrt; + } + + franprev[i][0] = gamma2*random->gaussian(); + franprev[i][1] = gamma2*random->gaussian(); + franprev[i][2] = gamma2*random->gaussian(); + wildcard[i][0] = v[i][0]; + wildcard[i][1] = v[i][1]; + wildcard[i][2] = v[i][2]; + } + } +} + +/* ---------------------------------------------------------------------- + allow for both per-type and per-atom mass +------------------------------------------------------------------------- */ + +void FixLangevin::post_integrate() +{ + double dtfm; + double dt = update->dt; + double dtf = 0.5 * dt * force->ftm2v; + + // update v of atoms in group + + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + double *rmass = atom->rmass; + double *mass = atom->mass; + int *type = atom->type; + int *mask = atom->mask; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + if (rmass) { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + dtfm = dtf / rmass[i]; + x[i][0] += -dt * v[i][0]; + x[i][1] += -dt * v[i][1]; + x[i][2] += -dt * v[i][2]; + v[i][0] = gjffac * (wildcard[i][0] + dtfm * franprev[i][0] + dtfm * f[i][0]); + v[i][1] = gjffac * (wildcard[i][1] + dtfm * franprev[i][1] + dtfm * f[i][1]); + v[i][2] = gjffac * (wildcard[i][2] + dtfm * franprev[i][2] + dtfm * f[i][2]); + x[i][0] += gjffac * dt * v[i][0]; + x[i][1] += gjffac * dt * v[i][1]; + x[i][2] += gjffac * dt * v[i][2]; + } + + } else { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + dtfm = dtf / mass[type[i]]; + x[i][0] += -dt * v[i][0]; + x[i][1] += -dt * v[i][1]; + x[i][2] += -dt * v[i][2]; + v[i][0] = gjffac * (wildcard[i][0] + dtfm * franprev[i][0] + dtfm * f[i][0]); + v[i][1] = gjffac * (wildcard[i][1] + dtfm * franprev[i][1] + dtfm * f[i][1]); + v[i][2] = gjffac * (wildcard[i][2] + dtfm * franprev[i][2] + dtfm * f[i][2]); + x[i][0] += gjffac * dt * v[i][0]; + x[i][1] += gjffac * dt * v[i][1]; + x[i][2] += gjffac * dt * v[i][2]; + } + } } /* ---------------------------------------------------------------------- */ @@ -490,9 +605,8 @@ void FixLangevin::post_force_untemplated // sum random force over all atoms in group // subtract sum/count from each atom in group - double fdrag[3],fran[3],fsum[3],fsumall[3]; + double fdrag[3],fran[3],fsum[3],fsumall[3], rantemp[3]; bigint count; - double fswap; double boltz = force->boltz; double dt = update->dt; @@ -526,7 +640,7 @@ void FixLangevin::post_force_untemplated if (Tp_TSTYLEATOM) tsqrt = sqrt(tforce[i]); if (Tp_RMASS) { gamma1 = -rmass[i] / t_period / ftm2v; - gamma2 = sqrt(rmass[i]) * sqrt(24.0*boltz/t_period/dt/mvv2e) / ftm2v; + gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v; gamma1 *= 1.0/ratio[type[i]]; gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt; } else { @@ -534,9 +648,9 @@ void FixLangevin::post_force_untemplated gamma2 = gfactor2[type[i]] * tsqrt; } - fran[0] = gamma2*(random->uniform()-0.5); - fran[1] = gamma2*(random->uniform()-0.5); - fran[2] = gamma2*(random->uniform()-0.5); + fran[0] = gamma2*random->gaussian(); + fran[1] = gamma2*random->gaussian(); + fran[2] = gamma2*random->gaussian(); if (Tp_BIAS) { temperature->remove_bias(i,v[i]); @@ -554,25 +668,20 @@ void FixLangevin::post_force_untemplated } if (Tp_GJF) { - fswap = 0.5*(fran[0]+franprev[i][0]); - franprev[i][0] = fran[0]; - fran[0] = fswap; - fswap = 0.5*(fran[1]+franprev[i][1]); - franprev[i][1] = fran[1]; - fran[1] = fswap; - fswap = 0.5*(fran[2]+franprev[i][2]); - franprev[i][2] = fran[2]; - fran[2] = fswap; + wildcard[i][0] = f[i][0]; + wildcard[i][1] = f[i][1]; + wildcard[i][2] = f[i][2]; - fdrag[0] *= gjffac; - fdrag[1] *= gjffac; - fdrag[2] *= gjffac; - fran[0] *= gjffac; - fran[1] *= gjffac; - fran[2] *= gjffac; - f[i][0] *= gjffac; - f[i][1] *= gjffac; - f[i][2] *= gjffac; + rantemp[0] = fran[0]; + rantemp[1] = fran[1]; + rantemp[2] = fran[2]; + fran[0] = franprev[i][0]; + fran[1] = franprev[i][1]; + fran[2] = franprev[i][2]; + + fdrag[0] *= -2*t_period*(2*gjffac-1/gjffac-1)/dt; + fdrag[1] *= -2*t_period*(2*gjffac-1/gjffac-1)/dt; + fdrag[2] *= -2*t_period*(2*gjffac-1/gjffac-1)/dt; } f[i][0] += fdrag[0] + fran[0]; @@ -580,6 +689,11 @@ void FixLangevin::post_force_untemplated f[i][2] += fdrag[2] + fran[2]; if (Tp_TALLY) { + if (Tp_GJF){ + fdrag[0] = gamma1*gjffac*v[i][0]; + fdrag[1] = gamma1*gjffac*v[i][1]; + fdrag[2] = gamma1*gjffac*v[i][2]; + } flangevin[i][0] = fdrag[0] + fran[0]; flangevin[i][1] = fdrag[1] + fran[1]; flangevin[i][2] = fdrag[2] + fran[2]; @@ -590,6 +704,19 @@ void FixLangevin::post_force_untemplated fsum[1] += fran[1]; fsum[2] += fran[2]; } + + if (Tp_GJF) + { + franprev[i][0] = rantemp[0]; + franprev[i][1] = rantemp[1]; + franprev[i][2] = rantemp[2]; + + if (hsflag){ + lv[i][0] = v[i][0]; + lv[i][1] = v[i][1]; + lv[i][2] = v[i][2]; + } + } } } @@ -649,9 +776,9 @@ void FixLangevin::compute_target() input->variable->compute_atom(tvar,igroup,tforce,1,0); for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) - if (tforce[i] < 0.0) - error->one(FLERR, - "Fix langevin variable returned negative temperature"); + if (tforce[i] < 0.0) + error->one(FLERR, + "Fix langevin variable returned negative temperature"); } modify->addstep_compute(update->ntimestep + 1); } @@ -764,20 +891,41 @@ void FixLangevin::angmom_thermostat() void FixLangevin::end_of_step() { - if (!tallyflag) return; + if (!tallyflag && !gjfflag) return; double **v = atom->v; + double **f = atom->f; int *mask = atom->mask; int nlocal = atom->nlocal; energy_onestep = 0.0; - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit) - energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] + - flangevin[i][2]*v[i][2]; - - energy += energy_onestep*update->dt; + if (mask[i] & groupbit) { + if (gjfflag){ + f[i][0] = wildcard[i][0]; + f[i][1] = wildcard[i][1]; + f[i][2] = wildcard[i][2]; + wildcard[i][0] = v[i][0]; + wildcard[i][1] = v[i][1]; + wildcard[i][2] = v[i][2]; + if (hsflag){ + v[i][0] = lv[i][0]; + v[i][1] = lv[i][1]; + v[i][2] = lv[i][2]; + } + } + if (tallyflag && hsflag){ + energy_onestep += gjffac*(flangevin[i][0] * lv[i][0] + + flangevin[i][1] * lv[i][1] + flangevin[i][2] * lv[i][2]); + } + else if (tallyflag){ + energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] + + flangevin[i][2] * v[i][2]; + } + } + if (tallyflag) { + energy += energy_onestep * update->dt; + } } /* ---------------------------------------------------------------------- */ @@ -877,7 +1025,8 @@ void *FixLangevin::extract(const char *str, int &dim) double FixLangevin::memory_usage() { double bytes = 0.0; - if (gjfflag) bytes += atom->nmax*3 * sizeof(double); + if (gjfflag) bytes += atom->nmax*3*2 * sizeof(double); + if (gjfflag) if (hsflag) bytes += atom->nmax*3 * sizeof(double); if (tallyflag) bytes += atom->nmax*3 * sizeof(double); if (tforce) bytes += atom->nmax * sizeof(double); return bytes; @@ -890,6 +1039,8 @@ double FixLangevin::memory_usage() void FixLangevin::grow_arrays(int nmax) { memory->grow(franprev,nmax,3,"fix_langevin:franprev"); + memory->grow(wildcard,nmax,3,"fix_langevin:wildcard"); + if (hsflag) memory->grow(lv,nmax,3,"fix_langevin:lv"); } /* ---------------------------------------------------------------------- @@ -898,8 +1049,17 @@ void FixLangevin::grow_arrays(int nmax) void FixLangevin::copy_arrays(int i, int j, int /*delflag*/) { - for (int m = 0; m < nvalues; m++) - franprev[j][m] = franprev[i][m]; + franprev[j][0] = franprev[i][0]; + franprev[j][1] = franprev[i][1]; + franprev[j][2] = franprev[i][2]; + wildcard[j][0] = wildcard[i][0]; + wildcard[j][1] = wildcard[i][1]; + wildcard[j][2] = wildcard[i][2]; + if (hsflag) { + lv[j][0] = lv[i][0]; + lv[j][1] = lv[i][1]; + lv[j][2] = lv[i][2]; + } } /* ---------------------------------------------------------------------- @@ -908,8 +1068,19 @@ void FixLangevin::copy_arrays(int i, int j, int /*delflag*/) int FixLangevin::pack_exchange(int i, double *buf) { - for (int m = 0; m < nvalues; m++) buf[m] = franprev[i][m]; - return nvalues; + int n = 0; + buf[n++] = franprev[i][0]; + buf[n++] = franprev[i][1]; + buf[n++] = franprev[i][2]; + buf[n++] = wildcard[i][0]; + buf[n++] = wildcard[i][1]; + buf[n++] = wildcard[i][2]; + if (hsflag){ + buf[n++] = lv[i][0]; + buf[n++] = lv[i][1]; + buf[n++] = lv[i][2]; + } + return n; } /* ---------------------------------------------------------------------- @@ -918,6 +1089,17 @@ int FixLangevin::pack_exchange(int i, double *buf) int FixLangevin::unpack_exchange(int nlocal, double *buf) { - for (int m = 0; m < nvalues; m++) franprev[nlocal][m] = buf[m]; - return nvalues; + int n = 0; + franprev[nlocal][0] = buf[n++]; + franprev[nlocal][1] = buf[n++]; + franprev[nlocal][2] = buf[n++]; + wildcard[nlocal][0] = buf[n++]; + wildcard[nlocal][1] = buf[n++]; + wildcard[nlocal][2] = buf[n++]; + if (hsflag){ + lv[nlocal][0] = buf[n++]; + lv[nlocal][1] = buf[n++]; + lv[nlocal][2] = buf[n++]; + } + return n; } diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 2883ac9ea2..70fb254f4e 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -31,6 +31,8 @@ class FixLangevin : public Fix { int setmask(); void init(); void setup(int); + //virtual void initial_integrate(int); + virtual void post_integrate(); virtual void post_force(int); void post_force_respa(int, int, int); virtual void end_of_step(); @@ -46,7 +48,7 @@ class FixLangevin : public Fix { int unpack_exchange(int, double *); protected: - int gjfflag,oflag,tallyflag,zeroflag,tbiasflag; + int gjfflag,oflag,tallyflag,zeroflag,tbiasflag,hsflag; int flangevin_allocated; double ascale; double t_start,t_stop,t_period,t_target; @@ -63,6 +65,9 @@ class FixLangevin : public Fix { double **flangevin; double *tforce; double **franprev; + double **lv; //lucas velocity or half-step velocity + double **wildcard; + int nvalues; char *id_temp; From eb447db7c55efc18cd3e6c398fbf31e5f7f56d1b Mon Sep 17 00:00:00 2001 From: casievers Date: Fri, 19 Jul 2019 13:51:36 -0700 Subject: [PATCH 02/48] added lammps python example --- examples/python/gjf_python/argon.lmp | 886 +++++++++++++++++++++ examples/python/gjf_python/ff-argon.lmp | 20 + examples/python/gjf_python/gjf.py | 180 +++++ examples/python/gjf_python/lammps_tools.py | 78 ++ 4 files changed, 1164 insertions(+) create mode 100644 examples/python/gjf_python/argon.lmp create mode 100644 examples/python/gjf_python/ff-argon.lmp create mode 100644 examples/python/gjf_python/gjf.py create mode 100644 examples/python/gjf_python/lammps_tools.py diff --git a/examples/python/gjf_python/argon.lmp b/examples/python/gjf_python/argon.lmp new file mode 100644 index 0000000000..00214b4c54 --- /dev/null +++ b/examples/python/gjf_python/argon.lmp @@ -0,0 +1,886 @@ +LAMMPS description + + 864 atoms + 0 bonds + 0 angles + 0 dihedrals + 0 impropers + + 1 atom types + 0 bond types + 0 angle types + 0 dihedral types + 0 improper types + + + 0.0000000 32.146000 xlo xhi + 0.0000000 32.146000 ylo yhi + 0.0000000 32.146000 zlo zhi + + Atoms + + 1 1 1 0.0000000 0.0000000 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+############################# +#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# + +variable Ar equal 1 + +############# +#Atom Masses# +############# + +mass ${Ar} 39.903 + +########################### +#Pair Potentials - Tersoff# +########################### + +pair_style lj/cubic +pair_coeff * * 0.0102701 3.42 + diff --git a/examples/python/gjf_python/gjf.py b/examples/python/gjf_python/gjf.py new file mode 100644 index 0000000000..37fc28bb79 --- /dev/null +++ b/examples/python/gjf_python/gjf.py @@ -0,0 +1,180 @@ +"""Made by Charlie Sievers Ph.D. Candidate, UC Davis, Donadio Lab 2019""" + +from mpi4py import MPI +from lammps import lammps +import lammps_tools as lt +import numpy as np + +comm = MPI.COMM_WORLD +rank = comm.Get_rank() + +""" LAMMPS VARIABLES """ + +# new file or restart +run_no = 0 + +# data files +infile = "argon.lmp" +restart_file = "final_restart.{}".format(run_no) +ff_file = "ff-argon.lmp" +outfile = "output.dat" + +# write final_restart +write_final_restart = False + +# random numbers +seed0 = 2357 +seed1 = 26588 +seed2 = 10669 + +# MD Parameters +# number of steps +nsteps = 50000 +# timestep +# dt = 0.001 +# starting simulation temp +temp_start = 10 +# final simulation temp +temp_final = 10 +# relaxation time +trel = 1 +# trajectory frequency +ntraj = 0 + +# Ensemble 0 = GJF u, 1 = GJF v, 2 = Nose-Hoover, 3 = Langevin, 4 = BDP (Currently all NVT) +ensemble = 0 + +# Output Parameters +nthermo = 200 +nout = int(nsteps / nthermo) # Important + +# output to screen and log file? +lammps_output = False +# Lammps Thermo +thermo = False + +python_output = True + +# Write output to file? +write_output = False + +if write_output is True: + data = open("{}".format(outfile), "w") + +if python_output is True: + if rank == 0: + print("dt, temp, ke, fke, pe, fpe") + +for j in range(20): + + # timestep + dt = 0.005*(j+1) + + if lammps_output is True: + lmp = lammps() + else: + lmp = lammps(cmdargs=["-screen", "none", "-log", "none"]) + + lmp.command("atom_style full") + lmp.command("units metal") + lmp.command("processors * * *") + lmp.command("neighbor 1 bin") + lmp.command("boundary p p p") + + if run_no is 0: + lmp.command("read_data {}".format(infile)) + else: + lmp.command("read_restart final_restart".format(run_no-1)) + + if thermo is True: + lmp.command("thermo_style custom time temp pe ke press vol cpu") + lmp.command("thermo {}".format(nthermo)) + lmp.command("thermo_modify flush yes") + + lmp.file("{}".format(ff_file)) + lmp.command("timestep {}".format(dt)) + + # get_per_atom_compute example with dim of two and within a group + # lmp.command("region rand block 5 20 5 20 5 20") + # lmp.command("group rand region rand") + # lmp.command("compute x rand property/atom x y") + # test = get_per_atom_compute(comm, lmp, "x", 2, group="rand") + + lmp.command("compute ke all ke/atom") + + lmp.command("compute pe all pe") + + if ntraj != 0: + lmp.command("dump 1 all dcd {} trajectory.dcd".format(ntraj)) + lmp.command("dump_modify 1 unwrap yes") + + if run_no == 0: + lmp.command("velocity all create {} {} mom yes dist gaussian".format(temp_start, seed0)) + lmp.command("fix nve all nve") + + if ensemble == 0: + # gjf u + lmp.command("fix lang all langevin {} {} {} {} gjf yes halfstep yes".format( + temp_start, temp_final, trel, seed1)) + elif ensemble == 1: + # gjf v + lmp.command("fix lang all langevin {} {} {} {} gjf yes".format( + temp_start, temp_final, trel, seed1)) + elif ensemble == 2: + # NH + lmp.command("fix nvt all nvt temp {} {} {}".format( + temp_start, temp_final, trel)) + elif ensemble == 3: + # lang + lmp.command("fix lang all langevin {} {} {} {} tally yes zero yes".format( + temp_start, temp_final, trel, seed1)) + elif ensemble == 4: + # BDP + lmp.command("fix stoch all temp/csvr {} {} {} {}".format( + temp_start, temp_final, trel, seed1)) + + natoms = lmp.extract_global("natoms", 0) + nlocal = lmp.extract_global("nlocal", 0) + ke_sum = lt.get_per_atom_compute(comm, lmp, "ke") + ke_2 = ke_sum**2 + pe_sum = 0 + pe_2 = 0 + temp_sum = 0 + + for i in range(nout): + nlocal = lmp.extract_global("nlocal", 0) + lmp.command("run {} pre no post no".format(nthermo)) + temp = lmp.extract_compute("thermo_temp", 0, 0) + ke = lt.get_per_atom_compute(comm, lmp, "ke") + pe = lmp.extract_compute("pe", 0, 0) + ke_sum += ke + ke_2 += ke**2 + pe_sum += pe + pe_2 += pe**2 + temp_sum += temp + + if python_output is True: + if rank == 0: + print("Time: {:.6f}, Temp: {:.6f}, KE: {:.6f}, PE: {:.6f}".format( + i*nthermo*dt, temp, ke.sum(), pe)) + + if write_final_restart is True: + lmp.command("write_restart {}".format(restart_file)) + + if rank == 0: + ke = ke_sum.sum() / (nout + 1) + fke = (np.sqrt((ke_2 - ke_sum ** 2 / (nout + 1)) / (nout + 1))).sum() + pe = pe_sum / nout + fpe = np.sqrt((pe_2 - pe_sum ** 2 / nout) / nout) + temp = temp_sum / nout + + if python_output is True: + print(dt, temp, ke, fke, pe, fpe) + + if write_output is True: + data.write("{:.6f} {:.6f} {:.6f} {:.6f} {:.6f} {:.6f}\n".format( + dt, temp, ke, fke, pe, fpe)) + data.flush() + +if write_output is True: + data.close() diff --git a/examples/python/gjf_python/lammps_tools.py b/examples/python/gjf_python/lammps_tools.py new file mode 100644 index 0000000000..f9f25eaa28 --- /dev/null +++ b/examples/python/gjf_python/lammps_tools.py @@ -0,0 +1,78 @@ +"""Made by Charlie Sievers Ph.D. Candidate, UC Davis, Donadio Lab 2019""" + +from mpi4py import MPI +import numpy as np +import ctypes as ctypes + +""" USEFULL LAMMPS FUNCTION """ + + +def get_nlocal(lmp): + + nlocal = lmp.extract_global("nlocal", 0) + + return nlocal + + +def get_aid(lmp, group=None): + + if group is None: + c_aid = lmp.extract_atom("id", 0) + ptr = ctypes.cast(c_aid, ctypes.POINTER(ctypes.c_int32 * get_nlocal(lmp))) + aid = np.frombuffer(ptr.contents, dtype=np.int32) + else: + try: + c_aid = lmp.extract_variable("aid", group, 1) + ptr = ctypes.cast(c_aid, ctypes.POINTER(ctypes.c_double * get_nlocal(lmp))) + aid = np.frombuffer(ptr.contents, dtype=np.double) + except ValueError: + lmp.command("variable aid atom id") + aid = get_aid(lmp, group) + + return aid + + +def get_per_atom_compute(comm, lmp, name, dim=1, dtype="double", group=None): + laid = get_aid(lmp, group) + nlocal = get_nlocal(lmp) + ngroup = comm.allgather(laid) + type = dim + if dim > 1: + type = 2 + for array in ngroup: + try: + aid = np.concatenate((aid, array)) + except UnboundLocalError: + aid = array + if dtype == "double": + mem_type = ctypes.c_double + elif dtype == "integer": + mem_type = ctypes.c_int + elif dtype == "bigint": + mem_type = ctypes.c_int32 + else: + print("{} not implemented".format(dtype)) + return + + tmp = lmp.extract_compute(name, 1, type) + if type == 1: + ptr = ctypes.cast(tmp, ctypes.POINTER(mem_type * nlocal)) + else: + ptr = ctypes.cast(tmp[0], ctypes.POINTER(mem_type * nlocal * dim)) + lcompute = comm.allgather(np.frombuffer(ptr.contents).reshape((-1, dim))) + for array in lcompute: + try: + compute = np.concatenate((compute, array)) + except UnboundLocalError: + compute = array + + aid = np.expand_dims(aid, axis=1) + + compute = np.concatenate((aid, compute), axis=-1) + compute = compute[compute[..., 0] != 0] + compute = compute[compute[..., 0].argsort()][..., 1:] + + if dim == 1: + compute = np.squeeze(compute, axis=-1) + + return compute \ No newline at end of file From e517a16bdae1b1b3b1064b39f9a663d5900faff6 Mon Sep 17 00:00:00 2001 From: casievers Date: Fri, 19 Jul 2019 17:21:01 -0700 Subject: [PATCH 03/48] updated gjf in fix_langevin --- src/fix_langevin.cpp | 39 +++++++++++---------------------------- src/fix_langevin.h | 2 +- 2 files changed, 12 insertions(+), 29 deletions(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 5058d5c650..840861ef91 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -174,11 +174,11 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : // no need to set peratom_flag, b/c data is for internal use only if (gjfflag) { - int mem = 6*atom->nmax*sizeof(double); - if (hsflag) mem += 3*atom->nmax*sizeof(double); - - comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0); - comm->maxexchange_fix += MAX(1000, mem); + //int mem = 6*atom->nmax*sizeof(double); + //if (hsflag) mem += 3*atom->nmax*sizeof(double); +// + //comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0); + //comm->maxexchange_fix += MAX(1000, mem); nvalues = 3; grow_arrays(atom->nmax); @@ -232,7 +232,6 @@ FixLangevin::~FixLangevin() int FixLangevin::setmask() { int mask = 0; - //if (gjfflag) mask |= INITIAL_INTEGRATE; if (gjfflag) mask |= POST_INTEGRATE; mask |= POST_FORCE; mask |= POST_FORCE_RESPA; @@ -321,35 +320,19 @@ void FixLangevin::setup(int vflag) post_force_respa(vflag,nlevels_respa-1,0); ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1); } - if (gjfflag && hsflag) { + if (gjfflag) { - double dt = update->dt; // update v of atoms in group - - double **v = atom->v; - double *rmass = atom->rmass; - int *type = atom->type; + double ** v = atom->v; + double **f = atom->f; int nlocal = atom->nlocal; if (igroup == atom->firstgroup) nlocal = atom->nfirst; - double boltz = force->boltz; - double mvv2e = force->mvv2e; - double ftm2v = force->ftm2v; - - double gamma2; - for (int i = 0; i < nlocal; i++) { - if (rmass) { - gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v; - gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt; - } else { - gamma2 = gfactor2[type[i]] * tsqrt; - } - - franprev[i][0] = gamma2*random->gaussian(); - franprev[i][1] = gamma2*random->gaussian(); - franprev[i][2] = gamma2*random->gaussian(); + f[i][0] = wildcard[i][0]; + f[i][1] = wildcard[i][1]; + f[i][2] = wildcard[i][2]; wildcard[i][0] = v[i][0]; wildcard[i][1] = v[i][1]; wildcard[i][2] = v[i][2]; diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 70fb254f4e..91ed210e54 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -65,7 +65,7 @@ class FixLangevin : public Fix { double **flangevin; double *tforce; double **franprev; - double **lv; //lucas velocity or half-step velocity + double **lv; //2GJ velocity or half-step velocity double **wildcard; int nvalues; From 1f4039048936835fb84a1e7a0f21d920b28a14ab Mon Sep 17 00:00:00 2001 From: casievers Date: Mon, 22 Jul 2019 13:48:02 -0700 Subject: [PATCH 04/48] recent change to gjf tally (not working) --- examples/gjf/out.argon | 249 ---------------------------------- examples/gjf/trajectory.0.dcd | Bin 439092 -> 0 bytes src/fix_langevin.cpp | 7 +- 3 files changed, 6 insertions(+), 250 deletions(-) delete mode 100644 examples/gjf/out.argon delete mode 100644 examples/gjf/trajectory.0.dcd diff --git a/examples/gjf/out.argon b/examples/gjf/out.argon deleted file mode 100644 index 8dda569157..0000000000 --- a/examples/gjf/out.argon +++ /dev/null @@ -1,249 +0,0 @@ -LAMMPS (1 Feb 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -Reading data file ... - orthogonal box = (0 0 0) to (32.146 32.146 32.146) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 864 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -Setting up the ensembles -WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) -WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) -WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) -WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) -Doing Molecular dynamics -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.94072 - ghost atom cutoff = 6.94072 - binsize = 3.47036, bins = 10 10 10 - 1 neighbor lists, 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+++++++++++++------------- 1 file changed, 13 insertions(+), 13 deletions(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 7d5c382488..82366be4dd 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -673,9 +673,12 @@ void FixLangevin::post_force_untemplated if (Tp_TALLY) { if (Tp_GJF && update->ntimestep != update->beginstep){ - fdrag[0] = gamma1*gjffac*v[i][0]; - fdrag[1] = gamma1*gjffac*v[i][1]; - fdrag[2] = gamma1*gjffac*v[i][2]; + fdrag[0] = gamma1*gjffac*gjffac*v[i][0]; + fdrag[1] = gamma1*gjffac*gjffac*v[i][1]; + fdrag[2] = gamma1*gjffac*gjffac*v[i][2]; + fran[0] *= gjffac; + fran[1] *= gjffac; + fran[2] *= gjffac; } else if (Tp_GJF && update->ntimestep == update->beginstep){ fdrag[0] = 0.0; @@ -902,14 +905,8 @@ void FixLangevin::end_of_step() v[i][2] = lv[i][2]; } } - if (tallyflag && hsflag){ - energy_onestep += gjffac*(flangevin[i][0] * lv[i][0] + - flangevin[i][1] * lv[i][1] + flangevin[i][2] * lv[i][2]); - } - else if (tallyflag){ - energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] + - flangevin[i][2] * v[i][2]; - } + energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] + + flangevin[i][2] * v[i][2]; } if (tallyflag) { energy += energy_onestep * update->dt; @@ -985,8 +982,11 @@ double FixLangevin::compute_scalar() } // convert midstep energy back to previous fullstep energy - - double energy_me = energy - 0.5*energy_onestep*update->dt; + double energy_me; + if (gjfflag) + energy_me = energy - energy_onestep*update->dt; + else + energy_me = energy - 0.5*energy_onestep*update->dt; double energy_all; MPI_Allreduce(&energy_me,&energy_all,1,MPI_DOUBLE,MPI_SUM,world); From 25653e67f8a041890f1ff6ff933a0fe2f84250b6 Mon Sep 17 00:00:00 2001 From: casievers Date: Wed, 24 Jul 2019 16:05:25 -0700 Subject: [PATCH 06/48] Tally works and example readmes addes --- examples/gjf/README.md | 13 +++++++++++++ examples/python/gjf_python/README.md | 18 ++++++++++++++++++ src/fix_langevin.cpp | 5 ----- 3 files changed, 31 insertions(+), 5 deletions(-) create mode 100644 examples/gjf/README.md create mode 100644 examples/python/gjf_python/README.md diff --git a/examples/gjf/README.md b/examples/gjf/README.md new file mode 100644 index 0000000000..e285ab8510 --- /dev/null +++ b/examples/gjf/README.md @@ -0,0 +1,13 @@ +# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE W/ PYTHON + +## GJF-2GJ THERMOSTAT + +This directory contains the ingredients to run an NVT simulation using the GJF-2GJ thermostat. + +Example: +``` +NP=4 #number of processors +mpirun -np $NP lmp_mpi -in.argon -out.argon +``` + +## Required LAMMPS packages: MOLECULE package diff --git a/examples/python/gjf_python/README.md b/examples/python/gjf_python/README.md new file mode 100644 index 0000000000..707289f02d --- /dev/null +++ b/examples/python/gjf_python/README.md @@ -0,0 +1,18 @@ +# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE W/ PYTHON + +## GJF-2GJ THERMOSTAT + +This directory contains a python script to run NVT simulations using the GJF-2GJ thermostat. +The script will vary the timestep and write thermodynamic output to screen. +This script has True/False options to change how you would like to dump/write your output. + +Example: +``` +NP=4 #number of processors +mpirun -np $NP python gjf.py +``` + +## Required LAMMPS packages: MOLECULE package +## LAMMPS COMPILE MODE: SHLIB +## LAMMPS OPTIONAL INSTALL: make install-python +## Required Python packages: mpi4py diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 82366be4dd..4fcf7c6a1d 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -174,11 +174,6 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : // no need to set peratom_flag, b/c data is for internal use only if (gjfflag) { - //int mem = 6*atom->nmax*sizeof(double); - //if (hsflag) mem += 3*atom->nmax*sizeof(double); -// - //comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0); - //comm->maxexchange_fix += MAX(1000, mem); nvalues = 3; grow_arrays(atom->nmax); From 4a80edd75f5fb659fa1a9574642f16262fcd2dec Mon Sep 17 00:00:00 2001 From: casievers Date: Fri, 19 Jul 2019 13:36:57 -0700 Subject: [PATCH 07/48] updated fix_langevin and made example --- examples/gjf/argon.lmp | 886 ++++++++++++++++++++++++++++++++++ examples/gjf/ff-argon.lmp | 20 + examples/gjf/in.argon | 162 +++++++ examples/gjf/out.argon | 249 ++++++++++ examples/gjf/trajectory.0.dcd | Bin 0 -> 439092 bytes src/fix_langevin.cpp | 272 +++++++++-- src/fix_langevin.h | 7 +- 7 files changed, 1550 insertions(+), 46 deletions(-) create mode 100644 examples/gjf/argon.lmp create mode 100644 examples/gjf/ff-argon.lmp create mode 100644 examples/gjf/in.argon create mode 100644 examples/gjf/out.argon create mode 100644 examples/gjf/trajectory.0.dcd diff --git a/examples/gjf/argon.lmp b/examples/gjf/argon.lmp new file mode 100644 index 0000000000..00214b4c54 --- /dev/null +++ b/examples/gjf/argon.lmp @@ -0,0 +1,886 @@ +LAMMPS description + + 864 atoms + 0 bonds + 0 angles + 0 dihedrals + 0 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index 0000000000..b6f7bc931a --- /dev/null +++ b/examples/gjf/ff-argon.lmp @@ -0,0 +1,20 @@ +############################# +#Atoms types - mass - charge# +############################# +#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# + +variable Ar equal 1 + +############# +#Atom Masses# +############# + +mass ${Ar} 39.903 + +########################### +#Pair Potentials - Tersoff# +########################### + +pair_style lj/cubic +pair_coeff * * 0.0102701 3.42 + diff --git a/examples/gjf/in.argon b/examples/gjf/in.argon new file mode 100644 index 0000000000..271882c665 --- /dev/null +++ b/examples/gjf/in.argon @@ -0,0 +1,162 @@ +###############################mm +# Atom style - charge/vdw/bonded# +################################# +atom_style full + +############################################## +#Units Metal : eV - ps - angstrom - bar# +# Real : kcal/mol - fs - angstrom - atm# +############################################## +units metal + +############ +#Run number# +############ +variable run_no equal 0 # is it a restart? +variable res_no equal ${run_no}-1 # restart file number + +####################################### +#Random Seeds and Domain Decomposition# +####################################### +variable iseed0 equal 2357 +variable iseed1 equal 26488 +variable iseed2 equal 10669 +processors * * * + +########### +#Data File# +########### +variable inpfile string argon.lmp +variable resfile string final_restart.${res_no} +variable ff_file string ff-argon.lmp + +########## +#Run Type# +########## +variable minimise equal 0 #Energy Minimization +variable md equal 1 #Plain MD + +############################### +#Molecular Dynamics Parameters# +############################### +variable run_no equal 0 # is it a restart? + +variable ens equal 9 # ensemble (0=nve, 1=nvt, 2=npt, 3=ber, 4=lang, 5=stoc, 6=vres, 7=stoch, 8=gjf) +variable ts equal 0.120 # simulation timestep (time units) +variable nequil equal 0 # number of equilibration steps +variable nsteps equal 200000 # number of MD steps +#variable nsteps equal 20 # number of MD steps + +variable temp_s equal 10 # starting temperature +variable temp_f equal 10 # final simulation temperature +variable trel equal 1 # thermostat relaxation time +variable tscale equal 1 # thermostat relaxation freq - vel rescaling only +variable deltat equal 1 # maximum temperature change - vel rescaling only + +variable npttype string iso # type of NPT (iso, aniso, tri, z...) +variable pres equal 1.01325 # pressure (NPT runs only) +variable prel equal 1.0 # barostat relaxation time + +neighbor 1 bin + +################### +#Output Parameters# +################### +variable ntraj equal 1000 # trajectory output frequency - all system +variable ntraj_s equal -100 # trajectory output frequency - solute only +variable nthermo equal 200 # thermodynamic data output frequency + +################################ +#Energy Minimization Parameters# +################################ +variable mtraj equal 1 # trajectory output frequency - all system +variable etol equal 1e-5 # % change in energy +variable ftol equal 1e-5 # max force threshold (force units) +variable maxiter equal 10000 # max # of iterations + +######################## +#3D Periodic Simulation# +######################## +boundary p p p + +############################# +#Reading the input structure# +############################# +if "${run_no} == 0" then "read_data ${inpfile}" else "read_restart ${resfile}" + +############# +#Force Field# +############# +include ${ff_file} + +###################### +#Thermodynamic Output# +###################### +variable str_basic string 'step time pe temp press' + +#MD ensemble (0=nve, 1=nvt, 2=npt, 3=ber, 4=lang, 5=stoc, 6=vres) +variable str_ens string ' ' +if "${ens} == 0" then "variable str_ens string 'etotal'" +if "${ens} == 2" then "variable str_ens string 'vol pxx pyy pzz cella cellb cellc cellakpha cellbeta cellgamma'" + +#Variable for a gulp friend output +if "${ens} >= 0" then "thermo_style custom time temp pe etotal press vol cpu" & + "thermo ${nthermo}" & + "thermo_modify flush yes" + +##################### +#Energy Minimization# +##################### +if "${minimise} <= 0 || ${run_no} > 0" then "jump SELF end_minimise" + print "Doing CG minimisation" + dump mdcd all dcd ${mtraj} min.dcd + dump_modify mdcd unwrap yes + min_style cg + min_modify line quadratic + minimize ${etol} ${ftol} ${maxiter} ${maxiter} + reset_timestep 0 + undump mdcd +label end_minimise + +################ +#Timestep in ps# +################ +timestep ${ts} + +############## +#Restart file# +############## +restart 100000 restart.1 restart.2 + +################### +#Trajectory output# +################### +#dump xyz all atom 1000 silicon.lammpstrj + +if "${ntraj} > 0" then & + "dump 1 all dcd ${ntraj} trajectory.${run_no}.dcd" & + "dump_modify 1 unwrap yes" + +fix mom all momentum 1 linear 1 1 1 + +############################################################### +#Ensembles (0=nve,1=nvt, 2=npt, 3=ber, 4=lang, 5=stoc, 6=vres)# +############################################################### +if "${md} > 0" then 'print "Setting up the ensembles"' & + 'if "${run_no} == 0" then "velocity all create ${temp_s} ${iseed0} mom yes dist gaussian"' & + 'if "${ens} == 0" then "fix nve all nve"' & + 'if "${ens} == 1" then "fix nvt all nvt temp ${temp_s} ${temp_f} ${trel} tchain 5"' & + 'if "${ens} == 2" then "fix npt all npt temp ${temp_s} ${temp_f} ${trel} ${npttype} ${pres} ${pres} ${prel} tchain 5 pchain 5 mtk yes"' & + 'if "${ens} == 3" then "fix nve all nve" "fix ber all temp/berendsen ${temp_s} ${temp_f} ${trel}"' & + 'if "${ens} == 4" then "fix nve all nve" "fix lang all langevin ${temp_s} ${temp_f} ${trel} ${iseed1} tally yes zero yes"' & + 'if "${ens} == 5" then "fix nve all nve" "fix stoch all temp/csvr ${temp_s} ${temp_f} ${trel} ${iseed1}"' & + 'if "${ens} == 6" then "fix nve all nve" "fix stoch all temp/csld ${temp_s} ${temp_f} ${trel} ${iseed1}"' & + 'if "${ens} == 7" then "fix nve all nve" "fix vres all temp/rescale ${tscale} ${temp_s} ${temp_f} ${tmin} ${tmax}"' & + 'if "${ens} == 8" then "fix nve all nve" "fix lang all langevin ${temp_s} ${temp_f} ${trel} ${iseed1} gjf yes"' & + 'if "${ens} == 9" then "fix nve all nve" "fix lang all langevin ${temp_s} ${temp_f} ${trel} ${iseed1} gjf yes halfstep yes"' + +if "${md} > 0" then "print 'Doing Molecular dynamics'" & + "run ${nsteps}" & + "write_restart final_restart.${run_no}" + + diff --git a/examples/gjf/out.argon b/examples/gjf/out.argon new file mode 100644 index 0000000000..8dda569157 --- /dev/null +++ b/examples/gjf/out.argon @@ -0,0 +1,249 @@ +LAMMPS (1 Feb 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +Reading data file ... + orthogonal box = (0 0 0) to (32.146 32.146 32.146) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 864 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors +Setting up the ensembles +WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) +WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) +WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) +WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) +Doing Molecular dynamics +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.94072 + ghost atom cutoff = 6.94072 + binsize = 3.47036, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cubic, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.12 +Per MPI rank memory allocation (min/avg/max) = 6.847 | 6.847 | 6.847 Mbytes +Time Temp PotEng TotEng Press Volume CPU + 0 10 -56.207655 -55.09214 33.340921 33218.561 0 + 24 10.156356 -55.092888 -53.959932 339.40964 33218.561 0.082175482 + 48 9.6121006 -55.07262 -54.000376 344.56765 33218.561 0.19529325 + 72 9.8187467 -55.16687 -54.071574 318.85979 33218.561 0.29643488 + 96 9.5421385 -55.151229 -54.086789 322.8842 33218.561 0.38801357 + 120 10.295035 -55.12919 -53.980763 332.00171 33218.561 0.47607262 + 144 10.331608 -55.09907 -53.946563 339.28896 33218.561 0.57389224 + 168 10.154698 -55.058246 -53.925475 349.03253 33218.561 0.65481471 + 192 9.858198 -55.127583 -54.027886 330.09298 33218.561 0.74437734 + 216 9.6658918 -55.10812 -54.029875 334.28383 33218.561 0.8278495 + 240 9.6801591 -55.102386 -54.02255 336.27242 33218.561 0.91167379 + 264 10.685658 -55.046238 -53.854237 355.0448 33218.561 1.0023789 + 288 10.387727 -55.08427 -53.925504 343.87247 33218.561 1.0960371 + 312 10.231132 -55.120428 -53.97913 333.22463 33218.561 1.2382998 + 336 10.20896 -55.075142 -53.936317 344.88438 33218.561 1.3420489 + 360 9.7876538 -55.165008 -54.07318 319.14962 33218.561 1.42782 + 384 9.9872551 -55.13881 -54.024717 327.82471 33218.561 1.5417666 + 408 9.5362734 -55.063733 -53.999947 346.50545 33218.561 1.6328366 + 432 10.262638 -55.126608 -53.981796 332.16342 33218.561 1.7242996 + 456 9.9228239 -55.122119 -54.015214 332.26261 33218.561 1.8124888 + 480 9.7026324 -55.17057 -54.088227 317.84818 33218.561 1.900233 + 504 10.028762 -55.082465 -53.963741 343.04257 33218.561 1.989605 + 528 9.8227851 -55.121222 -54.025476 332.42857 33218.561 2.0708802 + 552 10.208672 -55.100242 -53.961449 338.68109 33218.561 2.1527217 + 576 10.180849 -55.124065 -53.988376 331.29516 33218.561 2.238126 + 600 9.6467252 -55.119533 -54.043427 332.43109 33218.561 2.323443 + 624 10.041885 -55.173802 -54.053614 318.48579 33218.561 2.4046151 + 648 10.151597 -55.111725 -53.979299 334.66227 33218.561 2.4902161 + 672 9.7719111 -55.060111 -53.970039 348.55249 33218.561 2.5800372 + 696 10.476688 -55.088109 -53.919419 342.94922 33218.561 2.6731395 + 720 10.517805 -55.113604 -53.940327 335.47342 33218.561 2.760651 + 744 10.006466 -55.045085 -53.928848 353.53813 33218.561 2.8537894 + 768 10.201492 -55.081598 -53.943606 343.3206 33218.561 2.9404115 + 792 10.117738 -55.077806 -53.949157 345.31093 33218.561 3.030765 + 816 10.362288 -55.11635 -53.960421 333.9045 33218.561 3.1177356 + 840 10.204164 -55.097619 -53.959329 338.82717 33218.561 3.2091886 + 864 10.147722 -55.101372 -53.969378 338.19682 33218.561 3.3003742 + 888 9.9265037 -55.111394 -54.004077 334.08116 33218.561 3.395341 + 912 10.206403 -55.132181 -53.993642 328.89904 33218.561 3.4882881 + 936 10.28639 -55.093317 -53.945855 340.61244 33218.561 3.5764735 + 960 9.8028822 -55.078802 -53.985276 343.5904 33218.561 3.7056267 + 984 10.492755 -55.121321 -53.950839 334.62697 33218.561 3.8055611 + 1008 10.621569 -55.088588 -53.903736 343.33166 33218.561 3.9144807 + 1032 10.006729 -55.113459 -53.997193 334.43025 33218.561 4.0189888 + 1056 10.099853 -55.068035 -53.941381 347.42158 33218.561 4.1391664 + 1080 10.254232 -55.066685 -53.92281 347.15777 33218.561 4.2443953 + 1104 9.9495142 -55.13686 -54.026977 327.63107 33218.561 4.3368342 + 1128 10.377108 -55.08846 -53.930878 344.13083 33218.561 4.4287748 + 1152 10.036981 -55.114643 -53.995003 334.88053 33218.561 4.526868 + 1176 10.144779 -55.097125 -53.965459 339.698 33218.561 4.6614049 + 1200 10.075844 -55.14695 -54.022974 326.05911 33218.561 4.799835 + 1224 10.183695 -55.121716 -53.98571 332.75772 33218.561 4.8908897 + 1248 10.581369 -55.027954 -53.847587 359.06251 33218.561 4.9839788 + 1272 10.158269 -55.105173 -53.972003 337.52964 33218.561 5.0918646 + 1296 9.8776072 -55.064085 -53.962223 347.15648 33218.561 5.2291209 + 1320 10.38161 -55.118366 -53.960282 335.17767 33218.561 5.3570446 + 1344 9.9528146 -55.141937 -54.031685 326.27117 33218.561 5.4584705 + 1368 9.8024326 -55.117808 -54.024332 332.99835 33218.561 5.5557818 + 1392 10.35447 -55.110235 -53.955179 336.80412 33218.561 5.6467392 + 1416 10.199061 -55.105641 -53.96792 337.36785 33218.561 5.7476527 + 1440 9.6868779 -55.087316 -54.00673 340.9166 33218.561 5.8432207 + 1464 10.093238 -55.049436 -53.92352 352.27563 33218.561 5.9471521 + 1488 9.7578808 -55.123935 -54.035429 329.93926 33218.561 6.0495014 + 1512 10.099979 -55.205426 -54.078758 309.26166 33218.561 6.1612976 + 1536 10.172944 -55.087106 -53.952299 342.93395 33218.561 6.2506202 + 1560 10.51771 -55.107635 -53.934369 340.1967 33218.561 6.3379856 + 1584 10.044994 -55.101362 -53.980828 339.03163 33218.561 6.4362567 + 1608 9.624758 -55.146246 -54.07259 324.32486 33218.561 6.5385845 + 1632 9.9135215 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11.369001 + 2688 10.232537 -55.120614 -53.979159 333.35087 33218.561 11.464652 + 2712 10.032526 -55.094761 -53.975618 339.97984 33218.561 11.559387 + 2736 9.8791 -55.121998 -54.01997 332.32556 33218.561 11.649679 + 2760 9.891483 -55.120919 -54.017509 331.32614 33218.561 11.742604 + 2784 10.201053 -55.165525 -54.027582 320.39272 33218.561 11.85274 + 2808 10.238648 -55.096449 -53.954312 340.06316 33218.561 11.939782 + 2832 9.8692851 -55.068632 -53.967699 346.77535 33218.561 12.036655 + 2856 10.179976 -55.128413 -53.992822 331.5662 33218.561 12.123227 + 2880 9.7656315 -55.1468 -54.057429 324.02612 33218.561 12.213117 + 2904 9.7991628 -55.049191 -53.95608 352.45738 33218.561 12.326761 + 2928 10.581767 -55.093293 -53.912881 341.37292 33218.561 12.417633 + 2952 10.546144 -55.07452 -53.898081 347.02025 33218.561 12.52701 + 2976 9.8306008 -55.14762 -54.051002 323.45715 33218.561 12.633522 + 3000 10.033532 -55.076433 -53.957178 345.36812 33218.561 12.72627 + 3024 10.046266 -55.085775 -53.965099 342.47786 33218.561 12.816242 + 3048 10.176777 -55.133013 -53.997778 329.04144 33218.561 12.903175 + 3072 9.9778064 -55.143787 -54.030748 326.75284 33218.561 13.014329 + 3096 10.516223 -55.110144 -53.937043 336.802 33218.561 13.104673 + 3120 9.6561157 -55.138699 -54.061544 325.6652 33218.561 13.207371 + 3144 10.237043 -55.060968 -53.91901 349.44011 33218.561 13.303442 + 3168 9.9704264 -55.123073 -54.010857 332.19725 33218.561 13.391877 + 3192 10.493307 -55.144402 -53.973858 327.15485 33218.561 13.482857 + 3216 10.022171 -55.141782 -54.023794 326.08249 33218.561 13.574484 + 3240 9.6957248 -55.137865 -54.056292 326.04858 33218.561 13.671408 + 3264 9.9685299 -55.124301 -54.012297 331.9015 33218.561 13.760186 + 3288 10.413707 -55.153604 -53.99194 324.32939 33218.561 13.877604 + 3312 10.022953 -55.103422 -53.985346 337.52066 33218.561 13.977562 + 3336 10.044478 -55.110297 -53.98982 334.48379 33218.561 14.065563 + 3360 9.8593734 -55.130623 -54.030795 327.71748 33218.561 14.15952 + 3384 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z=Qfet-$WC(I7N!jB0Dth=8qC`m&xS&tfI+#21LrY-)%6kg+D(1O5dn18|$B$aEhML zPxL}Q*hSysjRagP&qCwlCcKywCGY9WdvMAZ6IJAJBgujCd2<>RCy&nAqEYY$JpUts zPM0iP{l$c3+DNIk+ZKDmeKF0FT%dVMW zlB1lH>WkD93Cxt`bIa$g7yIqPnRo2;m3hs)?{n^v=lyQN(LbZ*G(Cgvdwkj3oQOT- z?0&R0K|4KG_8M%+j_~^LOhCJJ~esvegDX&-uX1kbwLHe6I4C zul+butnS(%uFxMotrF3b?{9;P^j#X`Wbj+wuUKE`cpYk!v!2nCwZ;e0;>PjZa{LAq z%}>Pkt64bw$%wS%XsK&qi~5QFP~Ru#+lKkS_UN_Hhpy~+j!juGe{94vn^^hT(iUc~{or#V5g)r}all(FLERR,"Illegal fix langevin command"); iarg += 2; + } else if (strcmp(arg[iarg],"halfstep") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command"); + if (gjfflag == 0) error->all(FLERR,"GJF must be set"); + if (tallyflag == 0) error->warning(FLERR,"Careful, tally is untested"); + if (strcmp(arg[iarg+1],"no") == 0) hsflag = 0; + else if (strcmp(arg[iarg+1],"yes") == 0) hsflag = 1; + else error->all(FLERR,"Illegal fix langevin command"); + iarg += 2; } else error->all(FLERR,"Illegal fix langevin command"); } @@ -155,6 +164,8 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : flangevin = NULL; flangevin_allocated = 0; franprev = NULL; + wildcard = NULL; + lv = NULL; tforce = NULL; maxatom1 = maxatom2 = 0; @@ -163,6 +174,12 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : // no need to set peratom_flag, b/c data is for internal use only if (gjfflag) { + int mem = 6*atom->nmax*sizeof(double); + if (hsflag) mem += 3*atom->nmax*sizeof(double); + + comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0); + comm->maxexchange_fix += MAX(1000, mem); + nvalues = 3; grow_arrays(atom->nmax); atom->add_callback(0); @@ -174,6 +191,14 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : franprev[i][0] = 0.0; franprev[i][1] = 0.0; franprev[i][2] = 0.0; + wildcard[i][0] = 0.0; + wildcard[i][1] = 0.0; + wildcard[i][2] = 0.0; + if (hsflag) { + lv[i][0] = 0.0; + lv[i][1] = 0.0; + lv[i][2] = 0.0; + } } } @@ -194,6 +219,8 @@ FixLangevin::~FixLangevin() if (gjfflag) { memory->destroy(franprev); + memory->destroy(wildcard); + if (hsflag) memory->destroy(lv); atom->delete_callback(id,0); } } @@ -203,6 +230,8 @@ FixLangevin::~FixLangevin() int FixLangevin::setmask() { int mask = 0; + //if (gjfflag) mask |= INITIAL_INTEGRATE; + if (gjfflag) mask |= POST_INTEGRATE; mask |= POST_FORCE; mask |= POST_FORCE_RESPA; mask |= END_OF_STEP; @@ -258,13 +287,11 @@ void FixLangevin::init() error->one(FLERR,"Fix langevin angmom requires extended particles"); } - // set force prefactors - if (!atom->rmass) { for (int i = 1; i <= atom->ntypes; i++) { gfactor1[i] = -atom->mass[i] / t_period / force->ftm2v; gfactor2[i] = sqrt(atom->mass[i]) * - sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / + sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) / force->ftm2v; gfactor1[i] *= 1.0/ratio[i]; gfactor2[i] *= 1.0/sqrt(ratio[i]); @@ -277,7 +304,7 @@ void FixLangevin::init() if (strstr(update->integrate_style,"respa")) nlevels_respa = ((Respa *) update->integrate)->nlevels; - if (gjfflag) gjffac = 1.0/(1.0+update->dt/2.0/t_period); + if (gjfflag) gjffac = 1.0/sqrt(1.0+update->dt/2.0/t_period); } @@ -292,6 +319,94 @@ void FixLangevin::setup(int vflag) post_force_respa(vflag,nlevels_respa-1,0); ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1); } + if (gjfflag && hsflag) { + + double dt = update->dt; + + // update v of atoms in group + + double **v = atom->v; + double *rmass = atom->rmass; + int *type = atom->type; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + double boltz = force->boltz; + double mvv2e = force->mvv2e; + double ftm2v = force->ftm2v; + + double gamma2; + + for (int i = 0; i < nlocal; i++) { + if (rmass) { + gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v; + gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt; + } else { + gamma2 = gfactor2[type[i]] * tsqrt; + } + + franprev[i][0] = gamma2*random->gaussian(); + franprev[i][1] = gamma2*random->gaussian(); + franprev[i][2] = gamma2*random->gaussian(); + wildcard[i][0] = v[i][0]; + wildcard[i][1] = v[i][1]; + wildcard[i][2] = v[i][2]; + } + } +} + +/* ---------------------------------------------------------------------- + allow for both per-type and per-atom mass +------------------------------------------------------------------------- */ + +void FixLangevin::post_integrate() +{ + double dtfm; + double dt = update->dt; + double dtf = 0.5 * dt * force->ftm2v; + + // update v of atoms in group + + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + double *rmass = atom->rmass; + double *mass = atom->mass; + int *type = atom->type; + int *mask = atom->mask; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + if (rmass) { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + dtfm = dtf / rmass[i]; + x[i][0] += -dt * v[i][0]; + x[i][1] += -dt * v[i][1]; + x[i][2] += -dt * v[i][2]; + v[i][0] = gjffac * (wildcard[i][0] + dtfm * franprev[i][0] + dtfm * f[i][0]); + v[i][1] = gjffac * (wildcard[i][1] + dtfm * franprev[i][1] + dtfm * f[i][1]); + v[i][2] = gjffac * (wildcard[i][2] + dtfm * franprev[i][2] + dtfm * f[i][2]); + x[i][0] += gjffac * dt * v[i][0]; + x[i][1] += gjffac * dt * v[i][1]; + x[i][2] += gjffac * dt * v[i][2]; + } + + } else { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + dtfm = dtf / mass[type[i]]; + x[i][0] += -dt * v[i][0]; + x[i][1] += -dt * v[i][1]; + x[i][2] += -dt * v[i][2]; + v[i][0] = gjffac * (wildcard[i][0] + dtfm * franprev[i][0] + dtfm * f[i][0]); + v[i][1] = gjffac * (wildcard[i][1] + dtfm * franprev[i][1] + dtfm * f[i][1]); + v[i][2] = gjffac * (wildcard[i][2] + dtfm * franprev[i][2] + dtfm * f[i][2]); + x[i][0] += gjffac * dt * v[i][0]; + x[i][1] += gjffac * dt * v[i][1]; + x[i][2] += gjffac * dt * v[i][2]; + } + } } /* ---------------------------------------------------------------------- */ @@ -477,9 +592,8 @@ void FixLangevin::post_force_templated() // sum random force over all atoms in group // subtract sum/count from each atom in group - double fdrag[3],fran[3],fsum[3],fsumall[3]; + double fdrag[3],fran[3],fsum[3],fsumall[3], rantemp[3]; bigint count; - double fswap; double boltz = force->boltz; double dt = update->dt; @@ -513,7 +627,7 @@ void FixLangevin::post_force_templated() if (Tp_TSTYLEATOM) tsqrt = sqrt(tforce[i]); if (Tp_RMASS) { gamma1 = -rmass[i] / t_period / ftm2v; - gamma2 = sqrt(rmass[i]) * sqrt(24.0*boltz/t_period/dt/mvv2e) / ftm2v; + gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v; gamma1 *= 1.0/ratio[type[i]]; gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt; } else { @@ -521,9 +635,9 @@ void FixLangevin::post_force_templated() gamma2 = gfactor2[type[i]] * tsqrt; } - fran[0] = gamma2*(random->uniform()-0.5); - fran[1] = gamma2*(random->uniform()-0.5); - fran[2] = gamma2*(random->uniform()-0.5); + fran[0] = gamma2*random->gaussian(); + fran[1] = gamma2*random->gaussian(); + fran[2] = gamma2*random->gaussian(); if (Tp_BIAS) { temperature->remove_bias(i,v[i]); @@ -541,25 +655,20 @@ void FixLangevin::post_force_templated() } if (Tp_GJF) { - fswap = 0.5*(fran[0]+franprev[i][0]); - franprev[i][0] = fran[0]; - fran[0] = fswap; - fswap = 0.5*(fran[1]+franprev[i][1]); - franprev[i][1] = fran[1]; - fran[1] = fswap; - fswap = 0.5*(fran[2]+franprev[i][2]); - franprev[i][2] = fran[2]; - fran[2] = fswap; + wildcard[i][0] = f[i][0]; + wildcard[i][1] = f[i][1]; + wildcard[i][2] = f[i][2]; - fdrag[0] *= gjffac; - fdrag[1] *= gjffac; - fdrag[2] *= gjffac; - fran[0] *= gjffac; - fran[1] *= gjffac; - fran[2] *= gjffac; - f[i][0] *= gjffac; - f[i][1] *= gjffac; - f[i][2] *= gjffac; + rantemp[0] = fran[0]; + rantemp[1] = fran[1]; + rantemp[2] = fran[2]; + fran[0] = franprev[i][0]; + fran[1] = franprev[i][1]; + fran[2] = franprev[i][2]; + + fdrag[0] *= -2*t_period*(2*gjffac-1/gjffac-1)/dt; + fdrag[1] *= -2*t_period*(2*gjffac-1/gjffac-1)/dt; + fdrag[2] *= -2*t_period*(2*gjffac-1/gjffac-1)/dt; } f[i][0] += fdrag[0] + fran[0]; @@ -567,6 +676,11 @@ void FixLangevin::post_force_templated() f[i][2] += fdrag[2] + fran[2]; if (Tp_TALLY) { + if (Tp_GJF){ + fdrag[0] = gamma1*gjffac*v[i][0]; + fdrag[1] = gamma1*gjffac*v[i][1]; + fdrag[2] = gamma1*gjffac*v[i][2]; + } flangevin[i][0] = fdrag[0] + fran[0]; flangevin[i][1] = fdrag[1] + fran[1]; flangevin[i][2] = fdrag[2] + fran[2]; @@ -577,6 +691,19 @@ void FixLangevin::post_force_templated() fsum[1] += fran[1]; fsum[2] += fran[2]; } + + if (Tp_GJF) + { + franprev[i][0] = rantemp[0]; + franprev[i][1] = rantemp[1]; + franprev[i][2] = rantemp[2]; + + if (hsflag){ + lv[i][0] = v[i][0]; + lv[i][1] = v[i][1]; + lv[i][2] = v[i][2]; + } + } } } @@ -641,9 +768,9 @@ void FixLangevin::compute_target() input->variable->compute_atom(tvar,igroup,tforce,1,0); for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) - if (tforce[i] < 0.0) - error->one(FLERR, - "Fix langevin variable returned negative temperature"); + if (tforce[i] < 0.0) + error->one(FLERR, + "Fix langevin variable returned negative temperature"); } modify->addstep_compute(update->ntimestep + 1); } @@ -756,20 +883,41 @@ void FixLangevin::angmom_thermostat() void FixLangevin::end_of_step() { - if (!tallyflag) return; + if (!tallyflag && !gjfflag) return; double **v = atom->v; + double **f = atom->f; int *mask = atom->mask; int nlocal = atom->nlocal; energy_onestep = 0.0; - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit) - energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] + - flangevin[i][2]*v[i][2]; - - energy += energy_onestep*update->dt; + if (mask[i] & groupbit) { + if (gjfflag){ + f[i][0] = wildcard[i][0]; + f[i][1] = wildcard[i][1]; + f[i][2] = wildcard[i][2]; + wildcard[i][0] = v[i][0]; + wildcard[i][1] = v[i][1]; + wildcard[i][2] = v[i][2]; + if (hsflag){ + v[i][0] = lv[i][0]; + v[i][1] = lv[i][1]; + v[i][2] = lv[i][2]; + } + } + if (tallyflag && hsflag){ + energy_onestep += gjffac*(flangevin[i][0] * lv[i][0] + + flangevin[i][1] * lv[i][1] + flangevin[i][2] * lv[i][2]); + } + else if (tallyflag){ + energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] + + flangevin[i][2] * v[i][2]; + } + } + if (tallyflag) { + energy += energy_onestep * update->dt; + } } /* ---------------------------------------------------------------------- */ @@ -869,7 +1017,8 @@ void *FixLangevin::extract(const char *str, int &dim) double FixLangevin::memory_usage() { double bytes = 0.0; - if (gjfflag) bytes += atom->nmax*3 * sizeof(double); + if (gjfflag) bytes += atom->nmax*3*2 * sizeof(double); + if (gjfflag) if (hsflag) bytes += atom->nmax*3 * sizeof(double); if (tallyflag) bytes += atom->nmax*3 * sizeof(double); if (tforce) bytes += atom->nmax * sizeof(double); return bytes; @@ -882,6 +1031,8 @@ double FixLangevin::memory_usage() void FixLangevin::grow_arrays(int nmax) { memory->grow(franprev,nmax,3,"fix_langevin:franprev"); + memory->grow(wildcard,nmax,3,"fix_langevin:wildcard"); + if (hsflag) memory->grow(lv,nmax,3,"fix_langevin:lv"); } /* ---------------------------------------------------------------------- @@ -890,8 +1041,17 @@ void FixLangevin::grow_arrays(int nmax) void FixLangevin::copy_arrays(int i, int j, int /*delflag*/) { - for (int m = 0; m < nvalues; m++) - franprev[j][m] = franprev[i][m]; + franprev[j][0] = franprev[i][0]; + franprev[j][1] = franprev[i][1]; + franprev[j][2] = franprev[i][2]; + wildcard[j][0] = wildcard[i][0]; + wildcard[j][1] = wildcard[i][1]; + wildcard[j][2] = wildcard[i][2]; + if (hsflag) { + lv[j][0] = lv[i][0]; + lv[j][1] = lv[i][1]; + lv[j][2] = lv[i][2]; + } } /* ---------------------------------------------------------------------- @@ -900,8 +1060,19 @@ void FixLangevin::copy_arrays(int i, int j, int /*delflag*/) int FixLangevin::pack_exchange(int i, double *buf) { - for (int m = 0; m < nvalues; m++) buf[m] = franprev[i][m]; - return nvalues; + int n = 0; + buf[n++] = franprev[i][0]; + buf[n++] = franprev[i][1]; + buf[n++] = franprev[i][2]; + buf[n++] = wildcard[i][0]; + buf[n++] = wildcard[i][1]; + buf[n++] = wildcard[i][2]; + if (hsflag){ + buf[n++] = lv[i][0]; + buf[n++] = lv[i][1]; + buf[n++] = lv[i][2]; + } + return n; } /* ---------------------------------------------------------------------- @@ -910,6 +1081,17 @@ int FixLangevin::pack_exchange(int i, double *buf) int FixLangevin::unpack_exchange(int nlocal, double *buf) { - for (int m = 0; m < nvalues; m++) franprev[nlocal][m] = buf[m]; - return nvalues; + int n = 0; + franprev[nlocal][0] = buf[n++]; + franprev[nlocal][1] = buf[n++]; + franprev[nlocal][2] = buf[n++]; + wildcard[nlocal][0] = buf[n++]; + wildcard[nlocal][1] = buf[n++]; + wildcard[nlocal][2] = buf[n++]; + if (hsflag){ + lv[nlocal][0] = buf[n++]; + lv[nlocal][1] = buf[n++]; + lv[nlocal][2] = buf[n++]; + } + return n; } diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 4b5570ac2e..461d4e5140 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -31,6 +31,8 @@ class FixLangevin : public Fix { int setmask(); void init(); void setup(int); + //virtual void initial_integrate(int); + virtual void post_integrate(); virtual void post_force(int); void post_force_respa(int, int, int); virtual void end_of_step(); @@ -46,7 +48,7 @@ class FixLangevin : public Fix { int unpack_exchange(int, double *); protected: - int gjfflag,oflag,tallyflag,zeroflag,tbiasflag; + int gjfflag,oflag,tallyflag,zeroflag,tbiasflag,hsflag; int flangevin_allocated; double ascale; double t_start,t_stop,t_period,t_target; @@ -63,6 +65,9 @@ class FixLangevin : public Fix { double **flangevin; double *tforce; double **franprev; + double **lv; //lucas velocity or half-step velocity + double **wildcard; + int nvalues; char *id_temp; From e38072f365d40a915328b9656b0a27d5ac1ef4ed Mon Sep 17 00:00:00 2001 From: casievers Date: Fri, 19 Jul 2019 13:51:36 -0700 Subject: [PATCH 08/48] added lammps python example --- examples/python/gjf_python/argon.lmp | 886 +++++++++++++++++++++ examples/python/gjf_python/ff-argon.lmp | 20 + examples/python/gjf_python/gjf.py | 180 +++++ examples/python/gjf_python/lammps_tools.py | 78 ++ 4 files changed, 1164 insertions(+) create mode 100644 examples/python/gjf_python/argon.lmp create mode 100644 examples/python/gjf_python/ff-argon.lmp create mode 100644 examples/python/gjf_python/gjf.py create mode 100644 examples/python/gjf_python/lammps_tools.py diff --git a/examples/python/gjf_python/argon.lmp b/examples/python/gjf_python/argon.lmp new file mode 100644 index 0000000000..00214b4c54 --- /dev/null +++ b/examples/python/gjf_python/argon.lmp @@ -0,0 +1,886 @@ +LAMMPS description + + 864 atoms + 0 bonds + 0 angles + 0 dihedrals + 0 impropers + + 1 atom types + 0 bond types + 0 angle types + 0 dihedral types + 0 improper types + + + 0.0000000 32.146000 xlo xhi + 0.0000000 32.146000 ylo yhi + 0.0000000 32.146000 zlo zhi + + Atoms + + 1 1 1 0.0000000 0.0000000 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+############################# +#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# + +variable Ar equal 1 + +############# +#Atom Masses# +############# + +mass ${Ar} 39.903 + +########################### +#Pair Potentials - Tersoff# +########################### + +pair_style lj/cubic +pair_coeff * * 0.0102701 3.42 + diff --git a/examples/python/gjf_python/gjf.py b/examples/python/gjf_python/gjf.py new file mode 100644 index 0000000000..37fc28bb79 --- /dev/null +++ b/examples/python/gjf_python/gjf.py @@ -0,0 +1,180 @@ +"""Made by Charlie Sievers Ph.D. Candidate, UC Davis, Donadio Lab 2019""" + +from mpi4py import MPI +from lammps import lammps +import lammps_tools as lt +import numpy as np + +comm = MPI.COMM_WORLD +rank = comm.Get_rank() + +""" LAMMPS VARIABLES """ + +# new file or restart +run_no = 0 + +# data files +infile = "argon.lmp" +restart_file = "final_restart.{}".format(run_no) +ff_file = "ff-argon.lmp" +outfile = "output.dat" + +# write final_restart +write_final_restart = False + +# random numbers +seed0 = 2357 +seed1 = 26588 +seed2 = 10669 + +# MD Parameters +# number of steps +nsteps = 50000 +# timestep +# dt = 0.001 +# starting simulation temp +temp_start = 10 +# final simulation temp +temp_final = 10 +# relaxation time +trel = 1 +# trajectory frequency +ntraj = 0 + +# Ensemble 0 = GJF u, 1 = GJF v, 2 = Nose-Hoover, 3 = Langevin, 4 = BDP (Currently all NVT) +ensemble = 0 + +# Output Parameters +nthermo = 200 +nout = int(nsteps / nthermo) # Important + +# output to screen and log file? +lammps_output = False +# Lammps Thermo +thermo = False + +python_output = True + +# Write output to file? +write_output = False + +if write_output is True: + data = open("{}".format(outfile), "w") + +if python_output is True: + if rank == 0: + print("dt, temp, ke, fke, pe, fpe") + +for j in range(20): + + # timestep + dt = 0.005*(j+1) + + if lammps_output is True: + lmp = lammps() + else: + lmp = lammps(cmdargs=["-screen", "none", "-log", "none"]) + + lmp.command("atom_style full") + lmp.command("units metal") + lmp.command("processors * * *") + lmp.command("neighbor 1 bin") + lmp.command("boundary p p p") + + if run_no is 0: + lmp.command("read_data {}".format(infile)) + else: + lmp.command("read_restart final_restart".format(run_no-1)) + + if thermo is True: + lmp.command("thermo_style custom time temp pe ke press vol cpu") + lmp.command("thermo {}".format(nthermo)) + lmp.command("thermo_modify flush yes") + + lmp.file("{}".format(ff_file)) + lmp.command("timestep {}".format(dt)) + + # get_per_atom_compute example with dim of two and within a group + # lmp.command("region rand block 5 20 5 20 5 20") + # lmp.command("group rand region rand") + # lmp.command("compute x rand property/atom x y") + # test = get_per_atom_compute(comm, lmp, "x", 2, group="rand") + + lmp.command("compute ke all ke/atom") + + lmp.command("compute pe all pe") + + if ntraj != 0: + lmp.command("dump 1 all dcd {} trajectory.dcd".format(ntraj)) + lmp.command("dump_modify 1 unwrap yes") + + if run_no == 0: + lmp.command("velocity all create {} {} mom yes dist gaussian".format(temp_start, seed0)) + lmp.command("fix nve all nve") + + if ensemble == 0: + # gjf u + lmp.command("fix lang all langevin {} {} {} {} gjf yes halfstep yes".format( + temp_start, temp_final, trel, seed1)) + elif ensemble == 1: + # gjf v + lmp.command("fix lang all langevin {} {} {} {} gjf yes".format( + temp_start, temp_final, trel, seed1)) + elif ensemble == 2: + # NH + lmp.command("fix nvt all nvt temp {} {} {}".format( + temp_start, temp_final, trel)) + elif ensemble == 3: + # lang + lmp.command("fix lang all langevin {} {} {} {} tally yes zero yes".format( + temp_start, temp_final, trel, seed1)) + elif ensemble == 4: + # BDP + lmp.command("fix stoch all temp/csvr {} {} {} {}".format( + temp_start, temp_final, trel, seed1)) + + natoms = lmp.extract_global("natoms", 0) + nlocal = lmp.extract_global("nlocal", 0) + ke_sum = lt.get_per_atom_compute(comm, lmp, "ke") + ke_2 = ke_sum**2 + pe_sum = 0 + pe_2 = 0 + temp_sum = 0 + + for i in range(nout): + nlocal = lmp.extract_global("nlocal", 0) + lmp.command("run {} pre no post no".format(nthermo)) + temp = lmp.extract_compute("thermo_temp", 0, 0) + ke = lt.get_per_atom_compute(comm, lmp, "ke") + pe = lmp.extract_compute("pe", 0, 0) + ke_sum += ke + ke_2 += ke**2 + pe_sum += pe + pe_2 += pe**2 + temp_sum += temp + + if python_output is True: + if rank == 0: + print("Time: {:.6f}, Temp: {:.6f}, KE: {:.6f}, PE: {:.6f}".format( + i*nthermo*dt, temp, ke.sum(), pe)) + + if write_final_restart is True: + lmp.command("write_restart {}".format(restart_file)) + + if rank == 0: + ke = ke_sum.sum() / (nout + 1) + fke = (np.sqrt((ke_2 - ke_sum ** 2 / (nout + 1)) / (nout + 1))).sum() + pe = pe_sum / nout + fpe = np.sqrt((pe_2 - pe_sum ** 2 / nout) / nout) + temp = temp_sum / nout + + if python_output is True: + print(dt, temp, ke, fke, pe, fpe) + + if write_output is True: + data.write("{:.6f} {:.6f} {:.6f} {:.6f} {:.6f} {:.6f}\n".format( + dt, temp, ke, fke, pe, fpe)) + data.flush() + +if write_output is True: + data.close() diff --git a/examples/python/gjf_python/lammps_tools.py b/examples/python/gjf_python/lammps_tools.py new file mode 100644 index 0000000000..f9f25eaa28 --- /dev/null +++ b/examples/python/gjf_python/lammps_tools.py @@ -0,0 +1,78 @@ +"""Made by Charlie Sievers Ph.D. Candidate, UC Davis, Donadio Lab 2019""" + +from mpi4py import MPI +import numpy as np +import ctypes as ctypes + +""" USEFULL LAMMPS FUNCTION """ + + +def get_nlocal(lmp): + + nlocal = lmp.extract_global("nlocal", 0) + + return nlocal + + +def get_aid(lmp, group=None): + + if group is None: + c_aid = lmp.extract_atom("id", 0) + ptr = ctypes.cast(c_aid, ctypes.POINTER(ctypes.c_int32 * get_nlocal(lmp))) + aid = np.frombuffer(ptr.contents, dtype=np.int32) + else: + try: + c_aid = lmp.extract_variable("aid", group, 1) + ptr = ctypes.cast(c_aid, ctypes.POINTER(ctypes.c_double * get_nlocal(lmp))) + aid = np.frombuffer(ptr.contents, dtype=np.double) + except ValueError: + lmp.command("variable aid atom id") + aid = get_aid(lmp, group) + + return aid + + +def get_per_atom_compute(comm, lmp, name, dim=1, dtype="double", group=None): + laid = get_aid(lmp, group) + nlocal = get_nlocal(lmp) + ngroup = comm.allgather(laid) + type = dim + if dim > 1: + type = 2 + for array in ngroup: + try: + aid = np.concatenate((aid, array)) + except UnboundLocalError: + aid = array + if dtype == "double": + mem_type = ctypes.c_double + elif dtype == "integer": + mem_type = ctypes.c_int + elif dtype == "bigint": + mem_type = ctypes.c_int32 + else: + print("{} not implemented".format(dtype)) + return + + tmp = lmp.extract_compute(name, 1, type) + if type == 1: + ptr = ctypes.cast(tmp, ctypes.POINTER(mem_type * nlocal)) + else: + ptr = ctypes.cast(tmp[0], ctypes.POINTER(mem_type * nlocal * dim)) + lcompute = comm.allgather(np.frombuffer(ptr.contents).reshape((-1, dim))) + for array in lcompute: + try: + compute = np.concatenate((compute, array)) + except UnboundLocalError: + compute = array + + aid = np.expand_dims(aid, axis=1) + + compute = np.concatenate((aid, compute), axis=-1) + compute = compute[compute[..., 0] != 0] + compute = compute[compute[..., 0].argsort()][..., 1:] + + if dim == 1: + compute = np.squeeze(compute, axis=-1) + + return compute \ No newline at end of file From e0454ce5809dac84d953d4ea1349546d6ce6c9c4 Mon Sep 17 00:00:00 2001 From: casievers Date: Fri, 19 Jul 2019 17:21:01 -0700 Subject: [PATCH 09/48] updated gjf in fix_langevin --- src/fix_langevin.cpp | 39 +++++++++++---------------------------- src/fix_langevin.h | 2 +- 2 files changed, 12 insertions(+), 29 deletions(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 0db60c14cf..e530a4615d 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -174,11 +174,11 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : // no need to set peratom_flag, b/c data is for internal use only if (gjfflag) { - int mem = 6*atom->nmax*sizeof(double); - if (hsflag) mem += 3*atom->nmax*sizeof(double); - - comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0); - comm->maxexchange_fix += MAX(1000, mem); + //int mem = 6*atom->nmax*sizeof(double); + //if (hsflag) mem += 3*atom->nmax*sizeof(double); +// + //comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0); + //comm->maxexchange_fix += MAX(1000, mem); nvalues = 3; grow_arrays(atom->nmax); @@ -230,7 +230,6 @@ FixLangevin::~FixLangevin() int FixLangevin::setmask() { int mask = 0; - //if (gjfflag) mask |= INITIAL_INTEGRATE; if (gjfflag) mask |= POST_INTEGRATE; mask |= POST_FORCE; mask |= POST_FORCE_RESPA; @@ -319,35 +318,19 @@ void FixLangevin::setup(int vflag) post_force_respa(vflag,nlevels_respa-1,0); ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1); } - if (gjfflag && hsflag) { + if (gjfflag) { - double dt = update->dt; // update v of atoms in group - - double **v = atom->v; - double *rmass = atom->rmass; - int *type = atom->type; + double ** v = atom->v; + double **f = atom->f; int nlocal = atom->nlocal; if (igroup == atom->firstgroup) nlocal = atom->nfirst; - double boltz = force->boltz; - double mvv2e = force->mvv2e; - double ftm2v = force->ftm2v; - - double gamma2; - for (int i = 0; i < nlocal; i++) { - if (rmass) { - gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v; - gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt; - } else { - gamma2 = gfactor2[type[i]] * tsqrt; - } - - franprev[i][0] = gamma2*random->gaussian(); - franprev[i][1] = gamma2*random->gaussian(); - franprev[i][2] = gamma2*random->gaussian(); + f[i][0] = wildcard[i][0]; + f[i][1] = wildcard[i][1]; + f[i][2] = wildcard[i][2]; wildcard[i][0] = v[i][0]; wildcard[i][1] = v[i][1]; wildcard[i][2] = v[i][2]; diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 461d4e5140..888734de04 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -65,7 +65,7 @@ class FixLangevin : public Fix { double **flangevin; double *tforce; double **franprev; - double **lv; //lucas velocity or half-step velocity + double **lv; //2GJ velocity or half-step velocity double **wildcard; int nvalues; From f4da63287042207967a76897717eb3712925ff32 Mon Sep 17 00:00:00 2001 From: casievers Date: Mon, 22 Jul 2019 13:48:02 -0700 Subject: [PATCH 10/48] recent change to gjf tally (not working) --- examples/gjf/out.argon | 249 ---------------------------------- examples/gjf/trajectory.0.dcd | Bin 439092 -> 0 bytes src/fix_langevin.cpp | 7 +- 3 files changed, 6 insertions(+), 250 deletions(-) delete mode 100644 examples/gjf/out.argon delete mode 100644 examples/gjf/trajectory.0.dcd diff --git a/examples/gjf/out.argon b/examples/gjf/out.argon deleted file mode 100644 index 8dda569157..0000000000 --- a/examples/gjf/out.argon +++ /dev/null @@ -1,249 +0,0 @@ -LAMMPS (1 Feb 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -Reading data file ... - orthogonal box = (0 0 0) to (32.146 32.146 32.146) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 864 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -Setting up the ensembles -WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) -WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) -WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) -WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) -Doing Molecular dynamics -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.94072 - ghost atom cutoff = 6.94072 - binsize = 3.47036, bins = 10 10 10 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cubic, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Setting up Verlet run ... - Unit style : metal - Current step : 0 - Time step : 0.12 -Per MPI rank memory allocation (min/avg/max) = 6.847 | 6.847 | 6.847 Mbytes -Time Temp PotEng TotEng Press Volume CPU - 0 10 -56.207655 -55.09214 33.340921 33218.561 0 - 24 10.156356 -55.092888 -53.959932 339.40964 33218.561 0.082175482 - 48 9.6121006 -55.07262 -54.000376 344.56765 33218.561 0.19529325 - 72 9.8187467 -55.16687 -54.071574 318.85979 33218.561 0.29643488 - 96 9.5421385 -55.151229 -54.086789 322.8842 33218.561 0.38801357 - 120 10.295035 -55.12919 -53.980763 332.00171 33218.561 0.47607262 - 144 10.331608 -55.09907 -53.946563 339.28896 33218.561 0.57389224 - 168 10.154698 -55.058246 -53.925475 349.03253 33218.561 0.65481471 - 192 9.858198 -55.127583 -54.027886 330.09298 33218.561 0.74437734 - 216 9.6658918 -55.10812 -54.029875 334.28383 33218.561 0.8278495 - 240 9.6801591 -55.102386 -54.02255 336.27242 33218.561 0.91167379 - 264 10.685658 -55.046238 -53.854237 355.0448 33218.561 1.0023789 - 288 10.387727 -55.08427 -53.925504 343.87247 33218.561 1.0960371 - 312 10.231132 -55.120428 -53.97913 333.22463 33218.561 1.2382998 - 336 10.20896 -55.075142 -53.936317 344.88438 33218.561 1.3420489 - 360 9.7876538 -55.165008 -54.07318 319.14962 33218.561 1.42782 - 384 9.9872551 -55.13881 -54.024717 327.82471 33218.561 1.5417666 - 408 9.5362734 -55.063733 -53.999947 346.50545 33218.561 1.6328366 - 432 10.262638 -55.126608 -53.981796 332.16342 33218.561 1.7242996 - 456 9.9228239 -55.122119 -54.015214 332.26261 33218.561 1.8124888 - 480 9.7026324 -55.17057 -54.088227 317.84818 33218.561 1.900233 - 504 10.028762 -55.082465 -53.963741 343.04257 33218.561 1.989605 - 528 9.8227851 -55.121222 -54.025476 332.42857 33218.561 2.0708802 - 552 10.208672 -55.100242 -53.961449 338.68109 33218.561 2.1527217 - 576 10.180849 -55.124065 -53.988376 331.29516 33218.561 2.238126 - 600 9.6467252 -55.119533 -54.043427 332.43109 33218.561 2.323443 - 624 10.041885 -55.173802 -54.053614 318.48579 33218.561 2.4046151 - 648 10.151597 -55.111725 -53.979299 334.66227 33218.561 2.4902161 - 672 9.7719111 -55.060111 -53.970039 348.55249 33218.561 2.5800372 - 696 10.476688 -55.088109 -53.919419 342.94922 33218.561 2.6731395 - 720 10.517805 -55.113604 -53.940327 335.47342 33218.561 2.760651 - 744 10.006466 -55.045085 -53.928848 353.53813 33218.561 2.8537894 - 768 10.201492 -55.081598 -53.943606 343.3206 33218.561 2.9404115 - 792 10.117738 -55.077806 -53.949157 345.31093 33218.561 3.030765 - 816 10.362288 -55.11635 -53.960421 333.9045 33218.561 3.1177356 - 840 10.204164 -55.097619 -53.959329 338.82717 33218.561 3.2091886 - 864 10.147722 -55.101372 -53.969378 338.19682 33218.561 3.3003742 - 888 9.9265037 -55.111394 -54.004077 334.08116 33218.561 3.395341 - 912 10.206403 -55.132181 -53.993642 328.89904 33218.561 3.4882881 - 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33218.561 5.0918646 - 1296 9.8776072 -55.064085 -53.962223 347.15648 33218.561 5.2291209 - 1320 10.38161 -55.118366 -53.960282 335.17767 33218.561 5.3570446 - 1344 9.9528146 -55.141937 -54.031685 326.27117 33218.561 5.4584705 - 1368 9.8024326 -55.117808 -54.024332 332.99835 33218.561 5.5557818 - 1392 10.35447 -55.110235 -53.955179 336.80412 33218.561 5.6467392 - 1416 10.199061 -55.105641 -53.96792 337.36785 33218.561 5.7476527 - 1440 9.6868779 -55.087316 -54.00673 340.9166 33218.561 5.8432207 - 1464 10.093238 -55.049436 -53.92352 352.27563 33218.561 5.9471521 - 1488 9.7578808 -55.123935 -54.035429 329.93926 33218.561 6.0495014 - 1512 10.099979 -55.205426 -54.078758 309.26166 33218.561 6.1612976 - 1536 10.172944 -55.087106 -53.952299 342.93395 33218.561 6.2506202 - 1560 10.51771 -55.107635 -53.934369 340.1967 33218.561 6.3379856 - 1584 10.044994 -55.101362 -53.980828 339.03163 33218.561 6.4362567 - 1608 9.624758 -55.146246 -54.07259 324.32486 33218.561 6.5385845 - 1632 9.9135215 -55.097278 -53.99141 338.69162 33218.561 6.6452786 - 1656 9.863681 -55.070523 -53.970214 345.84608 33218.561 6.7518212 - 1680 10.138513 -55.127065 -53.996099 330.40757 33218.561 6.8775188 - 1704 10.382237 -55.070572 -53.912417 347.074 33218.561 7.0126448 - 1728 10.72487 -55.081147 -53.884771 345.83623 33218.561 7.1384216 - 1752 9.829431 -55.131041 -54.034553 328.57652 33218.561 7.2616419 - 1776 9.9135662 -55.100556 -53.994682 336.52238 33218.561 7.4193201 - 1800 10.41873 -55.097116 -53.934891 340.24798 33218.561 7.5570544 - 1824 10.151782 -55.03231 -53.899864 357.3654 33218.561 7.6872905 - 1848 10.42307 -55.043808 -53.881099 355.71677 33218.561 7.7933885 - 1872 10.276862 -55.085016 -53.938616 344.46273 33218.561 7.8887472 - 1896 9.7681373 -55.146507 -54.056857 324.84323 33218.561 7.9977923 - 1920 9.6624824 -55.103214 -54.025349 336.06397 33218.561 8.090235 - 1944 10.153504 -55.049175 -53.916536 352.36339 33218.561 8.1923703 - 1968 10.191954 -55.098741 -53.961813 338.8667 33218.561 8.3320906 - 1992 9.92167 -55.117079 -54.010302 332.96497 33218.561 8.4774437 - 2016 9.5737281 -55.091141 -54.023178 339.41837 33218.561 8.6149527 - 2040 10.600908 -55.092717 -53.91017 342.71852 33218.561 8.7639523 - 2064 9.9214513 -55.099904 -53.993151 337.46799 33218.561 8.898087 - 2088 9.9256258 -55.082224 -53.975005 342.85042 33218.561 9.0130784 - 2112 10.345379 -55.112923 -53.95888 335.81471 33218.561 9.1422766 - 2136 9.8876649 -55.079254 -53.97627 343.05764 33218.561 9.2885707 - 2160 10.04492 -55.074876 -53.95435 344.82419 33218.561 9.3876103 - 2184 10.028705 -55.063961 -53.945244 347.70549 33218.561 9.500967 - 2208 10.412572 -55.136316 -53.974778 329.8188 33218.561 9.5900362 - 2232 10.404205 -55.09913 -53.938525 339.77542 33218.561 9.7048353 - 2256 9.5694135 -55.139021 -54.071538 326.37473 33218.561 9.8045958 - 2280 10.244745 -55.134529 -53.991713 329.19392 33218.561 9.8968908 - 2304 9.9129922 -55.116192 -54.010382 333.14326 33218.561 9.9818651 - 2328 10.167027 -55.08241 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z=Qfet-$WC(I7N!jB0Dth=8qC`m&xS&tfI+#21LrY-)%6kg+D(1O5dn18|$B$aEhML zPxL}Q*hSysjRagP&qCwlCcKywCGY9WdvMAZ6IJAJBgujCd2<>RCy&nAqEYY$JpUts zPM0iP{l$c3+DNIk+ZKDmeKF0FT%dVMW zlB1lH>WkD93Cxt`bIa$g7yIqPnRo2;m3hs)?{n^v=lyQN(LbZ*G(Cgvdwkj3oQOT- z?0&R0K|4KG_8M%+j_~^LOhCJJ~esvegDX&-uX1kbwLHe6I4C zul+butnS(%uFxMotrF3b?{9;P^j#X`Wbj+wuUKE`cpYk!v!2nCwZ;e0;>PjZa{LAq z%}>Pkt64bw$%wS%XsK&qi~5QFP~Ru#+lKkS_UN_Hhpy~+j!juGe{94vn^^hT(iUc~{or#V5g)r}ntimestep != update->beginstep){ fdrag[0] = gamma1*gjffac*v[i][0]; fdrag[1] = gamma1*gjffac*v[i][1]; fdrag[2] = gamma1*gjffac*v[i][2]; } + else if (Tp_GJF && update->ntimestep == update->beginstep){ + fdrag[0] = 0.0; + fdrag[1] = 0.0; + fdrag[2] = 0.0; + } flangevin[i][0] = fdrag[0] + fran[0]; flangevin[i][1] = fdrag[1] + fran[1]; flangevin[i][2] = fdrag[2] + fran[2]; From 3ae8d5ea702eae92d1645608b2e75abcb119fcc6 Mon Sep 17 00:00:00 2001 From: casievers Date: Tue, 23 Jul 2019 18:41:31 -0700 Subject: [PATCH 11/48] debugging gjf tally --- src/fix_langevin.cpp | 26 +++++++++++++------------- 1 file changed, 13 insertions(+), 13 deletions(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 3aa8a8e6ff..33f5c3d2d9 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -660,9 +660,12 @@ void FixLangevin::post_force_templated() if (Tp_TALLY) { if (Tp_GJF && update->ntimestep != update->beginstep){ - fdrag[0] = gamma1*gjffac*v[i][0]; - fdrag[1] = gamma1*gjffac*v[i][1]; - fdrag[2] = gamma1*gjffac*v[i][2]; + fdrag[0] = gamma1*gjffac*gjffac*v[i][0]; + fdrag[1] = gamma1*gjffac*gjffac*v[i][1]; + fdrag[2] = gamma1*gjffac*gjffac*v[i][2]; + fran[0] *= gjffac; + fran[1] *= gjffac; + fran[2] *= gjffac; } else if (Tp_GJF && update->ntimestep == update->beginstep){ fdrag[0] = 0.0; @@ -894,14 +897,8 @@ void FixLangevin::end_of_step() v[i][2] = lv[i][2]; } } - if (tallyflag && hsflag){ - energy_onestep += gjffac*(flangevin[i][0] * lv[i][0] + - flangevin[i][1] * lv[i][1] + flangevin[i][2] * lv[i][2]); - } - else if (tallyflag){ - energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] + - flangevin[i][2] * v[i][2]; - } + energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] + + flangevin[i][2] * v[i][2]; } if (tallyflag) { energy += energy_onestep * update->dt; @@ -977,8 +974,11 @@ double FixLangevin::compute_scalar() } // convert midstep energy back to previous fullstep energy - - double energy_me = energy - 0.5*energy_onestep*update->dt; + double energy_me; + if (gjfflag) + energy_me = energy - energy_onestep*update->dt; + else + energy_me = energy - 0.5*energy_onestep*update->dt; double energy_all; MPI_Allreduce(&energy_me,&energy_all,1,MPI_DOUBLE,MPI_SUM,world); From b97e856bf29d87059a8236230ff5591af2748838 Mon Sep 17 00:00:00 2001 From: casievers Date: Wed, 24 Jul 2019 16:05:25 -0700 Subject: [PATCH 12/48] Tally works and example readmes addes --- examples/gjf/README.md | 13 +++++++++++++ examples/python/gjf_python/README.md | 18 ++++++++++++++++++ src/fix_langevin.cpp | 5 ----- 3 files changed, 31 insertions(+), 5 deletions(-) create mode 100644 examples/gjf/README.md create mode 100644 examples/python/gjf_python/README.md diff --git a/examples/gjf/README.md b/examples/gjf/README.md new file mode 100644 index 0000000000..e285ab8510 --- /dev/null +++ b/examples/gjf/README.md @@ -0,0 +1,13 @@ +# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE W/ PYTHON + +## GJF-2GJ THERMOSTAT + +This directory contains the ingredients to run an NVT simulation using the GJF-2GJ thermostat. + +Example: +``` +NP=4 #number of processors +mpirun -np $NP lmp_mpi -in.argon -out.argon +``` + +## Required LAMMPS packages: MOLECULE package diff --git a/examples/python/gjf_python/README.md b/examples/python/gjf_python/README.md new file mode 100644 index 0000000000..707289f02d --- /dev/null +++ b/examples/python/gjf_python/README.md @@ -0,0 +1,18 @@ +# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE W/ PYTHON + +## GJF-2GJ THERMOSTAT + +This directory contains a python script to run NVT simulations using the GJF-2GJ thermostat. +The script will vary the timestep and write thermodynamic output to screen. +This script has True/False options to change how you would like to dump/write your output. + +Example: +``` +NP=4 #number of processors +mpirun -np $NP python gjf.py +``` + +## Required LAMMPS packages: MOLECULE package +## LAMMPS COMPILE MODE: SHLIB +## LAMMPS OPTIONAL INSTALL: make install-python +## Required Python packages: mpi4py diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 33f5c3d2d9..bfd170262e 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -174,11 +174,6 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : // no need to set peratom_flag, b/c data is for internal use only if (gjfflag) { - //int mem = 6*atom->nmax*sizeof(double); - //if (hsflag) mem += 3*atom->nmax*sizeof(double); -// - //comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0); - //comm->maxexchange_fix += MAX(1000, mem); nvalues = 3; grow_arrays(atom->nmax); From 13f4fe186be64b10ed387f716dcf6cfb91a904c7 Mon Sep 17 00:00:00 2001 From: casievers Date: Wed, 24 Jul 2019 16:30:02 -0700 Subject: [PATCH 13/48] Updated examples/gjf/README.md --- examples/gjf/README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/gjf/README.md b/examples/gjf/README.md index e285ab8510..79ef4cd2e1 100644 --- a/examples/gjf/README.md +++ b/examples/gjf/README.md @@ -1,4 +1,4 @@ -# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE W/ PYTHON +# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE ## GJF-2GJ THERMOSTAT From 14d38596050af99f9b3bbeef49bf229b18031b41 Mon Sep 17 00:00:00 2001 From: casievers Date: Wed, 24 Jul 2019 20:08:00 -0700 Subject: [PATCH 14/48] Added GJF-2GJ authors --- src/fix_langevin.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index bfd170262e..ea0929a236 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -14,6 +14,8 @@ /* ---------------------------------------------------------------------- Contributing authors: Carolyn Phillips (U Mich), reservoir energy tally Aidan Thompson (SNL) GJF formulation + Charles Sievers (UC Davis) GJF-2GJ Implementation + Niels Gronbech-Jensen (UC Davis) GJF-2GJ Formulation ------------------------------------------------------------------------- */ #include From cc96ea1ded97f45f394bc9abec28b5e649a3368b Mon Sep 17 00:00:00 2001 From: casievers Date: Thu, 25 Jul 2019 15:23:01 -0700 Subject: [PATCH 15/48] added respa compatability, and simplified examples --- .gitignore | 3 + examples/gjf/README.md | 2 +- examples/gjf/in.argon | 162 -------------------------------------- examples/gjf/in.gjf.vfull | 23 ++++++ examples/gjf/in.gjf.vhalf | 23 ++++++ 5 files changed, 50 insertions(+), 163 deletions(-) delete mode 100644 examples/gjf/in.argon create mode 100644 examples/gjf/in.gjf.vfull create mode 100644 examples/gjf/in.gjf.vhalf diff --git a/.gitignore b/.gitignore index f9dda49da6..3e4ebcda98 100644 --- a/.gitignore +++ b/.gitignore @@ -43,3 +43,6 @@ Thumbs.db /Makefile /cmake_install.cmake /lmp + +#python example +/example/python/gjf_python diff --git a/examples/gjf/README.md b/examples/gjf/README.md index 79ef4cd2e1..e6886cb2dd 100644 --- a/examples/gjf/README.md +++ b/examples/gjf/README.md @@ -7,7 +7,7 @@ This directory contains the ingredients to run an NVT simulation using the GJF-2 Example: ``` NP=4 #number of processors -mpirun -np $NP lmp_mpi -in.argon -out.argon +mpirun -np $NP lmp_mpi -in.gjf.vhalf ``` ## Required LAMMPS packages: MOLECULE package diff --git a/examples/gjf/in.argon b/examples/gjf/in.argon deleted file mode 100644 index 271882c665..0000000000 --- a/examples/gjf/in.argon +++ /dev/null @@ -1,162 +0,0 @@ -###############################mm -# Atom style - charge/vdw/bonded# -################################# -atom_style full - -############################################## -#Units Metal : eV - ps - angstrom - bar# -# Real : kcal/mol - fs - angstrom - atm# -############################################## -units metal - -############ -#Run number# -############ -variable run_no equal 0 # is it a restart? -variable res_no equal ${run_no}-1 # restart file number - -####################################### -#Random Seeds and Domain Decomposition# -####################################### -variable iseed0 equal 2357 -variable iseed1 equal 26488 -variable iseed2 equal 10669 -processors * * * - -########### -#Data File# -########### -variable inpfile string argon.lmp -variable resfile string final_restart.${res_no} -variable ff_file string ff-argon.lmp - -########## -#Run Type# -########## -variable minimise equal 0 #Energy Minimization -variable md equal 1 #Plain MD - -############################### -#Molecular Dynamics Parameters# -############################### -variable run_no equal 0 # is it a restart? - -variable ens equal 9 # ensemble (0=nve, 1=nvt, 2=npt, 3=ber, 4=lang, 5=stoc, 6=vres, 7=stoch, 8=gjf) -variable ts equal 0.120 # simulation timestep (time units) -variable nequil equal 0 # number of equilibration steps -variable nsteps equal 200000 # number of MD steps -#variable nsteps equal 20 # number of MD steps - -variable temp_s equal 10 # starting temperature -variable temp_f equal 10 # final simulation temperature -variable trel equal 1 # thermostat relaxation time -variable tscale equal 1 # thermostat relaxation freq - vel rescaling only -variable deltat equal 1 # maximum temperature change - vel rescaling only - -variable npttype string iso # type of NPT (iso, aniso, tri, z...) -variable pres equal 1.01325 # pressure (NPT runs only) -variable prel equal 1.0 # barostat relaxation time - -neighbor 1 bin - -################### -#Output Parameters# -################### -variable ntraj equal 1000 # trajectory output frequency - all system -variable ntraj_s equal -100 # trajectory output frequency - solute only -variable nthermo equal 200 # thermodynamic data output frequency - -################################ -#Energy Minimization Parameters# -################################ -variable mtraj equal 1 # trajectory output frequency - all system -variable etol equal 1e-5 # % change in energy -variable ftol equal 1e-5 # max force threshold (force units) -variable maxiter equal 10000 # max # of iterations - -######################## -#3D Periodic Simulation# -######################## -boundary p p p - -############################# -#Reading the input structure# -############################# -if "${run_no} == 0" then "read_data ${inpfile}" else "read_restart ${resfile}" - -############# -#Force Field# -############# -include ${ff_file} - -###################### -#Thermodynamic Output# -###################### -variable str_basic string 'step time pe temp press' - -#MD ensemble (0=nve, 1=nvt, 2=npt, 3=ber, 4=lang, 5=stoc, 6=vres) -variable str_ens string ' ' -if "${ens} == 0" then "variable str_ens string 'etotal'" -if "${ens} == 2" then "variable str_ens string 'vol pxx pyy pzz cella cellb cellc cellakpha cellbeta cellgamma'" - -#Variable for a gulp friend output -if "${ens} >= 0" then "thermo_style custom time temp pe etotal press vol cpu" & - "thermo ${nthermo}" & - "thermo_modify flush yes" - -##################### -#Energy Minimization# -##################### -if "${minimise} <= 0 || ${run_no} > 0" then "jump SELF end_minimise" - print "Doing CG minimisation" - dump mdcd all dcd ${mtraj} min.dcd - dump_modify mdcd unwrap yes - min_style cg - min_modify line quadratic - minimize ${etol} ${ftol} ${maxiter} ${maxiter} - reset_timestep 0 - undump mdcd -label end_minimise - -################ -#Timestep in ps# -################ -timestep ${ts} - -############## -#Restart file# -############## -restart 100000 restart.1 restart.2 - -################### -#Trajectory output# -################### -#dump xyz all atom 1000 silicon.lammpstrj - -if "${ntraj} > 0" then & - "dump 1 all dcd ${ntraj} trajectory.${run_no}.dcd" & - "dump_modify 1 unwrap yes" - -fix mom all momentum 1 linear 1 1 1 - -############################################################### -#Ensembles (0=nve,1=nvt, 2=npt, 3=ber, 4=lang, 5=stoc, 6=vres)# -############################################################### -if "${md} > 0" then 'print "Setting up the ensembles"' & - 'if "${run_no} == 0" then "velocity all create ${temp_s} ${iseed0} mom yes dist gaussian"' & - 'if "${ens} == 0" then "fix nve all nve"' & - 'if "${ens} == 1" then "fix nvt all nvt temp ${temp_s} ${temp_f} ${trel} tchain 5"' & - 'if "${ens} == 2" then "fix npt all npt temp ${temp_s} ${temp_f} ${trel} ${npttype} ${pres} ${pres} ${prel} tchain 5 pchain 5 mtk yes"' & - 'if "${ens} == 3" then "fix nve all nve" "fix ber all temp/berendsen ${temp_s} ${temp_f} ${trel}"' & - 'if "${ens} == 4" then "fix nve all nve" "fix lang all langevin ${temp_s} ${temp_f} ${trel} ${iseed1} tally yes zero yes"' & - 'if "${ens} == 5" then "fix nve all nve" "fix stoch all temp/csvr ${temp_s} ${temp_f} ${trel} ${iseed1}"' & - 'if "${ens} == 6" then "fix nve all nve" "fix stoch all temp/csld ${temp_s} ${temp_f} ${trel} ${iseed1}"' & - 'if "${ens} == 7" then "fix nve all nve" "fix vres all temp/rescale ${tscale} ${temp_s} ${temp_f} ${tmin} ${tmax}"' & - 'if "${ens} == 8" then "fix nve all nve" "fix lang all langevin ${temp_s} ${temp_f} ${trel} ${iseed1} gjf yes"' & - 'if "${ens} == 9" then "fix nve all nve" "fix lang all langevin ${temp_s} ${temp_f} ${trel} ${iseed1} gjf yes halfstep yes"' - -if "${md} > 0" then "print 'Doing Molecular dynamics'" & - "run ${nsteps}" & - "write_restart final_restart.${run_no}" - - diff --git a/examples/gjf/in.gjf.vfull b/examples/gjf/in.gjf.vfull new file mode 100644 index 0000000000..19420e22ca --- /dev/null +++ b/examples/gjf/in.gjf.vfull @@ -0,0 +1,23 @@ +# GJF-2GJ thermostat + +units metal +atom_style full + +boundary p p p +read_data argon.lmp + +include ff-argon.lmp + +velocity all create 10 2357 mom yes dist gaussian + +neighbor 1 bin + +timestep 0.1 + +fix nve all nve +fix lang all langevin 10 10 1 26488 gjf vfull + +thermo 200 +run 50000 + + diff --git a/examples/gjf/in.gjf.vhalf b/examples/gjf/in.gjf.vhalf new file mode 100644 index 0000000000..74e2089595 --- /dev/null +++ b/examples/gjf/in.gjf.vhalf @@ -0,0 +1,23 @@ +# GJF-2GJ thermostat + +units metal +atom_style full + +boundary p p p +read_data argon.lmp + +include ff-argon.lmp + +velocity all create 10 2357 mom yes dist gaussian + +neighbor 1 bin + +timestep 0.1 + +fix nve all nve +fix lang all langevin 10 10 1 26488 gjf vhalf + +thermo 200 +run 50000 + + From 55a7200246e5f3253d3f964e086a2cee8ba24048 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Wed, 7 Aug 2019 12:13:49 -0700 Subject: [PATCH 16/48] updates to src/fix_langevin.cpp --- src/fix_langevin.cpp | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 723f4be2e4..ea0929a236 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -18,10 +18,11 @@ Niels Gronbech-Jensen (UC Davis) GJF-2GJ Formulation ------------------------------------------------------------------------- */ -#include "fix_langevin.h" #include #include #include +#include +#include "fix_langevin.h" #include "math_extra.h" #include "atom.h" #include "atom_vec_ellipsoid.h" @@ -29,6 +30,8 @@ #include "update.h" #include "modify.h" #include "compute.h" +#include "domain.h" +#include "region.h" #include "respa.h" #include "comm.h" #include "input.h" From ef3f382f61f436540fe6fc980f6fd40b876c793a Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Wed, 7 Aug 2019 17:27:35 -0700 Subject: [PATCH 17/48] fixed tbias --- examples/python/gjf_python/README.md | 18 - examples/python/gjf_python/argon.lmp | 886 --------------------- examples/python/gjf_python/ff-argon.lmp | 20 - examples/python/gjf_python/gjf.py | 180 ----- examples/python/gjf_python/lammps_tools.py | 78 -- src/fix_langevin.cpp | 142 +++- src/fix_langevin.h | 1 + 7 files changed, 117 insertions(+), 1208 deletions(-) delete mode 100644 examples/python/gjf_python/README.md delete mode 100644 examples/python/gjf_python/argon.lmp delete mode 100644 examples/python/gjf_python/ff-argon.lmp delete mode 100644 examples/python/gjf_python/gjf.py delete mode 100644 examples/python/gjf_python/lammps_tools.py diff --git a/examples/python/gjf_python/README.md b/examples/python/gjf_python/README.md deleted file mode 100644 index 707289f02d..0000000000 --- a/examples/python/gjf_python/README.md +++ /dev/null @@ -1,18 +0,0 @@ -# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE W/ PYTHON - -## GJF-2GJ THERMOSTAT - -This directory contains a python script to run NVT simulations using the GJF-2GJ thermostat. -The script will vary the timestep and write thermodynamic output to screen. -This script has True/False options to change how you would like to dump/write your output. - -Example: -``` -NP=4 #number of processors -mpirun -np $NP python gjf.py -``` - -## Required LAMMPS packages: MOLECULE package -## LAMMPS COMPILE MODE: SHLIB -## LAMMPS OPTIONAL INSTALL: make install-python -## Required Python packages: mpi4py diff --git a/examples/python/gjf_python/argon.lmp b/examples/python/gjf_python/argon.lmp deleted file mode 100644 index 00214b4c54..0000000000 --- a/examples/python/gjf_python/argon.lmp +++ /dev/null @@ -1,886 +0,0 @@ -LAMMPS description - - 864 atoms - 0 bonds - 0 angles - 0 dihedrals - 0 impropers - - 1 atom types - 0 bond types - 0 angle types - 0 dihedral types - 0 improper types - - - 0.0000000 32.146000 xlo xhi - 0.0000000 32.146000 ylo yhi - 0.0000000 32.146000 zlo zhi - - Atoms - - 1 1 1 0.0000000 0.0000000 2.6790000 2.6790000 - 2 2 1 0.0000000 0.0000000 2.6790000 8.0360000 - 3 3 1 0.0000000 0.0000000 2.6790000 13.3940000 - 4 4 1 0.0000000 0.0000000 2.6790000 18.7520000 - 5 5 1 0.0000000 0.0000000 2.6790000 24.1090000 - 6 6 1 0.0000000 0.0000000 2.6790000 29.4670000 - 7 7 1 0.0000000 0.0000000 8.0360000 2.6790000 - 8 8 1 0.0000000 0.0000000 8.0360000 8.0360000 - 9 9 1 0.0000000 0.0000000 8.0360000 13.3940000 - 10 10 1 0.0000000 0.0000000 8.0360000 18.7520000 - 11 11 1 0.0000000 0.0000000 8.0360000 24.1090000 - 12 12 1 0.0000000 0.0000000 8.0360000 29.4670000 - 13 13 1 0.0000000 0.0000000 13.3940000 2.6790000 - 14 14 1 0.0000000 0.0000000 13.3940000 8.0360000 - 15 15 1 0.0000000 0.0000000 13.3940000 13.3940000 - 16 16 1 0.0000000 0.0000000 13.3940000 18.7520000 - 17 17 1 0.0000000 0.0000000 13.3940000 24.1090000 - 18 18 1 0.0000000 0.0000000 13.3940000 29.4670000 - 19 19 1 0.0000000 0.0000000 18.7520000 2.6790000 - 20 20 1 0.0000000 0.0000000 18.7520000 8.0360000 - 21 21 1 0.0000000 0.0000000 18.7520000 13.3940000 - 22 22 1 0.0000000 0.0000000 18.7520000 18.7520000 - 23 23 1 0.0000000 0.0000000 18.7520000 24.1090000 - 24 24 1 0.0000000 0.0000000 18.7520000 29.4670000 - 25 25 1 0.0000000 0.0000000 24.1090000 2.6790000 - 26 26 1 0.0000000 0.0000000 24.1090000 8.0360000 - 27 27 1 0.0000000 0.0000000 24.1090000 13.3940000 - 28 28 1 0.0000000 0.0000000 24.1090000 18.7520000 - 29 29 1 0.0000000 0.0000000 24.1090000 24.1090000 - 30 30 1 0.0000000 0.0000000 24.1090000 29.4670000 - 31 31 1 0.0000000 0.0000000 29.4670000 2.6790000 - 32 32 1 0.0000000 0.0000000 29.4670000 8.0360000 - 33 33 1 0.0000000 0.0000000 29.4670000 13.3940000 - 34 34 1 0.0000000 0.0000000 29.4670000 18.7520000 - 35 35 1 0.0000000 0.0000000 29.4670000 24.1090000 - 36 36 1 0.0000000 0.0000000 29.4670000 29.4670000 - 37 37 1 0.0000000 5.3580000 2.6790000 2.6790000 - 38 38 1 0.0000000 5.3580000 2.6790000 8.0360000 - 39 39 1 0.0000000 5.3580000 2.6790000 13.3940000 - 40 40 1 0.0000000 5.3580000 2.6790000 18.7520000 - 41 41 1 0.0000000 5.3580000 2.6790000 24.1090000 - 42 42 1 0.0000000 5.3580000 2.6790000 29.4670000 - 43 43 1 0.0000000 5.3580000 8.0360000 2.6790000 - 44 44 1 0.0000000 5.3580000 8.0360000 8.0360000 - 45 45 1 0.0000000 5.3580000 8.0360000 13.3940000 - 46 46 1 0.0000000 5.3580000 8.0360000 18.7520000 - 47 47 1 0.0000000 5.3580000 8.0360000 24.1090000 - 48 48 1 0.0000000 5.3580000 8.0360000 29.4670000 - 49 49 1 0.0000000 5.3580000 13.3940000 2.6790000 - 50 50 1 0.0000000 5.3580000 13.3940000 8.0360000 - 51 51 1 0.0000000 5.3580000 13.3940000 13.3940000 - 52 52 1 0.0000000 5.3580000 13.3940000 18.7520000 - 53 53 1 0.0000000 5.3580000 13.3940000 24.1090000 - 54 54 1 0.0000000 5.3580000 13.3940000 29.4670000 - 55 55 1 0.0000000 5.3580000 18.7520000 2.6790000 - 56 56 1 0.0000000 5.3580000 18.7520000 8.0360000 - 57 57 1 0.0000000 5.3580000 18.7520000 13.3940000 - 58 58 1 0.0000000 5.3580000 18.7520000 18.7520000 - 59 59 1 0.0000000 5.3580000 18.7520000 24.1090000 - 60 60 1 0.0000000 5.3580000 18.7520000 29.4670000 - 61 61 1 0.0000000 5.3580000 24.1090000 2.6790000 - 62 62 1 0.0000000 5.3580000 24.1090000 8.0360000 - 63 63 1 0.0000000 5.3580000 24.1090000 13.3940000 - 64 64 1 0.0000000 5.3580000 24.1090000 18.7520000 - 65 65 1 0.0000000 5.3580000 24.1090000 24.1090000 - 66 66 1 0.0000000 5.3580000 24.1090000 29.4670000 - 67 67 1 0.0000000 5.3580000 29.4670000 2.6790000 - 68 68 1 0.0000000 5.3580000 29.4670000 8.0360000 - 69 69 1 0.0000000 5.3580000 29.4670000 13.3940000 - 70 70 1 0.0000000 5.3580000 29.4670000 18.7520000 - 71 71 1 0.0000000 5.3580000 29.4670000 24.1090000 - 72 72 1 0.0000000 5.3580000 29.4670000 29.4670000 - 73 73 1 0.0000000 10.7150000 2.6790000 2.6790000 - 74 74 1 0.0000000 10.7150000 2.6790000 8.0360000 - 75 75 1 0.0000000 10.7150000 2.6790000 13.3940000 - 76 76 1 0.0000000 10.7150000 2.6790000 18.7520000 - 77 77 1 0.0000000 10.7150000 2.6790000 24.1090000 - 78 78 1 0.0000000 10.7150000 2.6790000 29.4670000 - 79 79 1 0.0000000 10.7150000 8.0360000 2.6790000 - 80 80 1 0.0000000 10.7150000 8.0360000 8.0360000 - 81 81 1 0.0000000 10.7150000 8.0360000 13.3940000 - 82 82 1 0.0000000 10.7150000 8.0360000 18.7520000 - 83 83 1 0.0000000 10.7150000 8.0360000 24.1090000 - 84 84 1 0.0000000 10.7150000 8.0360000 29.4670000 - 85 85 1 0.0000000 10.7150000 13.3940000 2.6790000 - 86 86 1 0.0000000 10.7150000 13.3940000 8.0360000 - 87 87 1 0.0000000 10.7150000 13.3940000 13.3940000 - 88 88 1 0.0000000 10.7150000 13.3940000 18.7520000 - 89 89 1 0.0000000 10.7150000 13.3940000 24.1090000 - 90 90 1 0.0000000 10.7150000 13.3940000 29.4670000 - 91 91 1 0.0000000 10.7150000 18.7520000 2.6790000 - 92 92 1 0.0000000 10.7150000 18.7520000 8.0360000 - 93 93 1 0.0000000 10.7150000 18.7520000 13.3940000 - 94 94 1 0.0000000 10.7150000 18.7520000 18.7520000 - 95 95 1 0.0000000 10.7150000 18.7520000 24.1090000 - 96 96 1 0.0000000 10.7150000 18.7520000 29.4670000 - 97 97 1 0.0000000 10.7150000 24.1090000 2.6790000 - 98 98 1 0.0000000 10.7150000 24.1090000 8.0360000 - 99 99 1 0.0000000 10.7150000 24.1090000 13.3940000 - 100 100 1 0.0000000 10.7150000 24.1090000 18.7520000 - 101 101 1 0.0000000 10.7150000 24.1090000 24.1090000 - 102 102 1 0.0000000 10.7150000 24.1090000 29.4670000 - 103 103 1 0.0000000 10.7150000 29.4670000 2.6790000 - 104 104 1 0.0000000 10.7150000 29.4670000 8.0360000 - 105 105 1 0.0000000 10.7150000 29.4670000 13.3940000 - 106 106 1 0.0000000 10.7150000 29.4670000 18.7520000 - 107 107 1 0.0000000 10.7150000 29.4670000 24.1090000 - 108 108 1 0.0000000 10.7150000 29.4670000 29.4670000 - 109 109 1 0.0000000 16.0730000 2.6790000 2.6790000 - 110 110 1 0.0000000 16.0730000 2.6790000 8.0360000 - 111 111 1 0.0000000 16.0730000 2.6790000 13.3940000 - 112 112 1 0.0000000 16.0730000 2.6790000 18.7520000 - 113 113 1 0.0000000 16.0730000 2.6790000 24.1090000 - 114 114 1 0.0000000 16.0730000 2.6790000 29.4670000 - 115 115 1 0.0000000 16.0730000 8.0360000 2.6790000 - 116 116 1 0.0000000 16.0730000 8.0360000 8.0360000 - 117 117 1 0.0000000 16.0730000 8.0360000 13.3940000 - 118 118 1 0.0000000 16.0730000 8.0360000 18.7520000 - 119 119 1 0.0000000 16.0730000 8.0360000 24.1090000 - 120 120 1 0.0000000 16.0730000 8.0360000 29.4670000 - 121 121 1 0.0000000 16.0730000 13.3940000 2.6790000 - 122 122 1 0.0000000 16.0730000 13.3940000 8.0360000 - 123 123 1 0.0000000 16.0730000 13.3940000 13.3940000 - 124 124 1 0.0000000 16.0730000 13.3940000 18.7520000 - 125 125 1 0.0000000 16.0730000 13.3940000 24.1090000 - 126 126 1 0.0000000 16.0730000 13.3940000 29.4670000 - 127 127 1 0.0000000 16.0730000 18.7520000 2.6790000 - 128 128 1 0.0000000 16.0730000 18.7520000 8.0360000 - 129 129 1 0.0000000 16.0730000 18.7520000 13.3940000 - 130 130 1 0.0000000 16.0730000 18.7520000 18.7520000 - 131 131 1 0.0000000 16.0730000 18.7520000 24.1090000 - 132 132 1 0.0000000 16.0730000 18.7520000 29.4670000 - 133 133 1 0.0000000 16.0730000 24.1090000 2.6790000 - 134 134 1 0.0000000 16.0730000 24.1090000 8.0360000 - 135 135 1 0.0000000 16.0730000 24.1090000 13.3940000 - 136 136 1 0.0000000 16.0730000 24.1090000 18.7520000 - 137 137 1 0.0000000 16.0730000 24.1090000 24.1090000 - 138 138 1 0.0000000 16.0730000 24.1090000 29.4670000 - 139 139 1 0.0000000 16.0730000 29.4670000 2.6790000 - 140 140 1 0.0000000 16.0730000 29.4670000 8.0360000 - 141 141 1 0.0000000 16.0730000 29.4670000 13.3940000 - 142 142 1 0.0000000 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859 859 1 0.0000000 26.7880000 32.1460000 5.3580000 - 860 860 1 0.0000000 26.7880000 32.1460000 10.7150000 - 861 861 1 0.0000000 26.7880000 32.1460000 16.0730000 - 862 862 1 0.0000000 26.7880000 32.1460000 21.4310000 - 863 863 1 0.0000000 26.7880000 32.1460000 26.7880000 - 864 864 1 0.0000000 26.7880000 32.1460000 32.1460000 - diff --git a/examples/python/gjf_python/ff-argon.lmp b/examples/python/gjf_python/ff-argon.lmp deleted file mode 100644 index b6f7bc931a..0000000000 --- a/examples/python/gjf_python/ff-argon.lmp +++ /dev/null @@ -1,20 +0,0 @@ -############################# -#Atoms types - mass - charge# -############################# -#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# - -variable Ar equal 1 - -############# -#Atom Masses# -############# - -mass ${Ar} 39.903 - -########################### -#Pair Potentials - Tersoff# -########################### - -pair_style lj/cubic -pair_coeff * * 0.0102701 3.42 - diff --git a/examples/python/gjf_python/gjf.py b/examples/python/gjf_python/gjf.py deleted file mode 100644 index 37fc28bb79..0000000000 --- a/examples/python/gjf_python/gjf.py +++ /dev/null @@ -1,180 +0,0 @@ -"""Made by Charlie Sievers Ph.D. Candidate, UC Davis, Donadio Lab 2019""" - -from mpi4py import MPI -from lammps import lammps -import lammps_tools as lt -import numpy as np - -comm = MPI.COMM_WORLD -rank = comm.Get_rank() - -""" LAMMPS VARIABLES """ - -# new file or restart -run_no = 0 - -# data files -infile = "argon.lmp" -restart_file = "final_restart.{}".format(run_no) -ff_file = "ff-argon.lmp" -outfile = "output.dat" - -# write final_restart -write_final_restart = False - -# random numbers -seed0 = 2357 -seed1 = 26588 -seed2 = 10669 - -# MD Parameters -# number of steps -nsteps = 50000 -# timestep -# dt = 0.001 -# starting simulation temp -temp_start = 10 -# final simulation temp -temp_final = 10 -# relaxation time -trel = 1 -# trajectory frequency -ntraj = 0 - -# Ensemble 0 = GJF u, 1 = GJF v, 2 = Nose-Hoover, 3 = Langevin, 4 = BDP (Currently all NVT) -ensemble = 0 - -# Output Parameters -nthermo = 200 -nout = int(nsteps / nthermo) # Important - -# output to screen and log file? -lammps_output = False -# Lammps Thermo -thermo = False - -python_output = True - -# Write output to file? -write_output = False - -if write_output is True: - data = open("{}".format(outfile), "w") - -if python_output is True: - if rank == 0: - print("dt, temp, ke, fke, pe, fpe") - -for j in range(20): - - # timestep - dt = 0.005*(j+1) - - if lammps_output is True: - lmp = lammps() - else: - lmp = lammps(cmdargs=["-screen", "none", "-log", "none"]) - - lmp.command("atom_style full") - lmp.command("units metal") - lmp.command("processors * * *") - lmp.command("neighbor 1 bin") - lmp.command("boundary p p p") - - if run_no is 0: - lmp.command("read_data {}".format(infile)) - else: - lmp.command("read_restart final_restart".format(run_no-1)) - - if thermo is True: - lmp.command("thermo_style custom time temp pe ke press vol cpu") - lmp.command("thermo {}".format(nthermo)) - lmp.command("thermo_modify flush yes") - - lmp.file("{}".format(ff_file)) - lmp.command("timestep {}".format(dt)) - - # get_per_atom_compute example with dim of two and within a group - # lmp.command("region rand block 5 20 5 20 5 20") - # lmp.command("group rand region rand") - # lmp.command("compute x rand property/atom x y") - # test = get_per_atom_compute(comm, lmp, "x", 2, group="rand") - - lmp.command("compute ke all ke/atom") - - lmp.command("compute pe all pe") - - if ntraj != 0: - lmp.command("dump 1 all dcd {} trajectory.dcd".format(ntraj)) - lmp.command("dump_modify 1 unwrap yes") - - if run_no == 0: - lmp.command("velocity all create {} {} mom yes dist gaussian".format(temp_start, seed0)) - lmp.command("fix nve all nve") - - if ensemble == 0: - # gjf u - lmp.command("fix lang all langevin {} {} {} {} gjf yes halfstep yes".format( - temp_start, temp_final, trel, seed1)) - elif ensemble == 1: - # gjf v - lmp.command("fix lang all langevin {} {} {} {} gjf yes".format( - temp_start, temp_final, trel, seed1)) - elif ensemble == 2: - # NH - lmp.command("fix nvt all nvt temp {} {} {}".format( - temp_start, temp_final, trel)) - elif ensemble == 3: - # lang - lmp.command("fix lang all langevin {} {} {} {} tally yes zero yes".format( - temp_start, temp_final, trel, seed1)) - elif ensemble == 4: - # BDP - lmp.command("fix stoch all temp/csvr {} {} {} {}".format( - temp_start, temp_final, trel, seed1)) - - natoms = lmp.extract_global("natoms", 0) - nlocal = lmp.extract_global("nlocal", 0) - ke_sum = lt.get_per_atom_compute(comm, lmp, "ke") - ke_2 = ke_sum**2 - pe_sum = 0 - pe_2 = 0 - temp_sum = 0 - - for i in range(nout): - nlocal = lmp.extract_global("nlocal", 0) - lmp.command("run {} pre no post no".format(nthermo)) - temp = lmp.extract_compute("thermo_temp", 0, 0) - ke = lt.get_per_atom_compute(comm, lmp, "ke") - pe = lmp.extract_compute("pe", 0, 0) - ke_sum += ke - ke_2 += ke**2 - pe_sum += pe - pe_2 += pe**2 - temp_sum += temp - - if python_output is True: - if rank == 0: - print("Time: {:.6f}, Temp: {:.6f}, KE: {:.6f}, PE: {:.6f}".format( - i*nthermo*dt, temp, ke.sum(), pe)) - - if write_final_restart is True: - lmp.command("write_restart {}".format(restart_file)) - - if rank == 0: - ke = ke_sum.sum() / (nout + 1) - fke = (np.sqrt((ke_2 - ke_sum ** 2 / (nout + 1)) / (nout + 1))).sum() - pe = pe_sum / nout - fpe = np.sqrt((pe_2 - pe_sum ** 2 / nout) / nout) - temp = temp_sum / nout - - if python_output is True: - print(dt, temp, ke, fke, pe, fpe) - - if write_output is True: - data.write("{:.6f} {:.6f} {:.6f} {:.6f} {:.6f} {:.6f}\n".format( - dt, temp, ke, fke, pe, fpe)) - data.flush() - -if write_output is True: - data.close() diff --git a/examples/python/gjf_python/lammps_tools.py b/examples/python/gjf_python/lammps_tools.py deleted file mode 100644 index f9f25eaa28..0000000000 --- a/examples/python/gjf_python/lammps_tools.py +++ /dev/null @@ -1,78 +0,0 @@ -"""Made by Charlie Sievers Ph.D. Candidate, UC Davis, Donadio Lab 2019""" - -from mpi4py import MPI -import numpy as np -import ctypes as ctypes - -""" USEFULL LAMMPS FUNCTION """ - - -def get_nlocal(lmp): - - nlocal = lmp.extract_global("nlocal", 0) - - return nlocal - - -def get_aid(lmp, group=None): - - if group is None: - c_aid = lmp.extract_atom("id", 0) - ptr = ctypes.cast(c_aid, ctypes.POINTER(ctypes.c_int32 * get_nlocal(lmp))) - aid = np.frombuffer(ptr.contents, dtype=np.int32) - else: - try: - c_aid = lmp.extract_variable("aid", group, 1) - ptr = ctypes.cast(c_aid, ctypes.POINTER(ctypes.c_double * get_nlocal(lmp))) - aid = np.frombuffer(ptr.contents, dtype=np.double) - except ValueError: - lmp.command("variable aid atom id") - aid = get_aid(lmp, group) - - return aid - - -def get_per_atom_compute(comm, lmp, name, dim=1, dtype="double", group=None): - laid = get_aid(lmp, group) - nlocal = get_nlocal(lmp) - ngroup = comm.allgather(laid) - type = dim - if dim > 1: - type = 2 - for array in ngroup: - try: - aid = np.concatenate((aid, array)) - except UnboundLocalError: - aid = array - if dtype == "double": - mem_type = ctypes.c_double - elif dtype == "integer": - mem_type = ctypes.c_int - elif dtype == "bigint": - mem_type = ctypes.c_int32 - else: - print("{} not implemented".format(dtype)) - return - - tmp = lmp.extract_compute(name, 1, type) - if type == 1: - ptr = ctypes.cast(tmp, ctypes.POINTER(mem_type * nlocal)) - else: - ptr = ctypes.cast(tmp[0], ctypes.POINTER(mem_type * nlocal * dim)) - lcompute = comm.allgather(np.frombuffer(ptr.contents).reshape((-1, dim))) - for array in lcompute: - try: - compute = np.concatenate((compute, array)) - except UnboundLocalError: - compute = array - - aid = np.expand_dims(aid, axis=1) - - compute = np.concatenate((aid, compute), axis=-1) - compute = compute[compute[..., 0] != 0] - compute = compute[compute[..., 0].argsort()][..., 1:] - - if dim == 1: - compute = np.squeeze(compute, axis=-1) - - return compute \ No newline at end of file diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index ea0929a236..36671ba6a4 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -18,11 +18,10 @@ Niels Gronbech-Jensen (UC Davis) GJF-2GJ Formulation ------------------------------------------------------------------------- */ +#include "fix_langevin.h" #include #include #include -#include -#include "fix_langevin.h" #include "math_extra.h" #include "atom.h" #include "atom_vec_ellipsoid.h" @@ -30,8 +29,6 @@ #include "update.h" #include "modify.h" #include "compute.h" -#include "domain.h" -#include "region.h" #include "respa.h" #include "comm.h" #include "input.h" @@ -55,7 +52,8 @@ enum{CONSTANT,EQUAL,ATOM}; FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), gjfflag(0), gfactor1(NULL), gfactor2(NULL), ratio(NULL), tstr(NULL), - flangevin(NULL), tforce(NULL), franprev(NULL), id_temp(NULL), random(NULL) + flangevin(NULL), tforce(NULL), franprev(NULL), id_temp(NULL), random(NULL), + lv(NULL), wildcard(NULL), bias(NULL) { if (narg < 7) error->all(FLERR,"Illegal fix langevin command"); @@ -112,7 +110,10 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"gjf") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command"); if (strcmp(arg[iarg+1],"no") == 0) gjfflag = 0; - else if (strcmp(arg[iarg+1],"yes") == 0) gjfflag = 1; + else if (strcmp(arg[iarg+1],"yes") == 0) + error->all(FLERR,"GJF yes keyword is deprecated.\nPlease use vhalf or vfull."); + else if (strcmp(arg[iarg+1],"vfull") == 0) {gjfflag = 1; hsflag = 0;} + else if (strcmp(arg[iarg+1],"vhalf") == 0) {gjfflag = 1; hsflag = 1;} else error->all(FLERR,"Illegal fix langevin command"); iarg += 2; } else if (strcmp(arg[iarg],"omega") == 0) { @@ -141,14 +142,6 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : else if (strcmp(arg[iarg+1],"yes") == 0) zeroflag = 1; else error->all(FLERR,"Illegal fix langevin command"); iarg += 2; - } else if (strcmp(arg[iarg],"halfstep") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command"); - if (gjfflag == 0) error->all(FLERR,"GJF must be set"); - if (tallyflag == 0) error->warning(FLERR,"Careful, tally is untested"); - if (strcmp(arg[iarg+1],"no") == 0) hsflag = 0; - else if (strcmp(arg[iarg+1],"yes") == 0) hsflag = 1; - else error->all(FLERR,"Illegal fix langevin command"); - iarg += 2; } else error->all(FLERR,"Illegal fix langevin command"); } @@ -168,6 +161,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : franprev = NULL; wildcard = NULL; lv = NULL; + bias = NULL; tforce = NULL; maxatom1 = maxatom2 = 0; @@ -218,6 +212,7 @@ FixLangevin::~FixLangevin() memory->destroy(franprev); memory->destroy(wildcard); if (hsflag) memory->destroy(lv); + if (temperature && temperature->tempbias) memory->destroy(bias); atom->delete_callback(id,0); } } @@ -300,6 +295,9 @@ void FixLangevin::init() if (strstr(update->integrate_style,"respa")) nlevels_respa = ((Respa *) update->integrate)->nlevels; + if (strstr(update->integrate_style,"respa")) + error->one(FLERR,"Fix langevin gjf not implemented with respa capabilities"); + if (gjfflag) gjffac = 1.0/sqrt(1.0+update->dt/2.0/t_period); } @@ -331,6 +329,11 @@ void FixLangevin::setup(int vflag) wildcard[i][0] = v[i][0]; wildcard[i][1] = v[i][1]; wildcard[i][2] = v[i][2]; + if (tbiasflag == BIAS) { + bias[i][0] = 0.0; + bias[i][1] = 0.0; + bias[i][2] = 0.0; + } } } } @@ -357,34 +360,95 @@ void FixLangevin::post_integrate() int nlocal = atom->nlocal; if (igroup == atom->firstgroup) nlocal = atom->nfirst; + if (tbiasflag == BIAS) { + double b[3] = {0.0, 0.0, 0.0}; + for (int i = 0; i < nlocal; i++) { + bias[i][0] = v[i][0]; + bias[i][1] = v[i][1]; + bias[i][2] = v[i][2]; + v[i][0] = wildcard[i][0]; + v[i][1] = wildcard[i][1]; + v[i][2] = wildcard[i][2]; + } + temperature->compute_scalar(); + for (int i = 0; i < nlocal; i++) { + temperature->remove_bias(i, v[i]); + wildcard[i][0] = v[i][0]; + wildcard[i][1] = v[i][1]; + wildcard[i][2] = v[i][2]; + if (wildcard[i][0] == 0.0) franprev[i][0] = 0.0; + if (wildcard[i][1] == 0.0) franprev[i][1] = 0.0; + if (wildcard[i][2] == 0.0) franprev[i][2] = 0.0; + temperature->restore_bias(i, v[i]); + b[0] = v[i][0] - wildcard[i][0]; + b[1] = v[i][1] - wildcard[i][1]; + b[2] = v[i][2] - wildcard[i][2]; + v[i][0] = bias[i][0]; + v[i][1] = bias[i][1]; + v[i][2] = bias[i][2]; + bias[i][0] = b[0]; + bias[i][1] = b[1]; + bias[i][2] = b[2]; + } + } if (rmass) { for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { dtfm = dtf / rmass[i]; - x[i][0] += -dt * v[i][0]; - x[i][1] += -dt * v[i][1]; - x[i][2] += -dt * v[i][2]; + x[i][0] -= dt * v[i][0]; + x[i][1] -= dt * v[i][1]; + x[i][2] -= dt * v[i][2]; v[i][0] = gjffac * (wildcard[i][0] + dtfm * franprev[i][0] + dtfm * f[i][0]); v[i][1] = gjffac * (wildcard[i][1] + dtfm * franprev[i][1] + dtfm * f[i][1]); v[i][2] = gjffac * (wildcard[i][2] + dtfm * franprev[i][2] + dtfm * f[i][2]); + if (tbiasflag == BIAS) + for (int j = 0; j < 3; j++) { + if (wildcard[i][j] == 0) { + v[i][j] /= gjffac; + } + v[i][j] += bias[i][j]; + if (wildcard[i][j] == 0){ + v[i][j] /= gjffac; + } + } x[i][0] += gjffac * dt * v[i][0]; x[i][1] += gjffac * dt * v[i][1]; x[i][2] += gjffac * dt * v[i][2]; + if (tbiasflag == BIAS) + for (int j = 0; j < 3; j++) { + if (wildcard[i][j] == 0) + v[i][j] *= gjffac; + } } } else { for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { dtfm = dtf / mass[type[i]]; - x[i][0] += -dt * v[i][0]; - x[i][1] += -dt * v[i][1]; - x[i][2] += -dt * v[i][2]; + x[i][0] -= dt * v[i][0]; + x[i][1] -= dt * v[i][1]; + x[i][2] -= dt * v[i][2]; v[i][0] = gjffac * (wildcard[i][0] + dtfm * franprev[i][0] + dtfm * f[i][0]); v[i][1] = gjffac * (wildcard[i][1] + dtfm * franprev[i][1] + dtfm * f[i][1]); v[i][2] = gjffac * (wildcard[i][2] + dtfm * franprev[i][2] + dtfm * f[i][2]); + if (tbiasflag == BIAS) + for (int j = 0; j < 3; j++) { + if (wildcard[i][j] == 0) { + v[i][j] /= gjffac; + } + v[i][j] += bias[i][j]; + if (wildcard[i][j] == 0){ + v[i][j] /= gjffac; + } + } x[i][0] += gjffac * dt * v[i][0]; x[i][1] += gjffac * dt * v[i][1]; x[i][2] += gjffac * dt * v[i][2]; + if (tbiasflag == BIAS) + for (int j = 0; j < 3; j++) { + if (wildcard[i][j] == 0) + v[i][j] *= gjffac; + } } } } @@ -657,9 +721,17 @@ void FixLangevin::post_force_templated() if (Tp_TALLY) { if (Tp_GJF && update->ntimestep != update->beginstep){ - fdrag[0] = gamma1*gjffac*gjffac*v[i][0]; - fdrag[1] = gamma1*gjffac*gjffac*v[i][1]; - fdrag[2] = gamma1*gjffac*gjffac*v[i][2]; + if (Tp_BIAS) { + temperature->remove_bias(i,v[i]); + fdrag[0] = gamma1*gjffac*gjffac*v[i][0]; + fdrag[1] = gamma1*gjffac*gjffac*v[i][1]; + fdrag[2] = gamma1*gjffac*gjffac*v[i][2]; + temperature->restore_bias(i,v[i]); + } else { + fdrag[0] = gamma1*gjffac*gjffac*v[i][0]; + fdrag[1] = gamma1*gjffac*gjffac*v[i][1]; + fdrag[2] = gamma1*gjffac*gjffac*v[i][2]; + } fran[0] *= gjffac; fran[1] *= gjffac; fran[2] *= gjffac; @@ -894,8 +966,9 @@ void FixLangevin::end_of_step() v[i][2] = lv[i][2]; } } - energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] + - flangevin[i][2] * v[i][2]; + if (tallyflag) + energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] + + flangevin[i][2] * v[i][2]; } if (tallyflag) { energy += energy_onestep * update->dt; @@ -953,7 +1026,7 @@ int FixLangevin::modify_param(int narg, char **arg) double FixLangevin::compute_scalar() { - if (!tallyflag || !flangevin_allocated) return 0.0; + if (!tallyflag && !flangevin_allocated) return 0.0; // capture the very first energy transfer to thermal reservoir @@ -1004,6 +1077,7 @@ double FixLangevin::memory_usage() double bytes = 0.0; if (gjfflag) bytes += atom->nmax*3*2 * sizeof(double); if (gjfflag) if (hsflag) bytes += atom->nmax*3 * sizeof(double); + if (gjfflag && tbiasflag == BIAS) bytes += atom->nmax*3 * sizeof(double); if (tallyflag) bytes += atom->nmax*3 * sizeof(double); if (tforce) bytes += atom->nmax * sizeof(double); return bytes; @@ -1018,6 +1092,7 @@ void FixLangevin::grow_arrays(int nmax) memory->grow(franprev,nmax,3,"fix_langevin:franprev"); memory->grow(wildcard,nmax,3,"fix_langevin:wildcard"); if (hsflag) memory->grow(lv,nmax,3,"fix_langevin:lv"); + if (tbiasflag == BIAS) memory->grow(bias,nmax,3,"fix_langevin:bias"); } /* ---------------------------------------------------------------------- @@ -1037,6 +1112,11 @@ void FixLangevin::copy_arrays(int i, int j, int /*delflag*/) lv[j][1] = lv[i][1]; lv[j][2] = lv[i][2]; } + if (tbiasflag == BIAS){ + bias[j][0] = bias[i][0]; + bias[j][1] = bias[i][1]; + bias[j][2] = bias[i][2]; + } } /* ---------------------------------------------------------------------- @@ -1057,6 +1137,11 @@ int FixLangevin::pack_exchange(int i, double *buf) buf[n++] = lv[i][1]; buf[n++] = lv[i][2]; } + if (tbiasflag == BIAS){ + buf[n++] = bias[i][0]; + buf[n++] = bias[i][1]; + buf[n++] = bias[i][2]; + } return n; } @@ -1078,5 +1163,10 @@ int FixLangevin::unpack_exchange(int nlocal, double *buf) lv[nlocal][1] = buf[n++]; lv[nlocal][2] = buf[n++]; } + if (tbiasflag == BIAS){ + bias[nlocal][0] = buf[n++]; + bias[nlocal][1] = buf[n++]; + bias[nlocal][2] = buf[n++]; + } return n; } diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 888734de04..1f9954153f 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -67,6 +67,7 @@ class FixLangevin : public Fix { double **franprev; double **lv; //2GJ velocity or half-step velocity double **wildcard; + double **bias; int nvalues; From 39050265c279ac662e5921ebb1afaa9ab26faeea Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Sun, 11 Aug 2019 20:23:57 -0700 Subject: [PATCH 18/48] Added gjf zero flag functionality and tbias functionality --- src/fix_langevin.cpp | 160 ++++++++++++++++++++++++++----------------- src/fix_langevin.h | 1 + 2 files changed, 99 insertions(+), 62 deletions(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 36671ba6a4..3dedce1b18 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -239,6 +239,8 @@ void FixLangevin::init() if (ascale && !atom->ellipsoid_flag) error->all(FLERR,"Fix langevin angmom requires atom style ellipsoid"); + if (gjfflag && zeroflag && tallyflag) + error->warning(FLERR,"Fix langevin gjf zero and tally were all set"); // check variable if (tstr) { @@ -315,24 +317,29 @@ void FixLangevin::setup(int vflag) } if (gjfflag) { - // update v of atoms in group double ** v = atom->v; double **f = atom->f; int nlocal = atom->nlocal; if (igroup == atom->firstgroup) nlocal = atom->nfirst; + double b[3] = {0.0,0.0,0.0}; for (int i = 0; i < nlocal; i++) { f[i][0] = wildcard[i][0]; f[i][1] = wildcard[i][1]; f[i][2] = wildcard[i][2]; + b[0] = v[i][0]; + b[1] = v[i][1]; + b[2] = v[i][2]; + if (tbiasflag == BIAS) temperature->remove_bias(i,v[i]); wildcard[i][0] = v[i][0]; wildcard[i][1] = v[i][1]; wildcard[i][2] = v[i][2]; if (tbiasflag == BIAS) { - bias[i][0] = 0.0; - bias[i][1] = 0.0; - bias[i][2] = 0.0; + temperature->restore_bias(i,v[i]); + bias[i][0] = b[0] - wildcard[i][0]; + bias[i][1] = b[1] - wildcard[i][1]; + bias[i][2] = b[2] - wildcard[i][2]; } } } @@ -360,37 +367,17 @@ void FixLangevin::post_integrate() int nlocal = atom->nlocal; if (igroup == atom->firstgroup) nlocal = atom->nfirst; - if (tbiasflag == BIAS) { - double b[3] = {0.0, 0.0, 0.0}; - for (int i = 0; i < nlocal; i++) { - bias[i][0] = v[i][0]; - bias[i][1] = v[i][1]; - bias[i][2] = v[i][2]; - v[i][0] = wildcard[i][0]; - v[i][1] = wildcard[i][1]; - v[i][2] = wildcard[i][2]; - } - temperature->compute_scalar(); - for (int i = 0; i < nlocal; i++) { - temperature->remove_bias(i, v[i]); - wildcard[i][0] = v[i][0]; - wildcard[i][1] = v[i][1]; - wildcard[i][2] = v[i][2]; - if (wildcard[i][0] == 0.0) franprev[i][0] = 0.0; - if (wildcard[i][1] == 0.0) franprev[i][1] = 0.0; - if (wildcard[i][2] == 0.0) franprev[i][2] = 0.0; - temperature->restore_bias(i, v[i]); - b[0] = v[i][0] - wildcard[i][0]; - b[1] = v[i][1] - wildcard[i][1]; - b[2] = v[i][2] - wildcard[i][2]; - v[i][0] = bias[i][0]; - v[i][1] = bias[i][1]; - v[i][2] = bias[i][2]; - bias[i][0] = b[0]; - bias[i][1] = b[1]; - bias[i][2] = b[2]; - } + // zero option + double vsum[3],vsumall[3]; + bigint count; + + if (zeroflag) { + vsum[0] = vsum[1] = vsum[2] = 0.0; + count = group->count(igroup); + if (count == 0) + error->all(FLERR,"Cannot zero Langevin force of 0 atoms"); } + if (rmass) { for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { @@ -404,11 +391,7 @@ void FixLangevin::post_integrate() if (tbiasflag == BIAS) for (int j = 0; j < 3; j++) { if (wildcard[i][j] == 0) { - v[i][j] /= gjffac; - } - v[i][j] += bias[i][j]; - if (wildcard[i][j] == 0){ - v[i][j] /= gjffac; + v[i][j] /= gjffac * gjffac; } } x[i][0] += gjffac * dt * v[i][0]; @@ -418,6 +401,8 @@ void FixLangevin::post_integrate() for (int j = 0; j < 3; j++) { if (wildcard[i][j] == 0) v[i][j] *= gjffac; + v[i][j] += bias[i][j]; + x[i][j] += dt * bias[i][j]; } } @@ -434,11 +419,7 @@ void FixLangevin::post_integrate() if (tbiasflag == BIAS) for (int j = 0; j < 3; j++) { if (wildcard[i][j] == 0) { - v[i][j] /= gjffac; - } - v[i][j] += bias[i][j]; - if (wildcard[i][j] == 0){ - v[i][j] /= gjffac; + v[i][j] /= gjffac*gjffac; } } x[i][0] += gjffac * dt * v[i][0]; @@ -446,11 +427,32 @@ void FixLangevin::post_integrate() x[i][2] += gjffac * dt * v[i][2]; if (tbiasflag == BIAS) for (int j = 0; j < 3; j++) { - if (wildcard[i][j] == 0) - v[i][j] *= gjffac; + if (wildcard[i][j] == 0) + v[i][j] *= gjffac; + v[i][j] += bias[i][j]; + x[i][j] += dt * bias[i][j]; } + if (zeroflag){ + vsum[0] += gjffac * dtfm * franprev[i][0]; + vsum[1] += gjffac * dtfm * franprev[i][1]; + vsum[2] += gjffac * dtfm * franprev[i][2]; + } } } + + if (zeroflag) { + MPI_Allreduce(vsum,vsumall,3,MPI_DOUBLE,MPI_SUM,world); + vsumall[0] /= count; + vsumall[1] /= count; + vsumall[2] /= count; + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + v[i][0] -= vsumall[0]; + v[i][1] -= vsumall[1]; + v[i][2] -= vsumall[2]; + } + } + } } /* ---------------------------------------------------------------------- */ @@ -664,26 +666,34 @@ void FixLangevin::post_force_templated() flangevin_allocated = 1; } - if (Tp_BIAS) temperature->compute_scalar(); + if (Tp_BIAS && !gjfflag) temperature->compute_scalar(); + else if (Tp_BIAS && update->ntimestep == update->beginstep && gjfflag) temperature->compute_scalar(); for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { if (Tp_TSTYLEATOM) tsqrt = sqrt(tforce[i]); if (Tp_RMASS) { gamma1 = -rmass[i] / t_period / ftm2v; - gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v; - gamma1 *= 1.0/ratio[type[i]]; - gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt; + gamma2 = sqrt(rmass[i]) * sqrt(2.0 * boltz / t_period / dt / mvv2e) / ftm2v; + gamma1 *= 1.0 / ratio[type[i]]; + gamma2 *= 1.0 / sqrt(ratio[type[i]]) * tsqrt; } else { gamma1 = gfactor1[type[i]]; gamma2 = gfactor2[type[i]] * tsqrt; } - fran[0] = gamma2*random->gaussian(); - fran[1] = gamma2*random->gaussian(); - fran[2] = gamma2*random->gaussian(); + if (!gjfflag) { + fran[0] = gamma2 * random->uniform(); + fran[1] = gamma2 * random->uniform(); + fran[2] = gamma2 * random->uniform(); + } else { + fran[0] = gamma2 * random->gaussian(); + fran[1] = gamma2 * random->gaussian(); + fran[2] = gamma2 * random->gaussian(); + } if (Tp_BIAS) { + double b[3] = {0.0,0.0,0.0}; temperature->remove_bias(i,v[i]); fdrag[0] = gamma1*v[i][0]; fdrag[1] = gamma1*v[i][1]; @@ -693,9 +703,9 @@ void FixLangevin::post_force_templated() if (v[i][2] == 0.0) fran[2] = 0.0; temperature->restore_bias(i,v[i]); } else { - fdrag[0] = gamma1*v[i][0]; - fdrag[1] = gamma1*v[i][1]; - fdrag[2] = gamma1*v[i][2]; + fdrag[0] = gamma1*v[i][0];// - gjffac*(dtf / mass[type[i]])*gamma1*franprev[i][0]; + fdrag[1] = gamma1*v[i][1];// - gjffac*(dtf / mass[type[i]])*gamma1*franprev[i][1]; + fdrag[2] = gamma1*v[i][2];// - gjffac*(dtf / mass[type[i]])*gamma1*franprev[i][2]; } if (Tp_GJF) { @@ -706,13 +716,14 @@ void FixLangevin::post_force_templated() rantemp[0] = fran[0]; rantemp[1] = fran[1]; rantemp[2] = fran[2]; + fran[0] = franprev[i][0]; fran[1] = franprev[i][1]; fran[2] = franprev[i][2]; - fdrag[0] *= -2*t_period*(2*gjffac-1/gjffac-1)/dt; - fdrag[1] *= -2*t_period*(2*gjffac-1/gjffac-1)/dt; - fdrag[2] *= -2*t_period*(2*gjffac-1/gjffac-1)/dt; + fdrag[0] *= -2*t_period*((2*gjffac)-(1.0/gjffac)-1.0)/dt; + fdrag[1] *= -2*t_period*((2*gjffac)-(1.0/gjffac)-1.0)/dt; + fdrag[2] *= -2*t_period*((2*gjffac)-(1.0/gjffac)-1.0)/dt; } f[i][0] += fdrag[0] + fran[0]; @@ -747,9 +758,16 @@ void FixLangevin::post_force_templated() } if (Tp_ZERO) { - fsum[0] += fran[0]; - fsum[1] += fran[1]; - fsum[2] += fran[2]; + if (!gjfflag){ + fsum[0] += fran[0]; + fsum[1] += fran[1]; + fsum[2] += fran[2]; + } + else { + fsum[0] += franprev[i][0]; + fsum[1] += franprev[i][1]; + fsum[2] += franprev[i][2]; + } } if (Tp_GJF) @@ -762,6 +780,11 @@ void FixLangevin::post_force_templated() lv[i][0] = v[i][0]; lv[i][1] = v[i][1]; lv[i][2] = v[i][2]; + if (tbiasflag == BIAS) { + lv[i][0] += bias[i][0]; + lv[i][1] += bias[i][1]; + lv[i][2] += bias[i][2]; + } } } } @@ -949,17 +972,30 @@ void FixLangevin::end_of_step() double **f = atom->f; int *mask = atom->mask; int nlocal = atom->nlocal; + double b[3] = {0.0,0.0,0.0}; + + if (gjfflag && tbiasflag == BIAS) temperature->compute_scalar(); energy_onestep = 0.0; for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { if (gjfflag){ + b[0] = v[i][0]; + b[1] = v[i][1]; + b[2] = v[i][2]; f[i][0] = wildcard[i][0]; f[i][1] = wildcard[i][1]; f[i][2] = wildcard[i][2]; + if (tbiasflag == BIAS) temperature->remove_bias(i,v[i]); wildcard[i][0] = v[i][0]; wildcard[i][1] = v[i][1]; wildcard[i][2] = v[i][2]; + if (tbiasflag == BIAS) { + bias[i][0] = b[0] - v[i][0]; + bias[i][1] = b[1] - v[i][1]; + bias[i][2] = b[2] - v[i][2]; + temperature->restore_bias(i, v[i]); + } if (hsflag){ v[i][0] = lv[i][0]; v[i][1] = lv[i][1]; diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 1f9954153f..9cd1ecb66a 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -68,6 +68,7 @@ class FixLangevin : public Fix { double **lv; //2GJ velocity or half-step velocity double **wildcard; double **bias; + double cm[3]; int nvalues; From 8078ac38493eb08d56f9c377c905ce7725ca6f00 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Mon, 12 Aug 2019 15:32:13 -0700 Subject: [PATCH 19/48] cleaned up src files --- src/fix_langevin.cpp | 36 ++++++++++++++++++++++-------------- src/fix_langevin.h | 3 +-- 2 files changed, 23 insertions(+), 16 deletions(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 3dedce1b18..c2e56881b7 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -240,7 +240,8 @@ void FixLangevin::init() error->all(FLERR,"Fix langevin angmom requires atom style ellipsoid"); if (gjfflag && zeroflag && tallyflag) - error->warning(FLERR,"Fix langevin gjf zero and tally were all set"); + error->warning(FLERR, + "Fix langevin: gjf, zero, and tally were all set correct energy tallying is not guaranteed"); // check variable if (tstr) { @@ -283,9 +284,14 @@ void FixLangevin::init() if (!atom->rmass) { for (int i = 1; i <= atom->ntypes; i++) { gfactor1[i] = -atom->mass[i] / t_period / force->ftm2v; - gfactor2[i] = sqrt(atom->mass[i]) * - sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) / - force->ftm2v; + if (gjfflag) + gfactor2[i] = sqrt(atom->mass[i]) * + sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) / + force->ftm2v; + else + gfactor2[i] = sqrt(atom->mass[i]) * + sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / + force->ftm2v; gfactor1[i] *= 1.0/ratio[i]; gfactor2[i] *= 1.0/sqrt(ratio[i]); } @@ -674,7 +680,10 @@ void FixLangevin::post_force_templated() if (Tp_TSTYLEATOM) tsqrt = sqrt(tforce[i]); if (Tp_RMASS) { gamma1 = -rmass[i] / t_period / ftm2v; - gamma2 = sqrt(rmass[i]) * sqrt(2.0 * boltz / t_period / dt / mvv2e) / ftm2v; + if (gjfflag) + gamma2 = sqrt(rmass[i]) * sqrt(2.0 * boltz / t_period / dt / mvv2e) / ftm2v; + else + gamma2 = sqrt(rmass[i]) * sqrt(24.0 * boltz / t_period / dt / mvv2e) / ftm2v; gamma1 *= 1.0 / ratio[type[i]]; gamma2 *= 1.0 / sqrt(ratio[type[i]]) * tsqrt; } else { @@ -682,18 +691,17 @@ void FixLangevin::post_force_templated() gamma2 = gfactor2[type[i]] * tsqrt; } - if (!gjfflag) { - fran[0] = gamma2 * random->uniform(); - fran[1] = gamma2 * random->uniform(); - fran[2] = gamma2 * random->uniform(); - } else { + if (gjfflag) { fran[0] = gamma2 * random->gaussian(); fran[1] = gamma2 * random->gaussian(); fran[2] = gamma2 * random->gaussian(); + } else { + fran[0] = gamma2 * random->uniform(); + fran[1] = gamma2 * random->uniform(); + fran[2] = gamma2 * random->uniform(); } if (Tp_BIAS) { - double b[3] = {0.0,0.0,0.0}; temperature->remove_bias(i,v[i]); fdrag[0] = gamma1*v[i][0]; fdrag[1] = gamma1*v[i][1]; @@ -703,9 +711,9 @@ void FixLangevin::post_force_templated() if (v[i][2] == 0.0) fran[2] = 0.0; temperature->restore_bias(i,v[i]); } else { - fdrag[0] = gamma1*v[i][0];// - gjffac*(dtf / mass[type[i]])*gamma1*franprev[i][0]; - fdrag[1] = gamma1*v[i][1];// - gjffac*(dtf / mass[type[i]])*gamma1*franprev[i][1]; - fdrag[2] = gamma1*v[i][2];// - gjffac*(dtf / mass[type[i]])*gamma1*franprev[i][2]; + fdrag[0] = gamma1*v[i][0]; + fdrag[1] = gamma1*v[i][1]; + fdrag[2] = gamma1*v[i][2]; } if (Tp_GJF) { diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 9cd1ecb66a..939b161c35 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -67,8 +67,7 @@ class FixLangevin : public Fix { double **franprev; double **lv; //2GJ velocity or half-step velocity double **wildcard; - double **bias; - double cm[3]; + double **bias; //Bias velocity int nvalues; From f2068ece84baf0cf3b5fa0f28cba819b905ea814 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Tue, 13 Aug 2019 16:06:17 -0700 Subject: [PATCH 20/48] restored regular langevin functionality --- src/fix_langevin.cpp | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index c2e56881b7..d323453cdb 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -680,7 +680,7 @@ void FixLangevin::post_force_templated() if (Tp_TSTYLEATOM) tsqrt = sqrt(tforce[i]); if (Tp_RMASS) { gamma1 = -rmass[i] / t_period / ftm2v; - if (gjfflag) + if (Tp_GJF) gamma2 = sqrt(rmass[i]) * sqrt(2.0 * boltz / t_period / dt / mvv2e) / ftm2v; else gamma2 = sqrt(rmass[i]) * sqrt(24.0 * boltz / t_period / dt / mvv2e) / ftm2v; @@ -691,14 +691,14 @@ void FixLangevin::post_force_templated() gamma2 = gfactor2[type[i]] * tsqrt; } - if (gjfflag) { + if (Tp_GJF) { fran[0] = gamma2 * random->gaussian(); fran[1] = gamma2 * random->gaussian(); fran[2] = gamma2 * random->gaussian(); } else { - fran[0] = gamma2 * random->uniform(); - fran[1] = gamma2 * random->uniform(); - fran[2] = gamma2 * random->uniform(); + fran[0] = gamma2 * (random->uniform()-0.5); + fran[1] = gamma2 * (random->uniform()-0.5); + fran[2] = gamma2 * (random->uniform()-0.5); } if (Tp_BIAS) { @@ -766,7 +766,7 @@ void FixLangevin::post_force_templated() } if (Tp_ZERO) { - if (!gjfflag){ + if (!Tp_GJF){ fsum[0] += fran[0]; fsum[1] += fran[1]; fsum[2] += fran[2]; From 52a51ea470dbd9f844db003af0153e3dad33c493 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Wed, 21 Aug 2019 19:14:08 -0700 Subject: [PATCH 21/48] Simplified GJF formalism --- src/fix_langevin.cpp | 762 ++++++++++++++++++------------------------- src/fix_langevin.h | 135 +++----- 2 files changed, 371 insertions(+), 526 deletions(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index d323453cdb..b8144fc5f3 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -2,20 +2,16 @@ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov - Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. - See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- Contributing authors: Carolyn Phillips (U Mich), reservoir energy tally Aidan Thompson (SNL) GJF formulation - Charles Sievers (UC Davis) GJF-2GJ Implementation - Niels Gronbech-Jensen (UC Davis) GJF-2GJ Formulation ------------------------------------------------------------------------- */ #include "fix_langevin.h" @@ -50,10 +46,9 @@ enum{CONSTANT,EQUAL,ATOM}; /* ---------------------------------------------------------------------- */ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), - gjfflag(0), gfactor1(NULL), gfactor2(NULL), ratio(NULL), tstr(NULL), - flangevin(NULL), tforce(NULL), franprev(NULL), id_temp(NULL), random(NULL), - lv(NULL), wildcard(NULL), bias(NULL) + Fix(lmp, narg, arg), + gjfflag(0), gfactor1(NULL), gfactor2(NULL), ratio(NULL), tstr(NULL), + flangevin(NULL), tforce(NULL), franprev(NULL), id_temp(NULL), random(NULL), lv(NULL) { if (narg < 7) error->all(FLERR,"Illegal fix langevin command"); @@ -98,7 +93,6 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : oflag = 0; tallyflag = 0; zeroflag = 0; - hsflag = 0; int iarg = 7; while (iarg < narg) { @@ -110,10 +104,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"gjf") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command"); if (strcmp(arg[iarg+1],"no") == 0) gjfflag = 0; - else if (strcmp(arg[iarg+1],"yes") == 0) - error->all(FLERR,"GJF yes keyword is deprecated.\nPlease use vhalf or vfull."); - else if (strcmp(arg[iarg+1],"vfull") == 0) {gjfflag = 1; hsflag = 0;} - else if (strcmp(arg[iarg+1],"vhalf") == 0) {gjfflag = 1; hsflag = 1;} + else if (strcmp(arg[iarg+1],"yes") == 0) gjfflag = 1; else error->all(FLERR,"Illegal fix langevin command"); iarg += 2; } else if (strcmp(arg[iarg],"omega") == 0) { @@ -159,9 +150,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : flangevin = NULL; flangevin_allocated = 0; franprev = NULL; - wildcard = NULL; lv = NULL; - bias = NULL; tforce = NULL; maxatom1 = maxatom2 = 0; @@ -170,26 +159,19 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : // no need to set peratom_flag, b/c data is for internal use only if (gjfflag) { - - nvalues = 3; grow_arrays(atom->nmax); atom->add_callback(0); - // initialize franprev to zero + // initialize franprev to zero int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { franprev[i][0] = 0.0; franprev[i][1] = 0.0; franprev[i][2] = 0.0; - wildcard[i][0] = 0.0; - wildcard[i][1] = 0.0; - wildcard[i][2] = 0.0; - if (hsflag) { - lv[i][0] = 0.0; - lv[i][1] = 0.0; - lv[i][2] = 0.0; - } + lv[i][0] = 0.0; + lv[i][1] = 0.0; + lv[i][2] = 0.0; } } @@ -210,9 +192,7 @@ FixLangevin::~FixLangevin() if (gjfflag) { memory->destroy(franprev); - memory->destroy(wildcard); - if (hsflag) memory->destroy(lv); - if (temperature && temperature->tempbias) memory->destroy(bias); + memory->destroy(lv); atom->delete_callback(id,0); } } @@ -222,7 +202,8 @@ FixLangevin::~FixLangevin() int FixLangevin::setmask() { int mask = 0; - if (gjfflag) mask |= POST_INTEGRATE; + if (gjfflag) mask |= INITIAL_INTEGRATE; + if (gjfflag) mask |= INITIAL_INTEGRATE_RESPA; mask |= POST_FORCE; mask |= POST_FORCE_RESPA; mask |= END_OF_STEP; @@ -234,14 +215,26 @@ int FixLangevin::setmask() void FixLangevin::init() { + if (gjfflag){ + if (t_period*2 == update->dt) + error->all(FLERR,"Fix langevin gjf cannot have t_period equal to dt/2 at the start"); + + // warn if any integrate fix comes after this one + int before = 1; + int flag = 0; + for (int i = 0; i < modify->nfix; i++) { + if (strcmp(id,modify->fix[i]->id) == 0) before = 0; + else if ((modify->fmask[i] && strcmp(modify->fix[i]->style,"nve")==0) && before) flag = 1; + } + if (flag && comm->me == 0) + error->all(FLERR,"Fix langevin gjf should come before fix nve"); + } + if (oflag && !atom->sphere_flag) error->all(FLERR,"Fix langevin omega requires atom style sphere"); if (ascale && !atom->ellipsoid_flag) error->all(FLERR,"Fix langevin angmom requires atom style ellipsoid"); - if (gjfflag && zeroflag && tallyflag) - error->warning(FLERR, - "Fix langevin: gjf, zero, and tally were all set correct energy tallying is not guaranteed"); // check variable if (tstr) { @@ -281,17 +274,19 @@ void FixLangevin::init() error->one(FLERR,"Fix langevin angmom requires extended particles"); } + // set force prefactors + if (!atom->rmass) { for (int i = 1; i <= atom->ntypes; i++) { gfactor1[i] = -atom->mass[i] / t_period / force->ftm2v; - if (gjfflag) + if (!gjfflag) gfactor2[i] = sqrt(atom->mass[i]) * - sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) / - force->ftm2v; + sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / + force->ftm2v; else gfactor2[i] = sqrt(atom->mass[i]) * - sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / - force->ftm2v; + sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) / + force->ftm2v; gfactor1[i] *= 1.0/ratio[i]; gfactor2[i] *= 1.0/sqrt(ratio[i]); } @@ -303,17 +298,57 @@ void FixLangevin::init() if (strstr(update->integrate_style,"respa")) nlevels_respa = ((Respa *) update->integrate)->nlevels; - if (strstr(update->integrate_style,"respa")) - error->one(FLERR,"Fix langevin gjf not implemented with respa capabilities"); - - if (gjfflag) gjffac = 1.0/sqrt(1.0+update->dt/2.0/t_period); - + if (gjfflag) gjfa = (1.0-update->dt/2.0/t_period)/(1.0+update->dt/2.0/t_period); + if (gjfflag) gjfsib = sqrt(1.0+update->dt/2.0/t_period); } /* ---------------------------------------------------------------------- */ void FixLangevin::setup(int vflag) { + if (gjfflag){ + double dtfm; + double dt = update->dt; + double **v = atom->v; + double **f = atom->f; + int *mask = atom->mask; + int nlocal = atom->nlocal; + double *rmass = atom->rmass; + double *mass = atom->mass; + int *type = atom->type; + if (rmass) { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + dtfm = 0.5 * dt / rmass[i]; + v[i][0] -= dtfm * f[i][0]; + v[i][1] -= dtfm * f[i][1]; + v[i][2] -= dtfm * f[i][2]; + if (tbiasflag) + temperature->remove_bias(i,v[i]); + v[i][0] /= gjfa*gjfsib*gjfsib; + v[i][1] /= gjfa*gjfsib*gjfsib; + v[i][2] /= gjfa*gjfsib*gjfsib; + if (tbiasflag) + temperature->restore_bias(i,v[i]); + } + + } else { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + dtfm = 0.5 * dt / mass[type[i]]; + v[i][0] -= dtfm * f[i][0]; + v[i][1] -= dtfm * f[i][1]; + v[i][2] -= dtfm * f[i][2]; + if (tbiasflag) + temperature->remove_bias(i,v[i]); + v[i][0] /= gjfa*gjfsib*gjfsib; + v[i][1] /= gjfa*gjfsib*gjfsib; + v[i][2] /= gjfa*gjfsib*gjfsib; + if (tbiasflag) + temperature->restore_bias(i,v[i]); + } + } + } if (strstr(update->integrate_style,"verlet")) post_force(vflag); else { @@ -321,144 +356,67 @@ void FixLangevin::setup(int vflag) post_force_respa(vflag,nlevels_respa-1,0); ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1); } - if (gjfflag) { - - // update v of atoms in group - double ** v = atom->v; + if (gjfflag){ + double dtfm; + double dt = update->dt; double **f = atom->f; + double **v = atom->v; + int *mask = atom->mask; int nlocal = atom->nlocal; - if (igroup == atom->firstgroup) nlocal = atom->nfirst; - double b[3] = {0.0,0.0,0.0}; - - for (int i = 0; i < nlocal; i++) { - f[i][0] = wildcard[i][0]; - f[i][1] = wildcard[i][1]; - f[i][2] = wildcard[i][2]; - b[0] = v[i][0]; - b[1] = v[i][1]; - b[2] = v[i][2]; - if (tbiasflag == BIAS) temperature->remove_bias(i,v[i]); - wildcard[i][0] = v[i][0]; - wildcard[i][1] = v[i][1]; - wildcard[i][2] = v[i][2]; - if (tbiasflag == BIAS) { - temperature->restore_bias(i,v[i]); - bias[i][0] = b[0] - wildcard[i][0]; - bias[i][1] = b[1] - wildcard[i][1]; - bias[i][2] = b[2] - wildcard[i][2]; - } + double *rmass = atom->rmass; + double *mass = atom->mass; + int *type = atom->type; + if (rmass) { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + dtfm = 0.5 * dt / rmass[i]; + v[i][0] += dtfm * f[i][0]; + v[i][1] += dtfm * f[i][1]; + v[i][2] += dtfm * f[i][2]; + lv[i][0] = f[i][0]; + lv[i][1] = f[i][1]; + lv[i][2] = f[i][2]; + } +// + } else { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + dtfm = 0.5 * dt / mass[type[i]]; + v[i][0] += dtfm * f[i][0]; + v[i][1] += dtfm * f[i][1]; + v[i][2] += dtfm * f[i][2]; + lv[i][0] = v[i][0]; + lv[i][1] = v[i][1]; + lv[i][2] = v[i][2]; + } } } } -/* ---------------------------------------------------------------------- - allow for both per-type and per-atom mass -------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- */ -void FixLangevin::post_integrate() +void FixLangevin::initial_integrate_respa(int vflag, int ilevel, int /* iloop */){ + if (ilevel == respa_level-1) initial_integrate(vflag); +} + +/* ---------------------------------------------------------------------- */ + +void FixLangevin::initial_integrate(int /* vflag */) { - double dtfm; - double dt = update->dt; - double dtf = 0.5 * dt * force->ftm2v; - - // update v of atoms in group - - double **x = atom->x; double **v = atom->v; double **f = atom->f; - double *rmass = atom->rmass; - double *mass = atom->mass; - int *type = atom->type; int *mask = atom->mask; int nlocal = atom->nlocal; - if (igroup == atom->firstgroup) nlocal = atom->nfirst; - // zero option - double vsum[3],vsumall[3]; - bigint count; - - if (zeroflag) { - vsum[0] = vsum[1] = vsum[2] = 0.0; - count = group->count(igroup); - if (count == 0) - error->all(FLERR,"Cannot zero Langevin force of 0 atoms"); - } - - if (rmass) { - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit) { - dtfm = dtf / rmass[i]; - x[i][0] -= dt * v[i][0]; - x[i][1] -= dt * v[i][1]; - x[i][2] -= dt * v[i][2]; - v[i][0] = gjffac * (wildcard[i][0] + dtfm * franprev[i][0] + dtfm * f[i][0]); - v[i][1] = gjffac * (wildcard[i][1] + dtfm * franprev[i][1] + dtfm * f[i][1]); - v[i][2] = gjffac * (wildcard[i][2] + dtfm * franprev[i][2] + dtfm * f[i][2]); - if (tbiasflag == BIAS) - for (int j = 0; j < 3; j++) { - if (wildcard[i][j] == 0) { - v[i][j] /= gjffac * gjffac; - } - } - x[i][0] += gjffac * dt * v[i][0]; - x[i][1] += gjffac * dt * v[i][1]; - x[i][2] += gjffac * dt * v[i][2]; - if (tbiasflag == BIAS) - for (int j = 0; j < 3; j++) { - if (wildcard[i][j] == 0) - v[i][j] *= gjffac; - v[i][j] += bias[i][j]; - x[i][j] += dt * bias[i][j]; - } - } - - } else { - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit) { - dtfm = dtf / mass[type[i]]; - x[i][0] -= dt * v[i][0]; - x[i][1] -= dt * v[i][1]; - x[i][2] -= dt * v[i][2]; - v[i][0] = gjffac * (wildcard[i][0] + dtfm * franprev[i][0] + dtfm * f[i][0]); - v[i][1] = gjffac * (wildcard[i][1] + dtfm * franprev[i][1] + dtfm * f[i][1]); - v[i][2] = gjffac * (wildcard[i][2] + dtfm * franprev[i][2] + dtfm * f[i][2]); - if (tbiasflag == BIAS) - for (int j = 0; j < 3; j++) { - if (wildcard[i][j] == 0) { - v[i][j] /= gjffac*gjffac; - } - } - x[i][0] += gjffac * dt * v[i][0]; - x[i][1] += gjffac * dt * v[i][1]; - x[i][2] += gjffac * dt * v[i][2]; - if (tbiasflag == BIAS) - for (int j = 0; j < 3; j++) { - if (wildcard[i][j] == 0) - v[i][j] *= gjffac; - v[i][j] += bias[i][j]; - x[i][j] += dt * bias[i][j]; - } - if (zeroflag){ - vsum[0] += gjffac * dtfm * franprev[i][0]; - vsum[1] += gjffac * dtfm * franprev[i][1]; - vsum[2] += gjffac * dtfm * franprev[i][2]; - } - } - } - - if (zeroflag) { - MPI_Allreduce(vsum,vsumall,3,MPI_DOUBLE,MPI_SUM,world); - vsumall[0] /= count; - vsumall[1] /= count; - vsumall[2] /= count; - for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) { - v[i][0] -= vsumall[0]; - v[i][1] -= vsumall[1]; - v[i][2] -= vsumall[2]; - } + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit){ + f[i][0] /= gjfa; + f[i][1] /= gjfa; + f[i][2] /= gjfa; + v[i][0] = lv[i][0]; + v[i][1] = lv[i][1]; + v[i][2] = lv[i][2]; } - } } /* ---------------------------------------------------------------------- */ @@ -479,124 +437,124 @@ void FixLangevin::post_force(int /*vflag*/) if (zeroflag) post_force_templated<1,1,1,1,1,1>(); else post_force_templated<1,1,1,1,1,0>(); else - if (zeroflag) post_force_templated<1,1,1,1,0,1>(); - else post_force_templated<1,1,1,1,0,0>(); + if (zeroflag) post_force_templated<1,1,1,1,0,1>(); + else post_force_templated<1,1,1,1,0,0>(); else - if (rmass) - if (zeroflag) post_force_templated<1,1,1,0,1,1>(); - else post_force_templated<1,1,1,0,1,0>(); - else - if (zeroflag) post_force_templated<1,1,1,0,0,1>(); - else post_force_templated<1,1,1,0,0,0>(); + if (rmass) + if (zeroflag) post_force_templated<1,1,1,0,1,1>(); + else post_force_templated<1,1,1,0,1,0>(); + else + if (zeroflag) post_force_templated<1,1,1,0,0,1>(); + else post_force_templated<1,1,1,0,0,0>(); else - if (tbiasflag == BIAS) - if (rmass) - if (zeroflag) post_force_templated<1,1,0,1,1,1>(); - else post_force_templated<1,1,0,1,1,0>(); - else - if (zeroflag) post_force_templated<1,1,0,1,0,1>(); - else post_force_templated<1,1,0,1,0,0>(); + if (tbiasflag == BIAS) + if (rmass) + if (zeroflag) post_force_templated<1,1,0,1,1,1>(); + else post_force_templated<1,1,0,1,1,0>(); else - if (rmass) - if (zeroflag) post_force_templated<1,1,0,0,1,1>(); - else post_force_templated<1,1,0,0,1,0>(); - else - if (zeroflag) post_force_templated<1,1,0,0,0,1>(); - else post_force_templated<1,1,0,0,0,0>(); + if (zeroflag) post_force_templated<1,1,0,1,0,1>(); + else post_force_templated<1,1,0,1,0,0>(); + else + if (rmass) + if (zeroflag) post_force_templated<1,1,0,0,1,1>(); + else post_force_templated<1,1,0,0,1,0>(); + else + if (zeroflag) post_force_templated<1,1,0,0,0,1>(); + else post_force_templated<1,1,0,0,0,0>(); else - if (tallyflag) - if (tbiasflag == BIAS) - if (rmass) - if (zeroflag) post_force_templated<1,0,1,1,1,1>(); - else post_force_templated<1,0,1,1,1,0>(); - else - if (zeroflag) post_force_templated<1,0,1,1,0,1>(); - else post_force_templated<1,0,1,1,0,0>(); + if (tallyflag) + if (tbiasflag == BIAS) + if (rmass) + if (zeroflag) post_force_templated<1,0,1,1,1,1>(); + else post_force_templated<1,0,1,1,1,0>(); else - if (rmass) - if (zeroflag) post_force_templated<1,0,1,0,1,1>(); - else post_force_templated<1,0,1,0,1,0>(); - else - if (zeroflag) post_force_templated<1,0,1,0,0,1>(); - else post_force_templated<1,0,1,0,0,0>(); + if (zeroflag) post_force_templated<1,0,1,1,0,1>(); + else post_force_templated<1,0,1,1,0,0>(); else - if (tbiasflag == BIAS) - if (rmass) - if (zeroflag) post_force_templated<1,0,0,1,1,1>(); - else post_force_templated<1,0,0,1,1,0>(); - else - if (zeroflag) post_force_templated<1,0,0,1,0,1>(); - else post_force_templated<1,0,0,1,0,0>(); - else - if (rmass) - if (zeroflag) post_force_templated<1,0,0,0,1,1>(); - else post_force_templated<1,0,0,0,1,0>(); - else - if (zeroflag) post_force_templated<1,0,0,0,0,1>(); - else post_force_templated<1,0,0,0,0,0>(); + if (rmass) + if (zeroflag) post_force_templated<1,0,1,0,1,1>(); + else post_force_templated<1,0,1,0,1,0>(); + else + if (zeroflag) post_force_templated<1,0,1,0,0,1>(); + else post_force_templated<1,0,1,0,0,0>(); + else + if (tbiasflag == BIAS) + if (rmass) + if (zeroflag) post_force_templated<1,0,0,1,1,1>(); + else post_force_templated<1,0,0,1,1,0>(); + else + if (zeroflag) post_force_templated<1,0,0,1,0,1>(); + else post_force_templated<1,0,0,1,0,0>(); + else + if (rmass) + if (zeroflag) post_force_templated<1,0,0,0,1,1>(); + else post_force_templated<1,0,0,0,1,0>(); + else + if (zeroflag) post_force_templated<1,0,0,0,0,1>(); + else post_force_templated<1,0,0,0,0,0>(); else - if (gjfflag) - if (tallyflag) - if (tbiasflag == BIAS) - if (rmass) - if (zeroflag) post_force_templated<0,1,1,1,1,1>(); - else post_force_templated<0,1,1,1,1,0>(); - else - if (zeroflag) post_force_templated<0,1,1,1,0,1>(); - else post_force_templated<0,1,1,1,0,0>(); + if (gjfflag) + if (tallyflag) + if (tbiasflag == BIAS) + if (rmass) + if (zeroflag) post_force_templated<0,1,1,1,1,1>(); + else post_force_templated<0,1,1,1,1,0>(); else - if (rmass) - if (zeroflag) post_force_templated<0,1,1,0,1,1>(); - else post_force_templated<0,1,1,0,1,0>(); - else - if (zeroflag) post_force_templated<0,1,1,0,0,1>(); - else post_force_templated<0,1,1,0,0,0>(); + if (zeroflag) post_force_templated<0,1,1,1,0,1>(); + else post_force_templated<0,1,1,1,0,0>(); else - if (tbiasflag == BIAS) - if (rmass) - if (zeroflag) post_force_templated<0,1,0,1,1,1>(); - else post_force_templated<0,1,0,1,1,0>(); - else - if (zeroflag) post_force_templated<0,1,0,1,0,1>(); - else post_force_templated<0,1,0,1,0,0>(); - else - if (rmass) - if (zeroflag) post_force_templated<0,1,0,0,1,1>(); - else post_force_templated<0,1,0,0,1,0>(); - else - if (zeroflag) post_force_templated<0,1,0,0,0,1>(); - else post_force_templated<0,1,0,0,0,0>(); + if (rmass) + if (zeroflag) post_force_templated<0,1,1,0,1,1>(); + else post_force_templated<0,1,1,0,1,0>(); + else + if (zeroflag) post_force_templated<0,1,1,0,0,1>(); + else post_force_templated<0,1,1,0,0,0>(); else - if (tallyflag) - if (tbiasflag == BIAS) - if (rmass) - if (zeroflag) post_force_templated<0,0,1,1,1,1>(); - else post_force_templated<0,0,1,1,1,0>(); - else - if (zeroflag) post_force_templated<0,0,1,1,0,1>(); - else post_force_templated<0,0,1,1,0,0>(); - else - if (rmass) - if (zeroflag) post_force_templated<0,0,1,0,1,1>(); - else post_force_templated<0,0,1,0,1,0>(); - else - if (zeroflag) post_force_templated<0,0,1,0,0,1>(); - else post_force_templated<0,0,1,0,0,0>(); + if (tbiasflag == BIAS) + if (rmass) + if (zeroflag) post_force_templated<0,1,0,1,1,1>(); + else post_force_templated<0,1,0,1,1,0>(); else - if (tbiasflag == BIAS) - if (rmass) - if (zeroflag) post_force_templated<0,0,0,1,1,1>(); - else post_force_templated<0,0,0,1,1,0>(); - else - if (zeroflag) post_force_templated<0,0,0,1,0,1>(); - else post_force_templated<0,0,0,1,0,0>(); - else - if (rmass) - if (zeroflag) post_force_templated<0,0,0,0,1,1>(); - else post_force_templated<0,0,0,0,1,0>(); - else - if (zeroflag) post_force_templated<0,0,0,0,0,1>(); - else post_force_templated<0,0,0,0,0,0>(); + if (zeroflag) post_force_templated<0,1,0,1,0,1>(); + else post_force_templated<0,1,0,1,0,0>(); + else + if (rmass) + if (zeroflag) post_force_templated<0,1,0,0,1,1>(); + else post_force_templated<0,1,0,0,1,0>(); + else + if (zeroflag) post_force_templated<0,1,0,0,0,1>(); + else post_force_templated<0,1,0,0,0,0>(); + else + if (tallyflag) + if (tbiasflag == BIAS) + if (rmass) + if (zeroflag) post_force_templated<0,0,1,1,1,1>(); + else post_force_templated<0,0,1,1,1,0>(); + else + if (zeroflag) post_force_templated<0,0,1,1,0,1>(); + else post_force_templated<0,0,1,1,0,0>(); + else + if (rmass) + if (zeroflag) post_force_templated<0,0,1,0,1,1>(); + else post_force_templated<0,0,1,0,1,0>(); + else + if (zeroflag) post_force_templated<0,0,1,0,0,1>(); + else post_force_templated<0,0,1,0,0,0>(); + else + if (tbiasflag == BIAS) + if (rmass) + if (zeroflag) post_force_templated<0,0,0,1,1,1>(); + else post_force_templated<0,0,0,1,1,0>(); + else + if (zeroflag) post_force_templated<0,0,0,1,0,1>(); + else post_force_templated<0,0,0,1,0,0>(); + else + if (rmass) + if (zeroflag) post_force_templated<0,0,0,0,1,1>(); + else post_force_templated<0,0,0,0,1,0>(); + else + if (zeroflag) post_force_templated<0,0,0,0,0,1>(); + else post_force_templated<0,0,0,0,0,0>(); } /* ---------------------------------------------------------------------- */ @@ -611,7 +569,7 @@ void FixLangevin::post_force_respa(int vflag, int ilevel, int /*iloop*/) ------------------------------------------------------------------------- */ template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY, - int Tp_BIAS, int Tp_RMASS, int Tp_ZERO > + int Tp_BIAS, int Tp_RMASS, int Tp_ZERO > void FixLangevin::post_force_templated() { double gamma1,gamma2; @@ -644,8 +602,9 @@ void FixLangevin::post_force_templated() // sum random force over all atoms in group // subtract sum/count from each atom in group - double fdrag[3],fran[3],fsum[3],fsumall[3], rantemp[3]; + double fdrag[3],fran[3],fsum[3],fsumall[3]; bigint count; + double fswap; double boltz = force->boltz; double dt = update->dt; @@ -672,33 +631,33 @@ void FixLangevin::post_force_templated() flangevin_allocated = 1; } - if (Tp_BIAS && !gjfflag) temperature->compute_scalar(); - else if (Tp_BIAS && update->ntimestep == update->beginstep && gjfflag) temperature->compute_scalar(); + if (Tp_BIAS) temperature->compute_scalar(); for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { if (Tp_TSTYLEATOM) tsqrt = sqrt(tforce[i]); if (Tp_RMASS) { gamma1 = -rmass[i] / t_period / ftm2v; - if (Tp_GJF) - gamma2 = sqrt(rmass[i]) * sqrt(2.0 * boltz / t_period / dt / mvv2e) / ftm2v; + if (!Tp_GJF) + gamma2 = sqrt(rmass[i]) * sqrt(24.0*boltz/t_period/dt/mvv2e) / ftm2v; else - gamma2 = sqrt(rmass[i]) * sqrt(24.0 * boltz / t_period / dt / mvv2e) / ftm2v; - gamma1 *= 1.0 / ratio[type[i]]; - gamma2 *= 1.0 / sqrt(ratio[type[i]]) * tsqrt; + gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v; + gamma1 *= 1.0/ratio[type[i]]; + gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt; } else { gamma1 = gfactor1[type[i]]; gamma2 = gfactor2[type[i]] * tsqrt; } - if (Tp_GJF) { - fran[0] = gamma2 * random->gaussian(); - fran[1] = gamma2 * random->gaussian(); - fran[2] = gamma2 * random->gaussian(); - } else { - fran[0] = gamma2 * (random->uniform()-0.5); - fran[1] = gamma2 * (random->uniform()-0.5); - fran[2] = gamma2 * (random->uniform()-0.5); + if (!Tp_GJF){ + fran[0] = gamma2*(random->uniform()-0.5); + fran[1] = gamma2*(random->uniform()-0.5); + fran[2] = gamma2*(random->uniform()-0.5); + } + else{ + fran[0] = gamma2*random->gaussian(); + fran[1] = gamma2*random->gaussian(); + fran[2] = gamma2*random->gaussian(); } if (Tp_BIAS) { @@ -717,21 +676,35 @@ void FixLangevin::post_force_templated() } if (Tp_GJF) { - wildcard[i][0] = f[i][0]; - wildcard[i][1] = f[i][1]; - wildcard[i][2] = f[i][2]; + if (Tp_BIAS) + temperature->remove_bias(i,v[i]); + lv[i][0] = gjfsib*v[i][0]; + lv[i][1] = gjfsib*v[i][1]; + lv[i][2] = gjfsib*v[i][2]; + if (Tp_BIAS) + temperature->restore_bias(i,v[i]); + if (Tp_BIAS) + temperature->restore_bias(i,lv[i]); - rantemp[0] = fran[0]; - rantemp[1] = fran[1]; - rantemp[2] = fran[2]; + fswap = 0.5*(fran[0]+franprev[i][0]); + franprev[i][0] = fran[0]; + fran[0] = fswap; + fswap = 0.5*(fran[1]+franprev[i][1]); + franprev[i][1] = fran[1]; + fran[1] = fswap; + fswap = 0.5*(fran[2]+franprev[i][2]); + franprev[i][2] = fran[2]; + fran[2] = fswap; - fran[0] = franprev[i][0]; - fran[1] = franprev[i][1]; - fran[2] = franprev[i][2]; - - fdrag[0] *= -2*t_period*((2*gjffac)-(1.0/gjffac)-1.0)/dt; - fdrag[1] *= -2*t_period*((2*gjffac)-(1.0/gjffac)-1.0)/dt; - fdrag[2] *= -2*t_period*((2*gjffac)-(1.0/gjffac)-1.0)/dt; + fdrag[0] *= gjfa; + fdrag[1] *= gjfa; + fdrag[2] *= gjfa; + fran[0] *= gjfa; + fran[1] *= gjfa; + fran[2] *= gjfa; + f[i][0] *= gjfa; + f[i][1] *= gjfa; + f[i][2] *= gjfa; } f[i][0] += fdrag[0] + fran[0]; @@ -739,61 +712,15 @@ void FixLangevin::post_force_templated() f[i][2] += fdrag[2] + fran[2]; if (Tp_TALLY) { - if (Tp_GJF && update->ntimestep != update->beginstep){ - if (Tp_BIAS) { - temperature->remove_bias(i,v[i]); - fdrag[0] = gamma1*gjffac*gjffac*v[i][0]; - fdrag[1] = gamma1*gjffac*gjffac*v[i][1]; - fdrag[2] = gamma1*gjffac*gjffac*v[i][2]; - temperature->restore_bias(i,v[i]); - } else { - fdrag[0] = gamma1*gjffac*gjffac*v[i][0]; - fdrag[1] = gamma1*gjffac*gjffac*v[i][1]; - fdrag[2] = gamma1*gjffac*gjffac*v[i][2]; - } - fran[0] *= gjffac; - fran[1] *= gjffac; - fran[2] *= gjffac; - } - else if (Tp_GJF && update->ntimestep == update->beginstep){ - fdrag[0] = 0.0; - fdrag[1] = 0.0; - fdrag[2] = 0.0; - } flangevin[i][0] = fdrag[0] + fran[0]; flangevin[i][1] = fdrag[1] + fran[1]; flangevin[i][2] = fdrag[2] + fran[2]; } if (Tp_ZERO) { - if (!Tp_GJF){ - fsum[0] += fran[0]; - fsum[1] += fran[1]; - fsum[2] += fran[2]; - } - else { - fsum[0] += franprev[i][0]; - fsum[1] += franprev[i][1]; - fsum[2] += franprev[i][2]; - } - } - - if (Tp_GJF) - { - franprev[i][0] = rantemp[0]; - franprev[i][1] = rantemp[1]; - franprev[i][2] = rantemp[2]; - - if (hsflag){ - lv[i][0] = v[i][0]; - lv[i][1] = v[i][1]; - lv[i][2] = v[i][2]; - if (tbiasflag == BIAS) { - lv[i][0] += bias[i][0]; - lv[i][1] += bias[i][1]; - lv[i][2] += bias[i][2]; - } - } + fsum[0] += fran[0]; + fsum[1] += fran[1]; + fsum[2] += fran[2]; } } } @@ -977,46 +904,34 @@ void FixLangevin::end_of_step() if (!tallyflag && !gjfflag) return; double **v = atom->v; - double **f = atom->f; int *mask = atom->mask; int nlocal = atom->nlocal; - double b[3] = {0.0,0.0,0.0}; - - if (gjfflag && tbiasflag == BIAS) temperature->compute_scalar(); energy_onestep = 0.0; - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit) { - if (gjfflag){ - b[0] = v[i][0]; - b[1] = v[i][1]; - b[2] = v[i][2]; - f[i][0] = wildcard[i][0]; - f[i][1] = wildcard[i][1]; - f[i][2] = wildcard[i][2]; - if (tbiasflag == BIAS) temperature->remove_bias(i,v[i]); - wildcard[i][0] = v[i][0]; - wildcard[i][1] = v[i][1]; - wildcard[i][2] = v[i][2]; - if (tbiasflag == BIAS) { - bias[i][0] = b[0] - v[i][0]; - bias[i][1] = b[1] - v[i][1]; - bias[i][2] = b[2] - v[i][2]; - temperature->restore_bias(i, v[i]); - } - if (hsflag){ - v[i][0] = lv[i][0]; - v[i][1] = lv[i][1]; - v[i][2] = lv[i][2]; - } + + if (gjfflag){ + double tmp[3]; + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit){ + tmp[0] = v[i][0]; + tmp[1] = v[i][1]; + tmp[2] = v[i][2]; + v[i][0] = lv[i][0]; + v[i][1] = lv[i][1]; + v[i][2] = lv[i][2]; + lv[i][0] = tmp[0]; + lv[i][1] = tmp[1]; + lv[i][2] = tmp[2]; } - if (tallyflag) - energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] + - flangevin[i][2] * v[i][2]; - } - if (tallyflag) { - energy += energy_onestep * update->dt; } + + if (tallyflag) + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) + energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] + + flangevin[i][2]*v[i][2]; + + energy += energy_onestep*update->dt; } /* ---------------------------------------------------------------------- */ @@ -1033,8 +948,8 @@ void FixLangevin::reset_dt() if (atom->mass) { for (int i = 1; i <= atom->ntypes; i++) { gfactor2[i] = sqrt(atom->mass[i]) * - sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / - force->ftm2v; + sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / + force->ftm2v; gfactor2[i] *= 1.0/sqrt(ratio[i]); } } @@ -1070,7 +985,7 @@ int FixLangevin::modify_param(int narg, char **arg) double FixLangevin::compute_scalar() { - if (!tallyflag && !flangevin_allocated) return 0.0; + if (!tallyflag || !flangevin_allocated) return 0.0; // capture the very first energy transfer to thermal reservoir @@ -1083,16 +998,13 @@ double FixLangevin::compute_scalar() for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] + - flangevin[i][2]*v[i][2]; + flangevin[i][2]*v[i][2]; energy = 0.5*energy_onestep*update->dt; } // convert midstep energy back to previous fullstep energy - double energy_me; - if (gjfflag) - energy_me = energy - energy_onestep*update->dt; - else - energy_me = energy - 0.5*energy_onestep*update->dt; + + double energy_me = energy - 0.5*energy_onestep*update->dt; double energy_all; MPI_Allreduce(&energy_me,&energy_all,1,MPI_DOUBLE,MPI_SUM,world); @@ -1119,9 +1031,7 @@ void *FixLangevin::extract(const char *str, int &dim) double FixLangevin::memory_usage() { double bytes = 0.0; - if (gjfflag) bytes += atom->nmax*3*2 * sizeof(double); - if (gjfflag) if (hsflag) bytes += atom->nmax*3 * sizeof(double); - if (gjfflag && tbiasflag == BIAS) bytes += atom->nmax*3 * sizeof(double); + if (gjfflag) bytes += atom->nmax*6 * sizeof(double); if (tallyflag) bytes += atom->nmax*3 * sizeof(double); if (tforce) bytes += atom->nmax * sizeof(double); return bytes; @@ -1134,9 +1044,7 @@ double FixLangevin::memory_usage() void FixLangevin::grow_arrays(int nmax) { memory->grow(franprev,nmax,3,"fix_langevin:franprev"); - memory->grow(wildcard,nmax,3,"fix_langevin:wildcard"); - if (hsflag) memory->grow(lv,nmax,3,"fix_langevin:lv"); - if (tbiasflag == BIAS) memory->grow(bias,nmax,3,"fix_langevin:bias"); + memory->grow(lv,nmax,3,"fix_langevin:lv"); } /* ---------------------------------------------------------------------- @@ -1148,19 +1056,9 @@ void FixLangevin::copy_arrays(int i, int j, int /*delflag*/) franprev[j][0] = franprev[i][0]; franprev[j][1] = franprev[i][1]; franprev[j][2] = franprev[i][2]; - wildcard[j][0] = wildcard[i][0]; - wildcard[j][1] = wildcard[i][1]; - wildcard[j][2] = wildcard[i][2]; - if (hsflag) { - lv[j][0] = lv[i][0]; - lv[j][1] = lv[i][1]; - lv[j][2] = lv[i][2]; - } - if (tbiasflag == BIAS){ - bias[j][0] = bias[i][0]; - bias[j][1] = bias[i][1]; - bias[j][2] = bias[i][2]; - } + lv[j][0] = lv[i][0]; + lv[j][1] = lv[i][1]; + lv[j][2] = lv[i][2]; } /* ---------------------------------------------------------------------- @@ -1173,19 +1071,9 @@ int FixLangevin::pack_exchange(int i, double *buf) buf[n++] = franprev[i][0]; buf[n++] = franprev[i][1]; buf[n++] = franprev[i][2]; - buf[n++] = wildcard[i][0]; - buf[n++] = wildcard[i][1]; - buf[n++] = wildcard[i][2]; - if (hsflag){ - buf[n++] = lv[i][0]; - buf[n++] = lv[i][1]; - buf[n++] = lv[i][2]; - } - if (tbiasflag == BIAS){ - buf[n++] = bias[i][0]; - buf[n++] = bias[i][1]; - buf[n++] = bias[i][2]; - } + buf[n++] = lv[i][0]; + buf[n++] = lv[i][1]; + buf[n++] = lv[i][2]; return n; } @@ -1199,18 +1087,8 @@ int FixLangevin::unpack_exchange(int nlocal, double *buf) franprev[nlocal][0] = buf[n++]; franprev[nlocal][1] = buf[n++]; franprev[nlocal][2] = buf[n++]; - wildcard[nlocal][0] = buf[n++]; - wildcard[nlocal][1] = buf[n++]; - wildcard[nlocal][2] = buf[n++]; - if (hsflag){ - lv[nlocal][0] = buf[n++]; - lv[nlocal][1] = buf[n++]; - lv[nlocal][2] = buf[n++]; - } - if (tbiasflag == BIAS){ - bias[nlocal][0] = buf[n++]; - bias[nlocal][1] = buf[n++]; - bias[nlocal][2] = buf[n++]; - } + lv[nlocal][0] = buf[n++]; + lv[nlocal][1] = buf[n++]; + lv[nlocal][2] = buf[n++]; return n; -} +} \ No newline at end of file diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 939b161c35..8b8c1cd6c8 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -2,12 +2,10 @@ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov - Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. - See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ @@ -24,68 +22,64 @@ FixStyle(langevin,FixLangevin) namespace LAMMPS_NS { -class FixLangevin : public Fix { - public: - FixLangevin(class LAMMPS *, int, char **); - virtual ~FixLangevin(); - int setmask(); - void init(); - void setup(int); - //virtual void initial_integrate(int); - virtual void post_integrate(); - virtual void post_force(int); - void post_force_respa(int, int, int); - virtual void end_of_step(); - void reset_target(double); - void reset_dt(); - int modify_param(int, char **); - virtual double compute_scalar(); - double memory_usage(); - virtual void *extract(const char *, int &); - void grow_arrays(int); - void copy_arrays(int, int, int); - int pack_exchange(int, double *); - int unpack_exchange(int, double *); + class FixLangevin : public Fix { + public: + FixLangevin(class LAMMPS *, int, char **); + virtual ~FixLangevin(); + int setmask(); + void init(); + void setup(int); + void initial_integrate_respa(int, int, int); + virtual void initial_integrate(int); + virtual void post_force(int); + void post_force_respa(int, int, int); + virtual void end_of_step(); + void reset_target(double); + void reset_dt(); + int modify_param(int, char **); + virtual double compute_scalar(); + double memory_usage(); + virtual void *extract(const char *, int &); + void grow_arrays(int); + void copy_arrays(int, int, int); + int pack_exchange(int, double *); + int unpack_exchange(int, double *); - protected: - int gjfflag,oflag,tallyflag,zeroflag,tbiasflag,hsflag; - int flangevin_allocated; - double ascale; - double t_start,t_stop,t_period,t_target; - double *gfactor1,*gfactor2,*ratio; - double energy,energy_onestep; - double tsqrt; - int tstyle,tvar; - double gjffac; - char *tstr; + protected: + int gjfflag,oflag,tallyflag,zeroflag,tbiasflag; + int flangevin_allocated; + double ascale; + double t_start,t_stop,t_period,t_target; + double *gfactor1,*gfactor2,*ratio; + double energy,energy_onestep; + double tsqrt; + int tstyle,tvar; + double gjfa, gjfsib; //gjf a and gjf sqrt inverse b + char *tstr; - class AtomVecEllipsoid *avec; + class AtomVecEllipsoid *avec; - int maxatom1,maxatom2; - double **flangevin; - double *tforce; - double **franprev; - double **lv; //2GJ velocity or half-step velocity - double **wildcard; - double **bias; //Bias velocity + int maxatom1,maxatom2; + double **flangevin; + double *tforce; + double **franprev; + double **lv; //half step velocity - int nvalues; + char *id_temp; + class Compute *temperature; - char *id_temp; - class Compute *temperature; + int nlevels_respa; + class RanMars *random; + int seed; - int nlevels_respa; - class RanMars *random; - int seed; + template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY, + int Tp_BIAS, int Tp_RMASS, int Tp_ZERO > + void post_force_templated(); - template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY, - int Tp_BIAS, int Tp_RMASS, int Tp_ZERO > - void post_force_templated(); - - void omega_thermostat(); - void angmom_thermostat(); - void compute_target(); -}; + void omega_thermostat(); + void angmom_thermostat(); + void compute_target(); + }; } @@ -93,62 +87,35 @@ class FixLangevin : public Fix { #endif /* ERROR/WARNING messages: - E: Illegal ... command - Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. - E: Fix langevin period must be > 0.0 - The time window for temperature relaxation must be > 0 - E: Fix langevin omega requires atom style sphere - Self-explanatory. - E: Fix langevin angmom requires atom style ellipsoid - Self-explanatory. - E: Variable name for fix langevin does not exist - Self-explanatory. - E: Variable for fix langevin is invalid style - It must be an equal-style variable. - E: Fix langevin omega requires extended particles - One of the particles has radius 0.0. - E: Fix langevin angmom requires extended particles - This fix option cannot be used with point particles. - E: Cannot zero Langevin force of 0 atoms - The group has zero atoms, so you cannot request its force be zeroed. - E: Fix langevin variable returned negative temperature - Self-explanatory. - E: Could not find fix_modify temperature ID - The compute ID for computing temperature does not exist. - E: Fix_modify temperature ID does not compute temperature - The compute ID assigned to the fix must compute temperature. - W: Group for fix_modify temp != fix group - The fix_modify command is specifying a temperature computation that computes a temperature on a different group of atoms than the fix itself operates on. This is probably not what you want to do. - */ From 801c1656533e65234d97ef2d996c57afce76a80e Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Wed, 21 Aug 2019 20:11:43 -0700 Subject: [PATCH 22/48] Added onsite GJF formalism --- src/fix_langevin.cpp | 49 +++++++++++++++++++++++++++++++++++--------- 1 file changed, 39 insertions(+), 10 deletions(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index b8144fc5f3..6971b145ec 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -90,6 +90,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : for (int i = 1; i <= atom->ntypes; i++) ratio[i] = 1.0; ascale = 0.0; gjfflag = 0; + fsflag = 0; oflag = 0; tallyflag = 0; zeroflag = 0; @@ -103,8 +104,11 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : iarg += 2; } else if (strcmp(arg[iarg],"gjf") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command"); - if (strcmp(arg[iarg+1],"no") == 0) gjfflag = 0; - else if (strcmp(arg[iarg+1],"yes") == 0) gjfflag = 1; + if (strcmp(arg[iarg+1],"no") == 0) {gjfflag = 0; fsflag = 0;} + else if (strcmp(arg[iarg+1],"yes") == 0) + error->all(FLERR,"Fix langevin gjf yes is outdated, please use vhalf or vfull"); + else if (strcmp(arg[iarg+1],"vhalf") == 0) {gjfflag = 1; fsflag = 0;} + else if (strcmp(arg[iarg+1],"vfull") == 0) {gjfflag = 1; fsflag = 1;} else error->all(FLERR,"Illegal fix langevin command"); iarg += 2; } else if (strcmp(arg[iarg],"omega") == 0) { @@ -431,7 +435,7 @@ void FixLangevin::post_force(int /*vflag*/) if (tstyle == ATOM) if (gjfflag) - if (tallyflag) + if (tallyflag || fsflag) if (tbiasflag == BIAS) if (rmass) if (zeroflag) post_force_templated<1,1,1,1,1,1>(); @@ -462,7 +466,7 @@ void FixLangevin::post_force(int /*vflag*/) if (zeroflag) post_force_templated<1,1,0,0,0,1>(); else post_force_templated<1,1,0,0,0,0>(); else - if (tallyflag) + if (tallyflag || fsflag) if (tbiasflag == BIAS) if (rmass) if (zeroflag) post_force_templated<1,0,1,1,1,1>(); @@ -494,7 +498,7 @@ void FixLangevin::post_force(int /*vflag*/) else post_force_templated<1,0,0,0,0,0>(); else if (gjfflag) - if (tallyflag) + if (tallyflag || fsflag) if (tbiasflag == BIAS) if (rmass) if (zeroflag) post_force_templated<0,1,1,1,1,1>(); @@ -525,7 +529,7 @@ void FixLangevin::post_force(int /*vflag*/) if (zeroflag) post_force_templated<0,1,0,0,0,1>(); else post_force_templated<0,1,0,0,0,0>(); else - if (tallyflag) + if (tallyflag || fsflag) if (tbiasflag == BIAS) if (rmass) if (zeroflag) post_force_templated<0,0,1,1,1,1>(); @@ -906,6 +910,13 @@ void FixLangevin::end_of_step() double **v = atom->v; int *mask = atom->mask; int nlocal = atom->nlocal; + double ftm2v = force->ftm2v; + double gamma1; double dtfm; + double dt = update->dt; + double *mass = atom->mass; + double *rmass = atom->rmass; + double **f = atom->f; + int *type = atom->type; energy_onestep = 0.0; @@ -916,9 +927,27 @@ void FixLangevin::end_of_step() tmp[0] = v[i][0]; tmp[1] = v[i][1]; tmp[2] = v[i][2]; - v[i][0] = lv[i][0]; - v[i][1] = lv[i][1]; - v[i][2] = lv[i][2]; + if (!fsflag){ + v[i][0] = lv[i][0]; + v[i][1] = lv[i][1]; + v[i][2] = lv[i][2]; + } + else{ + if (atom->rmass) { + dtfm = 0.5 * dt / rmass[i]; + gamma1 = -rmass[i] / t_period / ftm2v; + gamma1 *= 1.0/ratio[type[i]]; + } else { + dtfm = 0.5 * dt / mass[type[i]]; + gamma1 = gfactor1[type[i]]; + } + v[i][0] = flangevin[i][0] - franprev[i][0] + gjfa * (gjfsib/2 + gamma1/gjfsib) * lv[i][0] + + gjfsib*gjfsib*(dtfm * f[i][0] + v[i][0])/2; + v[i][1] = flangevin[i][1] - franprev[i][1] + gjfa * (gjfsib/2 + gamma1/gjfsib) * lv[i][1] + + gjfsib*gjfsib*(dtfm * f[i][1] + v[i][1])/2; + v[i][2] = flangevin[i][2] - franprev[i][2] + gjfa * (gjfsib/2 + gamma1/gjfsib) * lv[i][2] + + gjfsib*gjfsib*(dtfm * f[i][2] + v[i][2])/2; + } lv[i][0] = tmp[0]; lv[i][1] = tmp[1]; lv[i][2] = tmp[2]; @@ -1032,7 +1061,7 @@ double FixLangevin::memory_usage() { double bytes = 0.0; if (gjfflag) bytes += atom->nmax*6 * sizeof(double); - if (tallyflag) bytes += atom->nmax*3 * sizeof(double); + if (tallyflag || fsflag) bytes += atom->nmax*3 * sizeof(double); if (tforce) bytes += atom->nmax * sizeof(double); return bytes; } From ceeb7da5911c47c7b7eda617a172954bc04a1134 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Wed, 21 Aug 2019 20:47:17 -0700 Subject: [PATCH 23/48] Added onsite GJF formalism --- src/fix_langevin.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 8b8c1cd6c8..5abfa53288 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -46,7 +46,7 @@ namespace LAMMPS_NS { int unpack_exchange(int, double *); protected: - int gjfflag,oflag,tallyflag,zeroflag,tbiasflag; + int gjfflag,fsflag,oflag,tallyflag,zeroflag,tbiasflag; int flangevin_allocated; double ascale; double t_start,t_stop,t_period,t_target; From 3736fc27584a226b8b972792db2360297f085347 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Thu, 22 Aug 2019 19:08:01 -0700 Subject: [PATCH 24/48] fix gjf on site velocity --- src/fix_langevin.cpp | 30 +++++++++++++++++++++--------- 1 file changed, 21 insertions(+), 9 deletions(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 6971b145ec..c14541dee4 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -716,9 +716,21 @@ void FixLangevin::post_force_templated() f[i][2] += fdrag[2] + fran[2]; if (Tp_TALLY) { + if (Tp_GJF && update->ntimestep != update->beginstep){ + fdrag[0] = gamma1*lv[i][0]/gjfsib/gjfsib; + fdrag[1] = gamma1*lv[i][1]/gjfsib/gjfsib; + fdrag[2] = gamma1*lv[i][2]/gjfsib/gjfsib; + fswap = (2*fran[0] - franprev[i][0])/gjfsib; + fran[0] = fswap; + fswap = (2*fran[1] - franprev[i][1])/gjfsib; + fran[1] = fswap; + fswap = (2*fran[2] - franprev[i][2])/gjfsib; + fran[2] = fswap; + } flangevin[i][0] = fdrag[0] + fran[0]; flangevin[i][1] = fdrag[1] + fran[1]; flangevin[i][2] = fdrag[2] + fran[2]; + } if (Tp_ZERO) { @@ -935,18 +947,18 @@ void FixLangevin::end_of_step() else{ if (atom->rmass) { dtfm = 0.5 * dt / rmass[i]; - gamma1 = -rmass[i] / t_period / ftm2v; - gamma1 *= 1.0/ratio[type[i]]; } else { dtfm = 0.5 * dt / mass[type[i]]; - gamma1 = gfactor1[type[i]]; } - v[i][0] = flangevin[i][0] - franprev[i][0] + gjfa * (gjfsib/2 + gamma1/gjfsib) * lv[i][0] - + gjfsib*gjfsib*(dtfm * f[i][0] + v[i][0])/2; - v[i][1] = flangevin[i][1] - franprev[i][1] + gjfa * (gjfsib/2 + gamma1/gjfsib) * lv[i][1] - + gjfsib*gjfsib*(dtfm * f[i][1] + v[i][1])/2; - v[i][2] = flangevin[i][2] - franprev[i][2] + gjfa * (gjfsib/2 + gamma1/gjfsib) * lv[i][2] - + gjfsib*gjfsib*(dtfm * f[i][2] + v[i][2])/2; + v[i][0] = 0.5 * gjfsib*gjfsib*(v[i][0] + dtfm * f[i][0] / gjfa) + + dtfm * 0.5 * (gjfsib * flangevin[i][0] - franprev[i][0]) + + (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * lv[i][0]; + v[i][1] = 0.5 * gjfsib*gjfsib*(v[i][1] + dtfm * f[i][1] / gjfa) + + dtfm * 0.5 * (gjfsib * flangevin[i][1] - franprev[i][1]) + + (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * lv[i][1]; + v[i][2] = 0.5 * gjfsib*gjfsib*(v[i][2] + dtfm * f[i][2] / gjfa) + + dtfm * 0.5 * (gjfsib * flangevin[i][2] - franprev[i][2]) + + (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * lv[i][2]; } lv[i][0] = tmp[0]; lv[i][1] = tmp[1]; From 8b7c0e13b3596cae14b5e5ef657a8ca46c6db424 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Fri, 23 Aug 2019 18:34:43 -0700 Subject: [PATCH 25/48] updated onsite velocity --- src/fix_langevin.cpp | 35 +++++++++++++++++++++-------------- 1 file changed, 21 insertions(+), 14 deletions(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index c14541dee4..7734989e35 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -716,15 +716,15 @@ void FixLangevin::post_force_templated() f[i][2] += fdrag[2] + fran[2]; if (Tp_TALLY) { - if (Tp_GJF && update->ntimestep != update->beginstep){ + if (Tp_GJF){ fdrag[0] = gamma1*lv[i][0]/gjfsib/gjfsib; fdrag[1] = gamma1*lv[i][1]/gjfsib/gjfsib; fdrag[2] = gamma1*lv[i][2]/gjfsib/gjfsib; - fswap = (2*fran[0] - franprev[i][0])/gjfsib; + fswap = (2*fran[0]/gjfa - franprev[i][0])/gjfsib; fran[0] = fswap; - fswap = (2*fran[1] - franprev[i][1])/gjfsib; + fswap = (2*fran[1]/gjfa - franprev[i][1])/gjfsib; fran[1] = fswap; - fswap = (2*fran[2] - franprev[i][2])/gjfsib; + fswap = (2*fran[2]/gjfa - franprev[i][2])/gjfsib; fran[2] = fswap; } flangevin[i][0] = fdrag[0] + fran[0]; @@ -922,8 +922,7 @@ void FixLangevin::end_of_step() double **v = atom->v; int *mask = atom->mask; int nlocal = atom->nlocal; - double ftm2v = force->ftm2v; - double gamma1; double dtfm; + double dtfm; double dt = update->dt; double *mass = atom->mass; double *rmass = atom->rmass; @@ -932,6 +931,20 @@ void FixLangevin::end_of_step() energy_onestep = 0.0; + if (tallyflag){ + if (gjfflag){ + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) + energy_onestep += flangevin[i][0]*lv[i][0] + flangevin[i][1]*lv[i][1] + + flangevin[i][2]*lv[i][2]; + } + else + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) + energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] + + flangevin[i][2]*v[i][2]; +} + if (gjfflag){ double tmp[3]; for (int i = 0; i < nlocal; i++) @@ -946,9 +959,9 @@ void FixLangevin::end_of_step() } else{ if (atom->rmass) { - dtfm = 0.5 * dt / rmass[i]; + dtfm = force->ftm2v * 0.5 * dt / rmass[i]; } else { - dtfm = 0.5 * dt / mass[type[i]]; + dtfm = force->ftm2v * 0.5 * dt / mass[type[i]]; } v[i][0] = 0.5 * gjfsib*gjfsib*(v[i][0] + dtfm * f[i][0] / gjfa) + dtfm * 0.5 * (gjfsib * flangevin[i][0] - franprev[i][0]) + @@ -966,12 +979,6 @@ void FixLangevin::end_of_step() } } - if (tallyflag) - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit) - energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] + - flangevin[i][2]*v[i][2]; - energy += energy_onestep*update->dt; } From 3b54eb65387306fe889a1e210ad7c353bd6880ad Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Tue, 10 Sep 2019 15:41:09 -0700 Subject: [PATCH 26/48] finalized fix_langevin --- src/fix_langevin.cpp | 65 ++++++++++++++++++++++++++++---------------- src/fix_langevin.h | 1 - 2 files changed, 42 insertions(+), 24 deletions(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 7734989e35..2ed9d9477f 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -12,6 +12,9 @@ /* ---------------------------------------------------------------------- Contributing authors: Carolyn Phillips (U Mich), reservoir energy tally Aidan Thompson (SNL) GJF formulation + Charles Sievers & Niels Gronbech-Jensen (UC Davis) + updated GJF formulation and included + statistically correct 2GJ velocity ------------------------------------------------------------------------- */ #include "fix_langevin.h" @@ -207,7 +210,6 @@ int FixLangevin::setmask() { int mask = 0; if (gjfflag) mask |= INITIAL_INTEGRATE; - if (gjfflag) mask |= INITIAL_INTEGRATE_RESPA; mask |= POST_FORCE; mask |= POST_FORCE_RESPA; mask |= END_OF_STEP; @@ -302,6 +304,9 @@ void FixLangevin::init() if (strstr(update->integrate_style,"respa")) nlevels_respa = ((Respa *) update->integrate)->nlevels; + if (strstr(update->integrate_style,"respa") && gjfflag) + error->all(FLERR,"Fix langevin gjf and respa are not compatible"); + if (gjfflag) gjfa = (1.0-update->dt/2.0/t_period)/(1.0+update->dt/2.0/t_period); if (gjfflag) gjfsib = sqrt(1.0+update->dt/2.0/t_period); } @@ -377,9 +382,9 @@ void FixLangevin::setup(int vflag) v[i][0] += dtfm * f[i][0]; v[i][1] += dtfm * f[i][1]; v[i][2] += dtfm * f[i][2]; - lv[i][0] = f[i][0]; - lv[i][1] = f[i][1]; - lv[i][2] = f[i][2]; + lv[i][0] = v[i][0]; + lv[i][1] = v[i][1]; + lv[i][2] = v[i][2]; } // } else { @@ -399,12 +404,6 @@ void FixLangevin::setup(int vflag) /* ---------------------------------------------------------------------- */ -void FixLangevin::initial_integrate_respa(int vflag, int ilevel, int /* iloop */){ - if (ilevel == respa_level-1) initial_integrate(vflag); -} - -/* ---------------------------------------------------------------------- */ - void FixLangevin::initial_integrate(int /* vflag */) { double **v = atom->v; @@ -715,6 +714,12 @@ void FixLangevin::post_force_templated() f[i][1] += fdrag[1] + fran[1]; f[i][2] += fdrag[2] + fran[2]; + if (Tp_ZERO) { + fsum[0] += fran[0]; + fsum[1] += fran[1]; + fsum[2] += fran[2]; + } + if (Tp_TALLY) { if (Tp_GJF){ fdrag[0] = gamma1*lv[i][0]/gjfsib/gjfsib; @@ -733,11 +738,6 @@ void FixLangevin::post_force_templated() } - if (Tp_ZERO) { - fsum[0] += fran[0]; - fsum[1] += fran[1]; - fsum[2] += fran[2]; - } } } @@ -934,16 +934,21 @@ void FixLangevin::end_of_step() if (tallyflag){ if (gjfflag){ for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit) + if (mask[i] & groupbit) { + if (tbiasflag) + temperature->remove_bias(i, lv[i]); energy_onestep += flangevin[i][0]*lv[i][0] + flangevin[i][1]*lv[i][1] + flangevin[i][2]*lv[i][2]; + if (tbiasflag) + temperature->restore_bias(i, lv[i]); + } } else for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] + flangevin[i][2]*v[i][2]; -} + } if (gjfflag){ double tmp[3]; @@ -1043,11 +1048,25 @@ double FixLangevin::compute_scalar() if (update->ntimestep == update->beginstep) { energy_onestep = 0.0; - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit) - energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] + - flangevin[i][2]*v[i][2]; - energy = 0.5*energy_onestep*update->dt; + if (!gjfflag){ + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) + energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] + + flangevin[i][2]*v[i][2]; + energy = 0.5*energy_onestep*update->dt; + } + else{ + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit){ + if (tbiasflag) + temperature->remove_bias(i, lv[i]); + energy_onestep += flangevin[i][0]*lv[i][0] + flangevin[i][1]*lv[i][1] + + flangevin[i][2]*lv[i][2]; + if (tbiasflag) + temperature->restore_bias(i, lv[i]); + } + energy = -0.5*energy_onestep*update->dt; + } } // convert midstep energy back to previous fullstep energy @@ -1139,4 +1158,4 @@ int FixLangevin::unpack_exchange(int nlocal, double *buf) lv[nlocal][1] = buf[n++]; lv[nlocal][2] = buf[n++]; return n; -} \ No newline at end of file +} diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 5abfa53288..2ef1489273 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -29,7 +29,6 @@ namespace LAMMPS_NS { int setmask(); void init(); void setup(int); - void initial_integrate_respa(int, int, int); virtual void initial_integrate(int); virtual void post_force(int); void post_force_respa(int, int, int); From e34b7840d580afba067642d3f74b8386cf736354 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Tue, 10 Sep 2019 15:53:32 -0700 Subject: [PATCH 27/48] Updated documentation and added MD results --- doc/src/fix_langevin.txt | 53 +++++++++++++----- .../argon_kinetic_energy.pdf | Bin 0 -> 57606 bytes .../argon_kinetic_energy_fluctuations.pdf | Bin 0 -> 57374 bytes .../argon_potential_energy.pdf | Bin 0 -> 56655 bytes .../argon_potential_energy_fluctuations.pdf | Bin 0 -> 54630 bytes .../guaiacol_kinetic_energy.pdf | Bin 0 -> 43676 bytes .../guaiacol_kinetic_energy_fluctuations.pdf | Bin 0 -> 43786 bytes .../guaiacol_potential_energy.pdf | Bin 0 -> 43634 bytes ...guaiacol_potential_energy_fluctuations.pdf | Bin 0 -> 43267 bytes 9 files changed, 40 insertions(+), 13 deletions(-) create mode 100644 examples/gjf/molecular_dynamics_results/argon_kinetic_energy.pdf create mode 100644 examples/gjf/molecular_dynamics_results/argon_kinetic_energy_fluctuations.pdf create mode 100644 examples/gjf/molecular_dynamics_results/argon_potential_energy.pdf create mode 100644 examples/gjf/molecular_dynamics_results/argon_potential_energy_fluctuations.pdf create mode 100644 examples/gjf/molecular_dynamics_results/guaiacol_kinetic_energy.pdf create mode 100644 examples/gjf/molecular_dynamics_results/guaiacol_kinetic_energy_fluctuations.pdf create mode 100644 examples/gjf/molecular_dynamics_results/guaiacol_potential_energy.pdf create mode 100644 examples/gjf/molecular_dynamics_results/guaiacol_potential_energy_fluctuations.pdf diff --git a/doc/src/fix_langevin.txt b/doc/src/fix_langevin.txt index 861eed4a6f..1e50b3a8ba 100644 --- a/doc/src/fix_langevin.txt +++ b/doc/src/fix_langevin.txt @@ -217,6 +217,10 @@ the particles. As described below, this energy can then be printed out or added to the potential energy of the system to monitor energy conservation. +NOTE: this accumulated energy does NOT include kinetic energy removed +by the {zero} flag. LAMMPS will print a warning when both options are +active. + The keyword {zero} can be used to eliminate drift due to the thermostat. Because the random forces on different atoms are independent, they do not sum exactly to zero. As a result, this fix @@ -232,21 +236,34 @@ The keyword {gjf} can be used to run the "Gronbech-Jensen/Farago described in the papers cited below, the purpose of this method is to enable longer timesteps to be used (up to the numerical stability limit of the integrator), while still producing the correct Boltzmann -distribution of atom positions. It is implemented within LAMMPS, by -changing how the random force is applied so that it is composed of -the average of two random forces representing half-contributions from -the previous and current time intervals. +distribution of atom positions. -In common with all methods based on Verlet integration, the -discretized velocities generated by this method in conjunction with -velocity-Verlet time integration are not exactly conjugate to the -positions. As a result the temperature (computed from the discretized -velocities) will be systematically lower than the target temperature, -by a small amount which grows with the timestep. Nonetheless, the -distribution of atom positions will still be consistent with the +The current implementation provides the user with the option to output +the velocity in one of two forms: {vfull} or {vhalf}, which replaces +the outdated option {yes}. The {gjf} option {vfull} outputs the on-site +velocity given in "Gronbech-Jensen/Farago"_#Gronbech-Jensen; this velocity +is shown to be systematically lower than the target temperature by a small +amount, which grows quadratically with the timestep. +The {gjf} option {vhalf} outputs the 2GJ half-step velocity given in +"Gronbech Jensen/Gronbech-Jensen"_#2Gronbech-Jensen; this velocity is shown +to not have any linear statistical errors for any stable time step. +An overview of statistically correct Boltzmann and Maxwell-Boltzmann +sampling of true on-site and true half-step velocities is given in +"Gronbech-Jensen_#1Gronbech-Jensen. +Regardless of the choice of output velocity, the sampling of the configurational +distribution of atom positions is the same, and linearly consistent with the target temperature. -As an example of using the {gjf} keyword, for molecules containing C-H +An example of a reason why to use the {gjf} keyword is the freedom to take a larger time step, +up to the stability limit, while maintaining robust statistics. It is crucial to +recall that while the equilibrium statistics is appropriately sampled, the correct dynamics +of the trajectories may not be for large time steps, as is the case for all thermostats. +All thermostats provide good statistics and dynamics for small time steps. +The 2GJ half-step velocity {vhalf} samples the correct velocity distribution for the {gjf} trajectory. +Results of simulations using the {gjf} option with both {vfull} and {vhalf} compared to +other available thermostats are shown in the LAMMPS directory: examples/gjf. + +As an example of why to use the {gjf} keyword, for molecules containing C-H bonds, configurational properties generated with dt = 2.5 fs and tdamp = 100 fs are indistinguishable from dt = 0.5 fs. Because the velocity distribution systematically decreases with increasing timestep, the @@ -255,6 +272,7 @@ velocity distribution, such as the velocity auto-correlation function (VACF). In this example, the velocity distribution at dt = 2.5fs generates an average temperature of 220 K, instead of 300 K. + :line Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are @@ -312,7 +330,8 @@ This fix can ramp its target temperature over multiple runs, using the This fix is not invoked during "energy minimization"_minimize.html. -[Restrictions:] none +[Restrictions:] For {gjf} do not choose damp=dt/2. {gjf} is not compatible +with run_style respa. [Related commands:] @@ -337,3 +356,11 @@ types, tally = no, zero = no, gjf = no. [(Gronbech-Jensen)] Gronbech-Jensen and Farago, Mol Phys, 111, 983 (2013); Gronbech-Jensen, Hayre, and Farago, Comp Phys Comm, 185, 524 (2014) + +:link(2Gronbech-Jensen) +[(Gronbech-Jensen)] Gronbech Jensen and Gronbech-Jensen, Mol Phys, 117, 2511 +(2019) + +:link(1Gronbech-Jensen) +[(Gronbech-Jensen)] Gronbech-Jensen, Mol Phys (2019); +https://doi.org/10.1080/00268976.2019.1662506 diff --git a/examples/gjf/molecular_dynamics_results/argon_kinetic_energy.pdf b/examples/gjf/molecular_dynamics_results/argon_kinetic_energy.pdf new file mode 100644 index 0000000000000000000000000000000000000000..6943609f33f30f3ab2fbfd5dc4bcf4a904c9d30b GIT binary patch literal 57606 zcmagFQ+TGq(l#2~m^gW3+r}GC%!zGV6Wg|(iJeSr+cqY)`OmENeb>Ja_P+K(cXd}) zcUAYnQ}uNBO|Bp+PS4E13P(P0czbwOdY3mdFa*a2U;@|~TEg-10T^XWY|Wg_0qlQS zN&rT23u|W+$G_Ctz}ZC9#K_Lr1Rx*)=j7~YVqgR34%(DGT3s~ivi(eZz@~54uTe48?+0bYh`hL3nz*FhR z_W4(%;C1)sR+<_x9I&sv!Q;*LDBrpYEOQ?e|*2wJ)FNXdkYV(DnW2 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zxyPY`_(5bTow5#=k~##X*Gt(;X-X;V>4t1`=j4c=EXgrE`AYnj{NRq48BQI((i64N zjZo&$nJ0$0E<`gFUO0S|Ubx?batGw*@j!SeHaO2}XX^$RbhEML{|_$ri>Uk+&gWujt*r+%gnM{8AY6f9kRVt@P!#xx zPu|TzuP|?y0+v{(Sm?pyJR~zt8TOIE2 zi}0}V1PcFc`hvl9H17Ua{WYcg|I07t=K;6HQkcS6X!SoAP)t-5JDx4@e>4#Y1cc4@ z>jJv|t$`q7P%OXrZ%q`6rBQ#=K-lH_U4w{;{m~Z-kYdaHZ9H-D-}4HCA!6A3{_nWI zTL0D{P+{=zeLilR}6$jMSs_XCH{;P`?C%)G0{KfB8J^Fzl{fhLjDg;Tmt*U_*WeesEGLQc_C17 zENA*#oCN3>qWZ7C*!zK{pMTfH{|`+<;`cZau*4rZu-YGMAOZpXa%280FIK}6xW8-I z$^5B_{a%L%1pL3(-pj+%!5QuW_{AIRIRs$078dQjk3e_1i zP|8Zw+FHa)LKM3RM8&XY3=4z6U{RoGAAz(O22Jrt6`5)@p(+m4h`fC%4K!imk M05@(ZX)6Q%AFAg=K>z>% literal 0 HcmV?d00001 From 3df5321e0045dfd934a5c1dedf4d5c54b1845b42 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Tue, 10 Sep 2019 16:56:31 -0700 Subject: [PATCH 28/48] Fixed extraneous paragraph in doc/src/fix_langevin.tct --- doc/src/fix_langevin.txt | 10 ---------- 1 file changed, 10 deletions(-) diff --git a/doc/src/fix_langevin.txt b/doc/src/fix_langevin.txt index 1e50b3a8ba..c681b315f1 100644 --- a/doc/src/fix_langevin.txt +++ b/doc/src/fix_langevin.txt @@ -263,16 +263,6 @@ The 2GJ half-step velocity {vhalf} samples the correct velocity distribution for Results of simulations using the {gjf} option with both {vfull} and {vhalf} compared to other available thermostats are shown in the LAMMPS directory: examples/gjf. -As an example of why to use the {gjf} keyword, for molecules containing C-H -bonds, configurational properties generated with dt = 2.5 fs and tdamp -= 100 fs are indistinguishable from dt = 0.5 fs. Because the velocity -distribution systematically decreases with increasing timestep, the -method should not be used to generate properties that depend on the -velocity distribution, such as the velocity auto-correlation function -(VACF). In this example, the velocity distribution at dt = 2.5fs -generates an average temperature of 220 K, instead of 300 K. - - :line Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are From 90296b76e38eb8c9fe28101b33e0b2eb8b99c57f Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Tue, 10 Sep 2019 17:11:49 -0700 Subject: [PATCH 29/48] Added a readme to the md results folder --- examples/gjf/molecular_dynamics_results/README.md | 5 +++++ 1 file changed, 5 insertions(+) create mode 100644 examples/gjf/molecular_dynamics_results/README.md diff --git a/examples/gjf/molecular_dynamics_results/README.md b/examples/gjf/molecular_dynamics_results/README.md new file mode 100644 index 0000000000..cd3fe81b53 --- /dev/null +++ b/examples/gjf/molecular_dynamics_results/README.md @@ -0,0 +1,5 @@ +# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE + +## GJF-2GJ THERMOSTAT + +This directory contain a series of graphs, which contain the results from numermous molecular dynamics simulations. All simulations are run in the NVT ensemble. Two systems are reported, guaiacol and argon. The damping parameter and the timestep are varied. Also the temperature is varied for argon. GJF U is the half-step velocity and GJF V is the onsite velocity. GJF U and GJF V represent exactly the same configurational statistics. From 7aab3797b33537284bff940291121652ba756bf5 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Tue, 10 Sep 2019 17:14:44 -0700 Subject: [PATCH 30/48] Updated MD results readme --- examples/gjf/molecular_dynamics_results/README.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/examples/gjf/molecular_dynamics_results/README.md b/examples/gjf/molecular_dynamics_results/README.md index cd3fe81b53..70f80e3e56 100644 --- a/examples/gjf/molecular_dynamics_results/README.md +++ b/examples/gjf/molecular_dynamics_results/README.md @@ -1,5 +1,5 @@ -# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE +# LAMMPS GJF-2GJ MOLECULAR DYNAMICS RESULTS ## GJF-2GJ THERMOSTAT -This directory contain a series of graphs, which contain the results from numermous molecular dynamics simulations. All simulations are run in the NVT ensemble. Two systems are reported, guaiacol and argon. The damping parameter and the timestep are varied. Also the temperature is varied for argon. GJF U is the half-step velocity and GJF V is the onsite velocity. GJF U and GJF V represent exactly the same configurational statistics. +This directory contains a series of graphs, which display the results from numermous molecular dynamics simulations. All simulations are run in the NVT ensemble. Two systems are reported, guaiacol and argon. The damping parameter and the timestep are varied. Also the temperature is varied for argon. GJF U is the half-step velocity (vhalf) and GJF V is the onsite velocity (vfull). GJF U and GJF V represent exactly the same configurational statistics. From 1e8e34f33d6544c8667ea6b7a6263f129e5ff74a Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Tue, 10 Sep 2019 17:34:49 -0700 Subject: [PATCH 31/48] appended fix_langevin.txt documentation --- doc/src/fix_langevin.txt | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/doc/src/fix_langevin.txt b/doc/src/fix_langevin.txt index c681b315f1..382c2360d9 100644 --- a/doc/src/fix_langevin.txt +++ b/doc/src/fix_langevin.txt @@ -263,6 +263,13 @@ The 2GJ half-step velocity {vhalf} samples the correct velocity distribution for Results of simulations using the {gjf} option with both {vfull} and {vhalf} compared to other available thermostats are shown in the LAMMPS directory: examples/gjf. +This updated implementation of the {gjf} thermostat includes the choice between +outputting either the on-site {vfull} or half-step {vhalf} velocity. The on-site +velocity has been updated to be the GJF on-site velocity, and the half-step +velocity is the statistically correct 2GJ velocity. The implementation +also takes advantage of Gaussian distributed random numbers in order to achieve +correct fluctuations. + :line Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are From a948a34f8a4397053bc71dda4d909e6cef5584f2 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Thu, 12 Sep 2019 16:34:15 -0700 Subject: [PATCH 32/48] added false positive, removed graphs from examples, updated langevin kokkos, improved diff readability in langevin --- .gitignore | 3 - doc/utils/sphinx-config/false_positives.txt | 1 + .../gjf/molecular_dynamics_results/README.md | 5 - .../argon_kinetic_energy.pdf | Bin 57606 -> 0 bytes .../argon_kinetic_energy_fluctuations.pdf | Bin 57374 -> 0 bytes .../argon_potential_energy.pdf | Bin 56655 -> 0 bytes .../argon_potential_energy_fluctuations.pdf | Bin 54630 -> 0 bytes .../guaiacol_kinetic_energy.pdf | Bin 43676 -> 0 bytes .../guaiacol_kinetic_energy_fluctuations.pdf | Bin 43786 -> 0 bytes .../guaiacol_potential_energy.pdf | Bin 43634 -> 0 bytes ...guaiacol_potential_energy_fluctuations.pdf | Bin 43267 -> 0 bytes src/KOKKOS/fix_langevin_kokkos.cpp | 178 ++++++++++++-- src/KOKKOS/fix_langevin_kokkos.h | 51 ++++ src/fix_langevin.cpp | 232 +++++++++--------- src/fix_langevin.h | 141 +++++++---- 15 files changed, 420 insertions(+), 191 deletions(-) delete mode 100644 examples/gjf/molecular_dynamics_results/README.md delete mode 100644 examples/gjf/molecular_dynamics_results/argon_kinetic_energy.pdf delete mode 100644 examples/gjf/molecular_dynamics_results/argon_kinetic_energy_fluctuations.pdf delete mode 100644 examples/gjf/molecular_dynamics_results/argon_potential_energy.pdf delete mode 100644 examples/gjf/molecular_dynamics_results/argon_potential_energy_fluctuations.pdf delete mode 100644 examples/gjf/molecular_dynamics_results/guaiacol_kinetic_energy.pdf delete mode 100644 examples/gjf/molecular_dynamics_results/guaiacol_kinetic_energy_fluctuations.pdf delete mode 100644 examples/gjf/molecular_dynamics_results/guaiacol_potential_energy.pdf delete mode 100644 examples/gjf/molecular_dynamics_results/guaiacol_potential_energy_fluctuations.pdf diff --git a/.gitignore b/.gitignore index 3e4ebcda98..f9dda49da6 100644 --- a/.gitignore +++ b/.gitignore @@ -43,6 +43,3 @@ Thumbs.db /Makefile /cmake_install.cmake /lmp - -#python example -/example/python/gjf_python diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 6d5112b4c7..e99d690153 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2269,6 +2269,7 @@ qoffload qopenmp qoverride qtb +quadratically quadrupolar Quant quartic diff --git a/examples/gjf/molecular_dynamics_results/README.md b/examples/gjf/molecular_dynamics_results/README.md deleted file mode 100644 index 70f80e3e56..0000000000 --- a/examples/gjf/molecular_dynamics_results/README.md +++ /dev/null @@ -1,5 +0,0 @@ -# LAMMPS GJF-2GJ MOLECULAR DYNAMICS RESULTS - -## GJF-2GJ THERMOSTAT - -This directory contains a series of graphs, which display the results from numermous molecular dynamics simulations. All simulations are run in the NVT ensemble. Two systems are reported, guaiacol and argon. The damping parameter and the timestep are varied. Also the temperature is varied for argon. GJF U is the half-step velocity (vhalf) and GJF V is the onsite velocity (vfull). 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zP|8Zw+FHa)LKM3RM8&XY3=4z6U{RoGAAz(O22Jrt6`5)@p(+m4h`fC%4K!imk M05@(ZX)6Q%AFAg=K>z>% diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp index 651f790a25..8ec51ffa71 100644 --- a/src/KOKKOS/fix_langevin_kokkos.cpp +++ b/src/KOKKOS/fix_langevin_kokkos.cpp @@ -11,20 +11,23 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "fix_langevin_kokkos.h" #include +#include +#include +#include "fix_langevin_kokkos.h" #include "atom_masks.h" #include "atom_kokkos.h" #include "force.h" -#include "group.h" #include "update.h" +#include "respa.h" #include "error.h" #include "memory_kokkos.h" +#include "group.h" +#include "random_mars.h" #include "compute.h" #include "comm.h" #include "modify.h" #include "input.h" -#include "region.h" #include "variable.h" using namespace LAMMPS_NS; @@ -61,7 +64,6 @@ FixLangevinKokkos::FixLangevinKokkos(LAMMPS *lmp, int narg, char **a k_ratio.template modify(); if(gjfflag){ - nvalues = 3; grow_arrays(atomKK->nmax); atom->add_callback(0); // initialize franprev to zero @@ -69,8 +71,12 @@ FixLangevinKokkos::FixLangevinKokkos(LAMMPS *lmp, int narg, char **a franprev[i][0] = 0.0; franprev[i][1] = 0.0; franprev[i][2] = 0.0; + lv[i][0] = 0.0; + lv[i][1] = 0.0; + lv[i][2] = 0.0; } k_franprev.template modify(); + k_lv.template modify(); } if(zeroflag){ k_fsumall = tdual_double_1d_3n("langevin:fsumall"); @@ -94,6 +100,7 @@ FixLangevinKokkos::~FixLangevinKokkos() memoryKK->destroy_kokkos(k_ratio,ratio); memoryKK->destroy_kokkos(k_flangevin,flangevin); if(gjfflag) memoryKK->destroy_kokkos(k_franprev,franprev); + if(gjfflag) memoryKK->destroy_kokkos(k_lv,lv); memoryKK->destroy_kokkos(k_tforce,tforce); } @@ -107,6 +114,11 @@ void FixLangevinKokkos::init() error->all(FLERR,"Fix langevin omega is not yet implemented with kokkos"); if(ascale) error->all(FLERR,"Fix langevin angmom is not yet implemented with kokkos"); + if(gjfflag && tbiasflag) + error->all(FLERR,"Fix langevin gjf + tbias is not yet implemented with kokkos"); + if(gjfflag && tbiasflag) + error->warning(FLERR,"Fix langevin gjf + kokkos is not implemented with random gaussians," + " this may cause errors in kinetic fluctuations"); // prefactors are modified in the init k_gfactor1.template modify(); @@ -121,6 +133,42 @@ void FixLangevinKokkos::grow_arrays(int nmax) memoryKK->grow_kokkos(k_franprev,franprev,nmax,3,"langevin:franprev"); d_franprev = k_franprev.template view(); h_franprev = k_franprev.template view(); + memoryKK->grow_kokkos(k_lv,lv,nmax,3,"langevin:lv"); + d_lv = k_lv.template view(); + h_lv = k_lv.template view(); +} + +/* ---------------------------------------------------------------------- + allow for both per-type and per-atom mass +------------------------------------------------------------------------- */ + +template +void FixLangevinKokkos::initial_integrate(int vflag) +{ + atomKK->sync(execution_space,datamask_read); + atomKK->modified(execution_space,datamask_modify); + + v = atomKK->k_v.view(); + f = atomKK->k_f.view(); + int nlocal = atomKK->nlocal; + if (igroup == atomKK->firstgroup) nlocal = atomKK->nfirst; + + FixLangevinKokkosInitialIntegrateFunctor functor(this); + Kokkos::parallel_for(nlocal,functor); +} + +template +KOKKOS_INLINE_FUNCTION +void FixLangevinKokkos::initial_integrate_item(int i) const +{ + if (mask[i] & groupbit) { + f(i,0) /= gjfa; + f(i,1) /= gjfa; + f(i,2) /= gjfa; + v(i,0) = d_lv(i,0); + v(i,1) = d_lv(i,1); + v(i,2) = d_lv(i,2); + } } /* ---------------------------------------------------------------------- */ @@ -140,6 +188,7 @@ void FixLangevinKokkos::post_force(int vflag) k_gfactor2.template sync(); k_ratio.template sync(); if(gjfflag) k_franprev.template sync(); + if(gjfflag) k_lv.template sync(); boltz = force->boltz; dt = update->dt; @@ -177,7 +226,7 @@ void FixLangevinKokkos::post_force(int vflag) atomKK->sync(temperature->execution_space,temperature->datamask_read); temperature->compute_scalar(); temperature->remove_bias_all(); // modifies velocities - // if temeprature compute is kokkosized host-devcie comm won't be needed + // if temeprature compute is kokkosized host-device comm won't be needed atomKK->modified(temperature->execution_space,temperature->datamask_modify); atomKK->sync(execution_space,temperature->datamask_modify); } @@ -481,6 +530,7 @@ void FixLangevinKokkos::post_force(int vflag) // set modify flags for the views modified in post_force functor if (gjfflag) k_franprev.template modify(); + if (gjfflag) k_lv.template modify(); if (tallyflag) k_flangevin.template modify(); // set total force to zero @@ -550,6 +600,10 @@ FSUM FixLangevinKokkos::post_force_item(int i) const } if (Tp_GJF) { + d_lv(i,0) = gjfsib*v(i,0); + d_lv(i,1) = gjfsib*v(i,1); + d_lv(i,2) = gjfsib*v(i,2); + fswap = 0.5*(fran[0]+d_franprev(i,0)); d_franprev(i,0) = fran[0]; fran[0] = fswap; @@ -560,15 +614,15 @@ FSUM FixLangevinKokkos::post_force_item(int i) const d_franprev(i,2) = fran[2]; fran[2] = fswap; - fdrag[0] *= gjffac; - fdrag[1] *= gjffac; - fdrag[2] *= gjffac; - fran[0] *= gjffac; - fran[1] *= gjffac; - fran[2] *= gjffac; - f(i,0) *= gjffac; - f(i,1) *= gjffac; - f(i,2) *= gjffac; + fdrag[0] *= gjfa; + fdrag[1] *= gjfa; + fdrag[2] *= gjfa; + fran[0] *= gjfa; + fran[1] *= gjfa; + fran[2] *= gjfa; + f(i,0) *= gjfa; + f(i,1) *= gjfa; + f(i,2) *= gjfa; } f(i,0) += fdrag[0] + fran[0]; @@ -576,6 +630,17 @@ FSUM FixLangevinKokkos::post_force_item(int i) const f(i,2) += fdrag[2] + fran[2]; if (Tp_TALLY) { + if (Tp_GJF){ + fdrag[0] = gamma1*d_lv(i,0)/gjfsib/gjfsib; + fdrag[1] = gamma1*d_lv(i,1)/gjfsib/gjfsib; + fdrag[2] = gamma1*d_lv(i,2)/gjfsib/gjfsib; + fswap = (2*fran[0]/gjfa - d_franprev(i,0))/gjfsib; + fran[0] = fswap; + fswap = (2*fran[1]/gjfa - d_franprev(i,1))/gjfsib; + fran[1] = fswap; + fswap = (2*fran[2]/gjfa - d_franprev(i,2))/gjfsib; + fran[2] = fswap; + } d_flangevin(i,0) = fdrag[0] + fran[0]; d_flangevin(i,1) = fdrag[1] + fran[1]; d_flangevin(i,2) = fdrag[2] + fran[2]; @@ -719,9 +784,10 @@ double FixLangevinKokkos::compute_energy_item(int i) const template void FixLangevinKokkos::end_of_step() { - if (!tallyflag) return; + if (!tallyflag && !gjfflag) return; v = atomKK->k_v.template view(); + f = atomKK->k_f.template view(); mask = atomKK->k_mask.template view(); atomKK->sync(execution_space,V_MASK | MASK_MASK); @@ -733,9 +799,81 @@ void FixLangevinKokkos::end_of_step() FixLangevinKokkosTallyEnergyFunctor tally_functor(this); Kokkos::parallel_reduce(nlocal,tally_functor,energy_onestep); + if (gjfflag){ + if (rmass.data()) { + FixLangevinKokkosEndOfStepFunctor functor(this); + Kokkos::parallel_for(nlocal,functor); + } else { + mass = atomKK->k_mass.view(); + FixLangevinKokkosEndOfStepFunctor functor(this); + Kokkos::parallel_for(nlocal,functor); + } + } + energy += energy_onestep*update->dt; } +template +KOKKOS_INLINE_FUNCTION +void FixLangevinKokkos::end_of_step_item(int i) const { + double tmp[3]; + if (mask[i] & groupbit) { + const double dtfm = force->ftm2v * 0.5 * dt / mass[type[i]]; + tmp[0] = v(i,0); + tmp[1] = v(i,1); + tmp[2] = v(i,2); + if (!fsflag){ + v(i,0) = d_lv(i,0); + v(i,1) = d_lv(i,1); + v(i,2) = d_lv(i,2); + } else { + v(i,0) = 0.5 * gjfsib * gjfsib * (v(i,0) + dtfm * f(i,0) / gjfa) + + dtfm * 0.5 * (gjfsib * d_flangevin(i,0) - d_franprev(i,0)) + + (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,0); + v(i,1) = 0.5 * gjfsib * gjfsib * (v(i,1) + dtfm * f(i,1) / gjfa) + + dtfm * 0.5 * (gjfsib * d_flangevin(i,0) - d_franprev(i,1)) + + (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,1); + v(i,2) = 0.5 * gjfsib * gjfsib * (v(i,2) + dtfm * f(i,2) / gjfa) + + dtfm * 0.5 * (gjfsib * d_flangevin(i,0) - d_franprev(i,2)) + + (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,2); + } + d_lv(i,0) = tmp[0]; + d_lv(i,1) = tmp[1]; + d_lv(i,2) = tmp[2]; + } +} + +template +KOKKOS_INLINE_FUNCTION +void FixLangevinKokkos::end_of_step_rmass_item(int i) const +{ + double tmp[3]; + if (mask[i] & groupbit) { + const double dtfm = force->ftm2v * 0.5 * dt / rmass[i]; + tmp[0] = v(i,0); + tmp[1] = v(i,1); + tmp[2] = v(i,2); + if (!fsflag){ + v(i,0) = d_lv(i,0); + v(i,1) = d_lv(i,1); + v(i,2) = d_lv(i,2); + } else { + v(i,0) = 0.5 * gjfsib * gjfsib * (v(i,0) + dtfm * f(i,0) / gjfa) + + dtfm * 0.5 * (gjfsib * d_flangevin(i,0) - d_franprev(i,0)) + + (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,0); + v(i,1) = 0.5 * gjfsib * gjfsib * (v(i,1) + dtfm * f(i,1) / gjfa) + + dtfm * 0.5 * (gjfsib * d_flangevin(i,1) - d_franprev(i,1)) + + (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,1); + v(i,2) = 0.5 * gjfsib * gjfsib * (v(i,2) + dtfm * f(i,2) / gjfa) + + dtfm * 0.5 * (gjfsib * d_flangevin(i,2) - d_franprev(i,2)) + + (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,2); + } + d_lv(i,0) = tmp[0]; + d_lv(i,1) = tmp[1]; + d_lv(i,2) = tmp[2]; + } +} + /* ---------------------------------------------------------------------- copy values within local atom-based array ------------------------------------------------------------------------- */ @@ -743,10 +881,15 @@ void FixLangevinKokkos::end_of_step() template void FixLangevinKokkos::copy_arrays(int i, int j, int delflag) { - for (int m = 0; m < nvalues; m++) - h_franprev(j,m) = h_franprev(i,m); + h_franprev(j,0) = h_franprev(i,0); + h_franprev(j,1) = h_franprev(i,1); + h_franprev(j,2) = h_franprev(i,2); + h_lv(j,0) = h_lv(i,0); + h_lv(j,1) = h_lv(i,1); + h_lv(j,2) = h_lv(i,2); k_franprev.template modify(); + k_lv.template modify(); } @@ -765,6 +908,7 @@ void FixLangevinKokkos::cleanup_copy() tforce = NULL; gjfflag = 0; franprev = NULL; + lv = NULL; id = style = NULL; vatom = NULL; } diff --git a/src/KOKKOS/fix_langevin_kokkos.h b/src/KOKKOS/fix_langevin_kokkos.h index 140fea81d6..4d27b34a7e 100644 --- a/src/KOKKOS/fix_langevin_kokkos.h +++ b/src/KOKKOS/fix_langevin_kokkos.h @@ -56,6 +56,9 @@ namespace LAMMPS_NS { template class FixLangevinKokkos; + template + class FixLangevinKokkosInitialIntegrateFunctor; + template class FixLangevinKokkosPostForceFunctor; @@ -72,6 +75,7 @@ namespace LAMMPS_NS { void cleanup_copy(); void init(); + void initial_integrate(int); void post_force(int); void reset_dt(); void grow_arrays(int); @@ -79,6 +83,12 @@ namespace LAMMPS_NS { double compute_scalar(); void end_of_step(); + KOKKOS_INLINE_FUNCTION + void initial_integrate_item(int) const; + + KOKKOS_INLINE_FUNCTION + void initial_integrate_rmass_item(int) const; + template KOKKOS_INLINE_FUNCTION @@ -90,14 +100,25 @@ namespace LAMMPS_NS { KOKKOS_INLINE_FUNCTION double compute_energy_item(int) const; + KOKKOS_INLINE_FUNCTION + void end_of_step_item(int) const; + + KOKKOS_INLINE_FUNCTION + void end_of_step_rmass_item(int) const; + private: class CommKokkos *commKK; typename ArrayTypes::t_float_1d rmass; + typename ArrayTypes::t_float_1d mass; typename ArrayTypes::tdual_double_2d k_franprev; typename ArrayTypes::t_double_2d d_franprev; HAT::t_double_2d h_franprev; + typename ArrayTypes::tdual_double_2d k_lv; + typename ArrayTypes::t_double_2d d_lv; + HAT::t_double_2d h_lv; + typename ArrayTypes::tdual_double_2d k_flangevin; typename ArrayTypes::t_double_2d d_flangevin; HAT::t_double_2d h_flangevin; @@ -130,6 +151,21 @@ namespace LAMMPS_NS { }; + template + struct FixLangevinKokkosInitialIntegrateFunctor { + typedef DeviceType device_type ; + FixLangevinKokkos c; + + FixLangevinKokkosInitialIntegrateFunctor(FixLangevinKokkos* c_ptr): + c(*c_ptr) {c.cleanup_copy();}; + + KOKKOS_INLINE_FUNCTION + void operator()(const int i) const { + c.initial_integrate_item(i); + } + }; + + template struct FixLangevinKokkosPostForceFunctor { @@ -207,6 +243,21 @@ namespace LAMMPS_NS { update += source; } }; + + template + struct FixLangevinKokkosEndOfStepFunctor { + typedef DeviceType device_type ; + FixLangevinKokkos c; + + FixLangevinKokkosEndOfStepFunctor(FixLangevinKokkos* c_ptr): + c(*c_ptr) {c.cleanup_copy();} + + KOKKOS_INLINE_FUNCTION + void operator()(const int i) const { + if (RMass) c.end_of_step_rmass_item(i); + else c.end_of_step_item(i); + } + }; } #endif diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 2ed9d9477f..62e31f567a 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -223,7 +223,7 @@ void FixLangevin::init() { if (gjfflag){ if (t_period*2 == update->dt) - error->all(FLERR,"Fix langevin gjf cannot have t_period equal to dt/2 at the start"); + error->all(FLERR,"Fix langevin gjf cannot have t_period equal to dt/2"); // warn if any integrate fix comes after this one int before = 1; @@ -440,124 +440,124 @@ void FixLangevin::post_force(int /*vflag*/) if (zeroflag) post_force_templated<1,1,1,1,1,1>(); else post_force_templated<1,1,1,1,1,0>(); else - if (zeroflag) post_force_templated<1,1,1,1,0,1>(); - else post_force_templated<1,1,1,1,0,0>(); + if (zeroflag) post_force_templated<1,1,1,1,0,1>(); + else post_force_templated<1,1,1,1,0,0>(); else - if (rmass) - if (zeroflag) post_force_templated<1,1,1,0,1,1>(); - else post_force_templated<1,1,1,0,1,0>(); + if (rmass) + if (zeroflag) post_force_templated<1,1,1,0,1,1>(); + else post_force_templated<1,1,1,0,1,0>(); + else + if (zeroflag) post_force_templated<1,1,1,0,0,1>(); + else post_force_templated<1,1,1,0,0,0>(); + else + if (tbiasflag == BIAS) + if (rmass) + if (zeroflag) post_force_templated<1,1,0,1,1,1>(); + else post_force_templated<1,1,0,1,1,0>(); + else + if (zeroflag) post_force_templated<1,1,0,1,0,1>(); + else post_force_templated<1,1,0,1,0,0>(); else - if (zeroflag) post_force_templated<1,1,1,0,0,1>(); - else post_force_templated<1,1,1,0,0,0>(); - else - if (tbiasflag == BIAS) - if (rmass) - if (zeroflag) post_force_templated<1,1,0,1,1,1>(); - else post_force_templated<1,1,0,1,1,0>(); + if (rmass) + if (zeroflag) post_force_templated<1,1,0,0,1,1>(); + else post_force_templated<1,1,0,0,1,0>(); + else + if (zeroflag) post_force_templated<1,1,0,0,0,1>(); + else post_force_templated<1,1,0,0,0,0>(); + else + if (tallyflag) + if (tbiasflag == BIAS) + if (rmass) + if (zeroflag) post_force_templated<1,0,1,1,1,1>(); + else post_force_templated<1,0,1,1,1,0>(); + else + if (zeroflag) post_force_templated<1,0,1,1,0,1>(); + else post_force_templated<1,0,1,1,0,0>(); else - if (zeroflag) post_force_templated<1,1,0,1,0,1>(); - else post_force_templated<1,1,0,1,0,0>(); + if (rmass) + if (zeroflag) post_force_templated<1,0,1,0,1,1>(); + else post_force_templated<1,0,1,0,1,0>(); + else + if (zeroflag) post_force_templated<1,0,1,0,0,1>(); + else post_force_templated<1,0,1,0,0,0>(); else - if (rmass) - if (zeroflag) post_force_templated<1,1,0,0,1,1>(); - else post_force_templated<1,1,0,0,1,0>(); - else - if (zeroflag) post_force_templated<1,1,0,0,0,1>(); - else post_force_templated<1,1,0,0,0,0>(); - else - if (tallyflag || fsflag) - if (tbiasflag == BIAS) - if (rmass) - if (zeroflag) post_force_templated<1,0,1,1,1,1>(); - else post_force_templated<1,0,1,1,1,0>(); + if (tbiasflag == BIAS) + if (rmass) + if (zeroflag) post_force_templated<1,0,0,1,1,1>(); + else post_force_templated<1,0,0,1,1,0>(); + else + if (zeroflag) post_force_templated<1,0,0,1,0,1>(); + else post_force_templated<1,0,0,1,0,0>(); else - if (zeroflag) post_force_templated<1,0,1,1,0,1>(); - else post_force_templated<1,0,1,1,0,0>(); - else - if (rmass) - if (zeroflag) post_force_templated<1,0,1,0,1,1>(); - else post_force_templated<1,0,1,0,1,0>(); - else - if (zeroflag) post_force_templated<1,0,1,0,0,1>(); - else post_force_templated<1,0,1,0,0,0>(); - else - if (tbiasflag == BIAS) - if (rmass) - if (zeroflag) post_force_templated<1,0,0,1,1,1>(); - else post_force_templated<1,0,0,1,1,0>(); - else - if (zeroflag) post_force_templated<1,0,0,1,0,1>(); - else post_force_templated<1,0,0,1,0,0>(); - else - if (rmass) - if (zeroflag) post_force_templated<1,0,0,0,1,1>(); - else post_force_templated<1,0,0,0,1,0>(); - else - if (zeroflag) post_force_templated<1,0,0,0,0,1>(); - else post_force_templated<1,0,0,0,0,0>(); + if (rmass) + if (zeroflag) post_force_templated<1,0,0,0,1,1>(); + else post_force_templated<1,0,0,0,1,0>(); + else + if (zeroflag) post_force_templated<1,0,0,0,0,1>(); + else post_force_templated<1,0,0,0,0,0>(); else - if (gjfflag) - if (tallyflag || fsflag) - if (tbiasflag == BIAS) - if (rmass) - if (zeroflag) post_force_templated<0,1,1,1,1,1>(); - else post_force_templated<0,1,1,1,1,0>(); + if (gjfflag) + if (tallyflag) + if (tbiasflag == BIAS) + if (rmass) + if (zeroflag) post_force_templated<0,1,1,1,1,1>(); + else post_force_templated<0,1,1,1,1,0>(); + else + if (zeroflag) post_force_templated<0,1,1,1,0,1>(); + else post_force_templated<0,1,1,1,0,0>(); else - if (zeroflag) post_force_templated<0,1,1,1,0,1>(); - else post_force_templated<0,1,1,1,0,0>(); + if (rmass) + if (zeroflag) post_force_templated<0,1,1,0,1,1>(); + else post_force_templated<0,1,1,0,1,0>(); + else + if (zeroflag) post_force_templated<0,1,1,0,0,1>(); + else post_force_templated<0,1,1,0,0,0>(); else - if (rmass) - if (zeroflag) post_force_templated<0,1,1,0,1,1>(); - else post_force_templated<0,1,1,0,1,0>(); + if (tbiasflag == BIAS) + if (rmass) + if (zeroflag) post_force_templated<0,1,0,1,1,1>(); + else post_force_templated<0,1,0,1,1,0>(); + else + if (zeroflag) post_force_templated<0,1,0,1,0,1>(); + else post_force_templated<0,1,0,1,0,0>(); + else + if (rmass) + if (zeroflag) post_force_templated<0,1,0,0,1,1>(); + else post_force_templated<0,1,0,0,1,0>(); + else + if (zeroflag) post_force_templated<0,1,0,0,0,1>(); + else post_force_templated<0,1,0,0,0,0>(); + else + if (tallyflag) + if (tbiasflag == BIAS) + if (rmass) + if (zeroflag) post_force_templated<0,0,1,1,1,1>(); + else post_force_templated<0,0,1,1,1,0>(); + else + if (zeroflag) post_force_templated<0,0,1,1,0,1>(); + else post_force_templated<0,0,1,1,0,0>(); + else + if (rmass) + if (zeroflag) post_force_templated<0,0,1,0,1,1>(); + else post_force_templated<0,0,1,0,1,0>(); + else + if (zeroflag) post_force_templated<0,0,1,0,0,1>(); + else post_force_templated<0,0,1,0,0,0>(); else - if (zeroflag) post_force_templated<0,1,1,0,0,1>(); - else post_force_templated<0,1,1,0,0,0>(); - else - if (tbiasflag == BIAS) - if (rmass) - if (zeroflag) post_force_templated<0,1,0,1,1,1>(); - else post_force_templated<0,1,0,1,1,0>(); - else - if (zeroflag) post_force_templated<0,1,0,1,0,1>(); - else post_force_templated<0,1,0,1,0,0>(); - else - if (rmass) - if (zeroflag) post_force_templated<0,1,0,0,1,1>(); - else post_force_templated<0,1,0,0,1,0>(); - else - if (zeroflag) post_force_templated<0,1,0,0,0,1>(); - else post_force_templated<0,1,0,0,0,0>(); - else - if (tallyflag || fsflag) - if (tbiasflag == BIAS) - if (rmass) - if (zeroflag) post_force_templated<0,0,1,1,1,1>(); - else post_force_templated<0,0,1,1,1,0>(); - else - if (zeroflag) post_force_templated<0,0,1,1,0,1>(); - else post_force_templated<0,0,1,1,0,0>(); - else - if (rmass) - if (zeroflag) post_force_templated<0,0,1,0,1,1>(); - else post_force_templated<0,0,1,0,1,0>(); - else - if (zeroflag) post_force_templated<0,0,1,0,0,1>(); - else post_force_templated<0,0,1,0,0,0>(); - else - if (tbiasflag == BIAS) - if (rmass) - if (zeroflag) post_force_templated<0,0,0,1,1,1>(); - else post_force_templated<0,0,0,1,1,0>(); - else - if (zeroflag) post_force_templated<0,0,0,1,0,1>(); - else post_force_templated<0,0,0,1,0,0>(); - else - if (rmass) - if (zeroflag) post_force_templated<0,0,0,0,1,1>(); - else post_force_templated<0,0,0,0,1,0>(); - else - if (zeroflag) post_force_templated<0,0,0,0,0,1>(); - else post_force_templated<0,0,0,0,0,0>(); + if (tbiasflag == BIAS) + if (rmass) + if (zeroflag) post_force_templated<0,0,0,1,1,1>(); + else post_force_templated<0,0,0,1,1,0>(); + else + if (zeroflag) post_force_templated<0,0,0,1,0,1>(); + else post_force_templated<0,0,0,1,0,0>(); + else + if (rmass) + if (zeroflag) post_force_templated<0,0,0,0,1,1>(); + else post_force_templated<0,0,0,0,1,0>(); + else + if (zeroflag) post_force_templated<0,0,0,0,0,1>(); + else post_force_templated<0,0,0,0,0,0>(); } /* ---------------------------------------------------------------------- */ @@ -572,7 +572,7 @@ void FixLangevin::post_force_respa(int vflag, int ilevel, int /*iloop*/) ------------------------------------------------------------------------- */ template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY, - int Tp_BIAS, int Tp_RMASS, int Tp_ZERO > + int Tp_BIAS, int Tp_RMASS, int Tp_ZERO > void FixLangevin::post_force_templated() { double gamma1,gamma2; @@ -802,9 +802,9 @@ void FixLangevin::compute_target() input->variable->compute_atom(tvar,igroup,tforce,1,0); for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) - if (tforce[i] < 0.0) - error->one(FLERR, - "Fix langevin variable returned negative temperature"); + if (tforce[i] < 0.0) + error->one(FLERR, + "Fix langevin variable returned negative temperature"); } modify->addstep_compute(update->ntimestep + 1); } @@ -1001,8 +1001,8 @@ void FixLangevin::reset_dt() if (atom->mass) { for (int i = 1; i <= atom->ntypes; i++) { gfactor2[i] = sqrt(atom->mass[i]) * - sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / - force->ftm2v; + sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / + force->ftm2v; gfactor2[i] *= 1.0/sqrt(ratio[i]); } } diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 2ef1489273..3ffccb3be1 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -2,10 +2,12 @@ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov + Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. + See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ @@ -22,63 +24,63 @@ FixStyle(langevin,FixLangevin) namespace LAMMPS_NS { - class FixLangevin : public Fix { - public: - FixLangevin(class LAMMPS *, int, char **); - virtual ~FixLangevin(); - int setmask(); - void init(); - void setup(int); - virtual void initial_integrate(int); - virtual void post_force(int); - void post_force_respa(int, int, int); - virtual void end_of_step(); - void reset_target(double); - void reset_dt(); - int modify_param(int, char **); - virtual double compute_scalar(); - double memory_usage(); - virtual void *extract(const char *, int &); - void grow_arrays(int); - void copy_arrays(int, int, int); - int pack_exchange(int, double *); - int unpack_exchange(int, double *); +class FixLangevin : public Fix { + public: + FixLangevin(class LAMMPS *, int, char **); + virtual ~FixLangevin(); + int setmask(); + void init(); + void setup(int); + virtual void initial_integrate(int); + virtual void post_force(int); + void post_force_respa(int, int, int); + virtual void end_of_step(); + void reset_target(double); + void reset_dt(); + int modify_param(int, char **); + virtual double compute_scalar(); + double memory_usage(); + virtual void *extract(const char *, int &); + void grow_arrays(int); + void copy_arrays(int, int, int); + int pack_exchange(int, double *); + int unpack_exchange(int, double *); - protected: - int gjfflag,fsflag,oflag,tallyflag,zeroflag,tbiasflag; - int flangevin_allocated; - double ascale; - double t_start,t_stop,t_period,t_target; - double *gfactor1,*gfactor2,*ratio; - double energy,energy_onestep; - double tsqrt; - int tstyle,tvar; - double gjfa, gjfsib; //gjf a and gjf sqrt inverse b - char *tstr; + protected: + int gjfflag,fsflag,oflag,tallyflag,zeroflag,tbiasflag; + int flangevin_allocated; + double ascale; + double t_start,t_stop,t_period,t_target; + double *gfactor1,*gfactor2,*ratio; + double energy,energy_onestep; + double tsqrt; + int tstyle,tvar; + double gjfa, gjfsib; //gjf a and gjf sqrt inverse b + char *tstr; - class AtomVecEllipsoid *avec; + class AtomVecEllipsoid *avec; - int maxatom1,maxatom2; - double **flangevin; - double *tforce; - double **franprev; - double **lv; //half step velocity + int maxatom1,maxatom2; + double **flangevin; + double *tforce; + double **franprev; + double **lv; //half step velocity - char *id_temp; - class Compute *temperature; + char *id_temp; + class Compute *temperature; - int nlevels_respa; - class RanMars *random; - int seed; + int nlevels_respa; + class RanMars *random; + int seed; - template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY, - int Tp_BIAS, int Tp_RMASS, int Tp_ZERO > - void post_force_templated(); + template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY, + int Tp_BIAS, int Tp_RMASS, int Tp_ZERO > + void post_force_templated(); - void omega_thermostat(); - void angmom_thermostat(); - void compute_target(); - }; + void omega_thermostat(); + void angmom_thermostat(); + void compute_target(); +}; } @@ -86,35 +88,74 @@ namespace LAMMPS_NS { #endif /* ERROR/WARNING messages: + E: Illegal ... command + Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. + E: Fix langevin period must be > 0.0 + The time window for temperature relaxation must be > 0 + E: Fix langevin omega requires atom style sphere + Self-explanatory. + E: Fix langevin angmom requires atom style ellipsoid + Self-explanatory. + E: Variable name for fix langevin does not exist + Self-explanatory. + E: Variable for fix langevin is invalid style + It must be an equal-style variable. + E: Fix langevin omega requires extended particles + One of the particles has radius 0.0. + E: Fix langevin angmom requires extended particles + This fix option cannot be used with point particles. + E: Cannot zero Langevin force of 0 atoms + The group has zero atoms, so you cannot request its force be zeroed. + E: Fix langevin variable returned negative temperature + Self-explanatory. + E: Could not find fix_modify temperature ID + The compute ID for computing temperature does not exist. + E: Fix_modify temperature ID does not compute temperature + The compute ID assigned to the fix must compute temperature. + +E: Fix langevin gjf cannot have period equal to dt/2 + +If the period is equal to dt/2 then division by zero can happen. + +E: Fix langevin gjf should come before fix nve + +Self-explanatory + +E: Fix langevin gjf and respa are not compatible + +Self-explanatory + W: Group for fix_modify temp != fix group + The fix_modify command is specifying a temperature computation that computes a temperature on a different group of atoms than the fix itself operates on. This is probably not what you want to do. + */ From c26b1d183905b7738091fb240d052084c709e50c Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Thu, 12 Sep 2019 16:50:42 -0700 Subject: [PATCH 33/48] fixed indentations in fix_langevin.cpp --- src/fix_langevin.cpp | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 62e31f567a..25b4f83c37 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -2,10 +2,12 @@ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov + Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. + See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ @@ -49,9 +51,9 @@ enum{CONSTANT,EQUAL,ATOM}; /* ---------------------------------------------------------------------- */ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), - gjfflag(0), gfactor1(NULL), gfactor2(NULL), ratio(NULL), tstr(NULL), - flangevin(NULL), tforce(NULL), franprev(NULL), id_temp(NULL), random(NULL), lv(NULL) + Fix(lmp, narg, arg), + gjfflag(0), gfactor1(NULL), gfactor2(NULL), ratio(NULL), tstr(NULL), + flangevin(NULL), tforce(NULL), franprev(NULL), id_temp(NULL), random(NULL), lv(NULL) { if (narg < 7) error->all(FLERR,"Illegal fix langevin command"); @@ -169,7 +171,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : grow_arrays(atom->nmax); atom->add_callback(0); - // initialize franprev to zero + // initialize franprev to zero int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { @@ -737,7 +739,6 @@ void FixLangevin::post_force_templated() flangevin[i][2] = fdrag[2] + fran[2]; } - } } From 09b67946312d3b5be87a7b9844731fb6d7b15916 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Fri, 13 Sep 2019 23:25:48 -0700 Subject: [PATCH 34/48] Updated fix langevin errors and warnings as well as associated doc files. Updated fix langevin kokkos errors and warnings as well as associated doc files --- doc/src/Errors_messages.txt | 16 + doc/src/Errors_warnings.txt | 4 + doc/src/fix_langevin.txt | 9 +- fix_langevin_kokkos.cpp | 916 ++++++++++++++++++++++++++++++++++++ fix_langevin_kokkos.h | 293 ++++++++++++ src/fix_langevin.cpp | 31 +- src/fix_langevin.h | 2 +- 7 files changed, 1249 insertions(+), 22 deletions(-) create mode 100644 fix_langevin_kokkos.cpp create mode 100644 fix_langevin_kokkos.h diff --git a/doc/src/Errors_messages.txt b/doc/src/Errors_messages.txt index c131b10ec6..33593d4d53 100644 --- a/doc/src/Errors_messages.txt +++ b/doc/src/Errors_messages.txt @@ -4791,6 +4791,22 @@ Self-explanatory. :dd This fix option cannot be used with point particles. :dd +{Fix langevin gjf and respa are not compatible} :dt + +Self-explanatory. :dd + +{Fix langevin gjf cannot have period equal to dt/2} :dt + +If the period is equal to dt/2 then division by zero will happen. :dd + +{Fix langevin gjf should come before fix nve} :dt + +Self-explanatory. :dd + +{Fix langevin gjf with tbias is not yet implemented with kokkos} :dt + +This option is not yet available. :dd + {Fix langevin omega is not yet implemented with kokkos} :dt This option is not yet available. :dd diff --git a/doc/src/Errors_warnings.txt b/doc/src/Errors_warnings.txt index 9f346ba8c1..fbd857f162 100644 --- a/doc/src/Errors_warnings.txt +++ b/doc/src/Errors_warnings.txt @@ -248,6 +248,10 @@ included one or more of the following: kspace, triclinic, a hybrid pair style, an eam pair style, or no "single" function for the pair style. :dd +{Fix langevin gjf using random gaussians is not implemented with kokkos} :dt + +This will most likely cause errors in kinetic fluctuations. + {Fix property/atom mol or charge w/out ghost communication} :dt A model typically needs these properties defined for ghost atoms. :dd diff --git a/doc/src/fix_langevin.txt b/doc/src/fix_langevin.txt index 382c2360d9..203ff2298c 100644 --- a/doc/src/fix_langevin.txt +++ b/doc/src/fix_langevin.txt @@ -351,13 +351,10 @@ types, tally = no, zero = no, gjf = no. :link(Gronbech-Jensen) [(Gronbech-Jensen)] Gronbech-Jensen and Farago, Mol Phys, 111, 983 -(2013); Gronbech-Jensen, Hayre, and Farago, Comp Phys Comm, -185, 524 (2014) +(2013); Gronbech-Jensen, Hayre, and Farago, Comp Phys Comm, 185, 524 (2014) :link(2Gronbech-Jensen) -[(Gronbech-Jensen)] Gronbech Jensen and Gronbech-Jensen, Mol Phys, 117, 2511 -(2019) +[(Gronbech-Jensen)] Gronbech Jensen and Gronbech-Jensen, Mol Phys, 117, 2511 (2019) :link(1Gronbech-Jensen) -[(Gronbech-Jensen)] Gronbech-Jensen, Mol Phys (2019); -https://doi.org/10.1080/00268976.2019.1662506 +[(Gronbech-Jensen)] Gronbech-Jensen, Mol Phys (2019); https://doi.org/10.1080/00268976.2019.1662506 diff --git a/fix_langevin_kokkos.cpp b/fix_langevin_kokkos.cpp new file mode 100644 index 0000000000..0618631581 --- /dev/null +++ b/fix_langevin_kokkos.cpp @@ -0,0 +1,916 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + ------------------------------------------------------------------------- */ + +#include "fix_langevin_kokkos.h" +#include +#include "atom_masks.h" +#include "atom_kokkos.h" +#include "force.h" +#include "group.h" +#include "update.h" +#include "error.h" +#include "memory_kokkos.h" +#include "compute.h" +#include "comm.h" +#include "modify.h" +#include "input.h" +#include "region.h" +#include "variable.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +enum{NOBIAS,BIAS}; +enum{CONSTANT,EQUAL,ATOM}; +#define SINERTIA 0.4 // moment of inertia prefactor for sphere +#define EINERTIA 0.2 // moment of inertia prefactor for ellipsoid + +/* ---------------------------------------------------------------------- */ + +template +FixLangevinKokkos::FixLangevinKokkos(LAMMPS *lmp, int narg, char **arg) : + FixLangevin(lmp, narg, arg),rand_pool(seed + comm->me) +{ + kokkosable = 1; + atomKK = (AtomKokkos *) atom; + int ntypes = atomKK->ntypes; + + // allocate per-type arrays for force prefactors + memoryKK->create_kokkos(k_gfactor1,gfactor1,ntypes+1,"langevin:gfactor1"); + memoryKK->create_kokkos(k_gfactor2,gfactor2,ntypes+1,"langevin:gfactor2"); + memoryKK->create_kokkos(k_ratio,ratio,ntypes+1,"langevin:ratio"); + d_gfactor1 = k_gfactor1.template view(); + h_gfactor1 = k_gfactor1.template view(); + d_gfactor2 = k_gfactor2.template view(); + h_gfactor2 = k_gfactor2.template view(); + d_ratio = k_ratio.template view(); + h_ratio = k_ratio.template view(); + + // optional args + for (int i = 1; i <= ntypes; i++) ratio[i] = 1.0; + k_ratio.template modify(); + + if(gjfflag){ + grow_arrays(atomKK->nmax); + atom->add_callback(0); + // initialize franprev to zero + for (int i = 0; i < atomKK->nlocal; i++) { + franprev[i][0] = 0.0; + franprev[i][1] = 0.0; + franprev[i][2] = 0.0; + lv[i][0] = 0.0; + lv[i][1] = 0.0; + lv[i][2] = 0.0; + } + k_franprev.template modify(); + k_lv.template modify(); + } + if(zeroflag){ + k_fsumall = tdual_double_1d_3n("langevin:fsumall"); + h_fsumall = k_fsumall.template view(); + d_fsumall = k_fsumall.template view(); + } + + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = V_MASK | F_MASK | MASK_MASK | RMASS_MASK | TYPE_MASK; + datamask_modify = F_MASK; + +} + +/* ---------------------------------------------------------------------- */ + +template +FixLangevinKokkos::~FixLangevinKokkos() +{ + memoryKK->destroy_kokkos(k_gfactor1,gfactor1); + memoryKK->destroy_kokkos(k_gfactor2,gfactor2); + memoryKK->destroy_kokkos(k_ratio,ratio); + memoryKK->destroy_kokkos(k_flangevin,flangevin); + if(gjfflag) memoryKK->destroy_kokkos(k_franprev,franprev); + if(gjfflag) memoryKK->destroy_kokkos(k_lv,lv); + memoryKK->destroy_kokkos(k_tforce,tforce); +} + +/* ---------------------------------------------------------------------- */ + +template +void FixLangevinKokkos::init() +{ + FixLangevin::init(); + if(oflag) + error->all(FLERR,"Fix langevin omega is not yet implemented with kokkos"); + if(ascale) + error->all(FLERR,"Fix langevin angmom is not yet implemented with kokkos"); + if(gjfflag && tbiasflag) + error->all(FLERR,"Fix langevin gjf + tbias is not yet implemented with kokkos"); + if(gjfflag && tbiasflag) + error->warning(FLERR,"Fix langevin gjf + kokkos is not implemented with random gaussians"); + + // prefactors are modified in the init + k_gfactor1.template modify(); + k_gfactor2.template modify(); +} + +/* ---------------------------------------------------------------------- */ + +template +void FixLangevinKokkos::grow_arrays(int nmax) +{ + memoryKK->grow_kokkos(k_franprev,franprev,nmax,3,"langevin:franprev"); + d_franprev = k_franprev.template view(); + h_franprev = k_franprev.template view(); + memoryKK->grow_kokkos(k_lv,lv,nmax,3,"langevin:lv"); + d_lv = k_lv.template view(); + h_lv = k_lv.template view(); +} + +/* ---------------------------------------------------------------------- */ + +template +void FixLangevinKokkos::initial_integrate(int vflag) +{ + atomKK->sync(execution_space,datamask_read); + atomKK->modified(execution_space,datamask_modify); + + v = atomKK->k_v.view(); + f = atomKK->k_f.view(); + int nlocal = atomKK->nlocal; + if (igroup == atomKK->firstgroup) nlocal = atomKK->nfirst; + + FixLangevinKokkosInitialIntegrateFunctor functor(this); + Kokkos::parallel_for(nlocal,functor); +} + +template +KOKKOS_INLINE_FUNCTION +void FixLangevinKokkos::initial_integrate_item(int i) const +{ + if (mask[i] & groupbit) { + f(i,0) /= gjfa; + f(i,1) /= gjfa; + f(i,2) /= gjfa; + v(i,0) = d_lv(i,0); + v(i,1) = d_lv(i,1); + v(i,2) = d_lv(i,2); + } +} + +/* ---------------------------------------------------------------------- */ + +template +void FixLangevinKokkos::post_force(int vflag) +{ + // sync the device views which might have been modified on host + atomKK->sync(execution_space,datamask_read); + rmass = atomKK->k_rmass.view(); + f = atomKK->k_f.template view(); + v = atomKK->k_v.template view(); + type = atomKK->k_type.template view(); + mask = atomKK->k_mask.template view(); + + k_gfactor1.template sync(); + k_gfactor2.template sync(); + k_ratio.template sync(); + if(gjfflag) k_franprev.template sync(); + if(gjfflag) k_lv.template sync(); + + boltz = force->boltz; + dt = update->dt; + mvv2e = force->mvv2e; + ftm2v = force->ftm2v; + fran_prop_const = sqrt(24.0*boltz/t_period/dt/mvv2e); + + compute_target(); // modifies tforce vector, hence sync here + k_tforce.template sync(); + + double fsum[3],fsumall[3]; + bigint count; + int nlocal = atomKK->nlocal; + + if (zeroflag) { + fsum[0] = fsum[1] = fsum[2] = 0.0; + count = group->count(igroup); + if (count == 0) + error->all(FLERR,"Cannot zero Langevin force of 0 atoms"); + } + + // reallocate flangevin if necessary + if (tallyflag) { + if (nlocal > maxatom1) { + memoryKK->destroy_kokkos(k_flangevin,flangevin); + maxatom1 = atomKK->nmax; + memoryKK->create_kokkos(k_flangevin,flangevin,maxatom1,3,"langevin:flangevin"); + d_flangevin = k_flangevin.template view(); + h_flangevin = k_flangevin.template view(); + } + } + + // account for bias velocity + if(tbiasflag == BIAS){ + atomKK->sync(temperature->execution_space,temperature->datamask_read); + temperature->compute_scalar(); + temperature->remove_bias_all(); // modifies velocities + // if temeprature compute is kokkosized host-device comm won't be needed + atomKK->modified(temperature->execution_space,temperature->datamask_modify); + atomKK->sync(execution_space,temperature->datamask_modify); + } + + // compute langevin force in parallel on the device + FSUM s_fsum; + if (tstyle == ATOM) + if (gjfflag) + if (tallyflag) + if (tbiasflag == BIAS) + if (rmass.data()) + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (rmass.data()) + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (tbiasflag == BIAS) + if (rmass.data()) + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (rmass.data()) + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (tallyflag) + if (tbiasflag == BIAS) + if (rmass.data()) + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (rmass.data()) + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (tbiasflag == BIAS) + if (rmass.data()) + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (rmass.data()) + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (gjfflag) + if (tallyflag) + if (tbiasflag == BIAS) + if (rmass.data()) + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (rmass.data()) + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (tbiasflag == BIAS) + if (rmass.data()) + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (rmass.data()) + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (tallyflag) + if (tbiasflag == BIAS) + if (rmass.data()) + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (rmass.data()) + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (tbiasflag == BIAS) + if (rmass.data()) + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (rmass.data()) + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + else + if (zeroflag) { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); + } else { + FixLangevinKokkosPostForceFunctor post_functor(this); + Kokkos::parallel_for(nlocal,post_functor); + } + + + if(tbiasflag == BIAS){ + atomKK->sync(temperature->execution_space,temperature->datamask_read); + temperature->restore_bias_all(); // modifies velocities + atomKK->modified(temperature->execution_space,temperature->datamask_modify); + atomKK->sync(execution_space,temperature->datamask_modify); + } + + // set modify flags for the views modified in post_force functor + if (gjfflag) k_franprev.template modify(); + if (gjfflag) k_lv.template modify(); + if (tallyflag) k_flangevin.template modify(); + + // set total force to zero + if (zeroflag) { + fsum[0] = s_fsum.fx; fsum[1] = s_fsum.fy; fsum[2] = s_fsum.fz; + MPI_Allreduce(fsum,fsumall,3,MPI_DOUBLE,MPI_SUM,world); + h_fsumall(0) = fsumall[0]/count; + h_fsumall(1) = fsumall[1]/count; + h_fsumall(2) = fsumall[2]/count; + k_fsumall.template modify(); + k_fsumall.template sync(); + // set total force zero in parallel on the device + FixLangevinKokkosZeroForceFunctor zero_functor(this); + Kokkos::parallel_for(nlocal,zero_functor); + } + // f is modified by both post_force and zero_force functors + atomKK->modified(execution_space,datamask_modify); + + // thermostat omega and angmom + // if (oflag) omega_thermostat(); + // if (ascale) angmom_thermostat(); + +} + +/* ---------------------------------------------------------------------- */ + +template +template +KOKKOS_INLINE_FUNCTION +FSUM FixLangevinKokkos::post_force_item(int i) const +{ + FSUM fsum; + double fdrag[3],fran[3]; + double gamma1,gamma2; + double fswap; + double tsqrt_t = tsqrt; + + if (mask[i] & groupbit) { + rand_type rand_gen = rand_pool.get_state(); + if(Tp_TSTYLEATOM) tsqrt_t = sqrt(d_tforce[i]); + if(Tp_RMASS){ + gamma1 = -rmass[i] / t_period / ftm2v; + gamma2 = sqrt(rmass[i]) * fran_prop_const / ftm2v; + gamma1 *= 1.0/d_ratio[type[i]]; + gamma2 *= 1.0/sqrt(d_ratio[type[i]]) * tsqrt_t; + } else { + gamma1 = d_gfactor1[type[i]]; + gamma2 = d_gfactor2[type[i]] * tsqrt_t; + } + + fran[0] = gamma2 * (rand_gen.drand() - 0.5); //(random->uniform()-0.5); + fran[1] = gamma2 * (rand_gen.drand() - 0.5); //(random->uniform()-0.5); + fran[2] = gamma2 * (rand_gen.drand() - 0.5); //(random->uniform()-0.5); + + if(Tp_BIAS){ + fdrag[0] = gamma1*v(i,0); + fdrag[1] = gamma1*v(i,1); + fdrag[2] = gamma1*v(i,2); + if (v(i,0) == 0.0) fran[0] = 0.0; + if (v(i,1) == 0.0) fran[1] = 0.0; + if (v(i,2) == 0.0) fran[2] = 0.0; + } else { + fdrag[0] = gamma1*v(i,0); + fdrag[1] = gamma1*v(i,1); + fdrag[2] = gamma1*v(i,2); + } + + if (Tp_GJF) { + d_lv(i,0) = gjfsib*v(i,0); + d_lv(i,1) = gjfsib*v(i,1); + d_lv(i,2) = gjfsib*v(i,2); + + fswap = 0.5*(fran[0]+d_franprev(i,0)); + d_franprev(i,0) = fran[0]; + fran[0] = fswap; + fswap = 0.5*(fran[1]+d_franprev(i,1)); + d_franprev(i,1) = fran[1]; + fran[1] = fswap; + fswap = 0.5*(fran[2]+d_franprev(i,2)); + d_franprev(i,2) = fran[2]; + fran[2] = fswap; + + fdrag[0] *= gjfa; + fdrag[1] *= gjfa; + fdrag[2] *= gjfa; + fran[0] *= gjfa; + fran[1] *= gjfa; + fran[2] *= gjfa; + f(i,0) *= gjfa; + f(i,1) *= gjfa; + f(i,2) *= gjfa; + } + + f(i,0) += fdrag[0] + fran[0]; + f(i,1) += fdrag[1] + fran[1]; + f(i,2) += fdrag[2] + fran[2]; + + if (Tp_TALLY) { + if (Tp_GJF){ + fdrag[0] = gamma1*d_lv(i,0)/gjfsib/gjfsib; + fdrag[1] = gamma1*d_lv(i,1)/gjfsib/gjfsib; + fdrag[2] = gamma1*d_lv(i,2)/gjfsib/gjfsib; + fswap = (2*fran[0]/gjfa - d_franprev(i,0))/gjfsib; + fran[0] = fswap; + fswap = (2*fran[1]/gjfa - d_franprev(i,1))/gjfsib; + fran[1] = fswap; + fswap = (2*fran[2]/gjfa - d_franprev(i,2))/gjfsib; + fran[2] = fswap; + } + d_flangevin(i,0) = fdrag[0] + fran[0]; + d_flangevin(i,1) = fdrag[1] + fran[1]; + d_flangevin(i,2) = fdrag[2] + fran[2]; + } + + if (Tp_ZERO) { + fsum.fx = fran[0]; + fsum.fy = fran[1]; + fsum.fz = fran[2]; + } + rand_pool.free_state(rand_gen); + } + + return fsum; +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void FixLangevinKokkos::zero_force_item(int i) const +{ + if (mask[i] & groupbit) { + f(i,0) -= d_fsumall[0]; + f(i,1) -= d_fsumall[1]; + f(i,2) -= d_fsumall[2]; + } + +} + +/* ---------------------------------------------------------------------- + set current t_target and t_sqrt + ------------------------------------------------------------------------- */ + +template +void FixLangevinKokkos::compute_target() +{ + atomKK->sync(Host, MASK_MASK); + mask = atomKK->k_mask.template view(); + int nlocal = atomKK->nlocal; + + double delta = update->ntimestep - update->beginstep; + if (delta != 0.0) delta /= update->endstep - update->beginstep; + + // if variable temp, evaluate variable, wrap with clear/add + // reallocate tforce array if necessary + + if (tstyle == CONSTANT) { + t_target = t_start + delta * (t_stop-t_start); + tsqrt = sqrt(t_target); + } else { + modify->clearstep_compute(); + if (tstyle == EQUAL) { + t_target = input->variable->compute_equal(tvar); + if (t_target < 0.0) + error->one(FLERR,"Fix langevin variable returned negative temperature"); + tsqrt = sqrt(t_target); + } else { + if (atom->nmax > maxatom2) { + maxatom2 = atom->nmax; + memoryKK->destroy_kokkos(k_tforce,tforce); + memoryKK->create_kokkos(k_tforce,tforce,maxatom2,"langevin:tforce"); + d_tforce = k_tforce.template view(); + h_tforce = k_tforce.template view(); + } + input->variable->compute_atom(tvar,igroup,tforce,1,0); // tforce is modified on host + k_tforce.template modify(); + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) + if (h_tforce[i] < 0.0) + error->one(FLERR, + "Fix langevin variable returned negative temperature"); + } + modify->addstep_compute(update->ntimestep + 1); + } +} + +/* ---------------------------------------------------------------------- */ + +template +void FixLangevinKokkos::reset_dt() +{ + if (atomKK->mass) { + for (int i = 1; i <= atomKK->ntypes; i++) { + h_gfactor2[i] = sqrt(atomKK->mass[i]) * + sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / + force->ftm2v; + h_gfactor2[i] *= 1.0/sqrt(h_ratio[i]); + } + k_gfactor2.template modify(); + } + +} + +/* ---------------------------------------------------------------------- */ + +template +double FixLangevinKokkos::compute_scalar() +{ + if (!tallyflag || flangevin == NULL) return 0.0; + + v = atomKK->k_v.template view(); + mask = atomKK->k_mask.template view(); + + // capture the very first energy transfer to thermal reservoir + + if (update->ntimestep == update->beginstep) { + energy_onestep = 0.0; + atomKK->sync(execution_space,V_MASK | MASK_MASK); + int nlocal = atomKK->nlocal; + k_flangevin.template sync(); + FixLangevinKokkosTallyEnergyFunctor scalar_functor(this); + Kokkos::parallel_reduce(nlocal,scalar_functor,energy_onestep); + energy = 0.5*energy_onestep*update->dt; + } + + // convert midstep energy back to previous fullstep energy + double energy_me = energy - 0.5*energy_onestep*update->dt; + double energy_all; + MPI_Allreduce(&energy_me,&energy_all,1,MPI_DOUBLE,MPI_SUM,world); + return -energy_all; +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +double FixLangevinKokkos::compute_energy_item(int i) const +{ + double energy; + if (mask[i] & groupbit) + energy = d_flangevin(i,0)*v(i,0) + d_flangevin(i,1)*v(i,1) + + d_flangevin(i,2)*v(i,2); + return energy; +} + +/* ---------------------------------------------------------------------- + tally energy transfer to thermal reservoir + ------------------------------------------------------------------------- */ + +template +void FixLangevinKokkos::end_of_step() +{ + if (!tallyflag && !gjfflag) return; + + v = atomKK->k_v.template view(); + f = atomKK->k_f.template view(); + mask = atomKK->k_mask.template view(); + + atomKK->sync(execution_space,V_MASK | MASK_MASK); + int nlocal = atomKK->nlocal; + + energy_onestep = 0.0; + + k_flangevin.template sync(); + FixLangevinKokkosTallyEnergyFunctor tally_functor(this); + Kokkos::parallel_reduce(nlocal,tally_functor,energy_onestep); + + if (gjfflag){ + if (rmass.data()) { + FixLangevinKokkosEndOfStepFunctor functor(this); + Kokkos::parallel_for(nlocal,functor); + } else { + mass = atomKK->k_mass.view(); + FixLangevinKokkosEndOfStepFunctor functor(this); + Kokkos::parallel_for(nlocal,functor); + } + } + + energy += energy_onestep*update->dt; +} + +template +KOKKOS_INLINE_FUNCTION +void FixLangevinKokkos::end_of_step_item(int i) const { + double tmp[3]; + if (mask[i] & groupbit) { + const double dtfm = force->ftm2v * 0.5 * dt / mass[type[i]]; + tmp[0] = v(i,0); + tmp[1] = v(i,1); + tmp[2] = v(i,2); + if (!fsflag){ + v(i,0) = d_lv(i,0); + v(i,1) = d_lv(i,1); + v(i,2) = d_lv(i,2); + } else { + v(i,0) = 0.5 * gjfsib * gjfsib * (v(i,0) + dtfm * f(i,0) / gjfa) + + dtfm * 0.5 * (gjfsib * d_flangevin(i,0) - d_franprev(i,0)) + + (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,0); + v(i,1) = 0.5 * gjfsib * gjfsib * (v(i,1) + dtfm * f(i,1) / gjfa) + + dtfm * 0.5 * (gjfsib * d_flangevin(i,0) - d_franprev(i,1)) + + (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,1); + v(i,2) = 0.5 * gjfsib * gjfsib * (v(i,2) + dtfm * f(i,2) / gjfa) + + dtfm * 0.5 * (gjfsib * d_flangevin(i,0) - d_franprev(i,2)) + + (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,2); + } + d_lv(i,0) = tmp[0]; + d_lv(i,1) = tmp[1]; + d_lv(i,2) = tmp[2]; + } +} + +template +KOKKOS_INLINE_FUNCTION +void FixLangevinKokkos::end_of_step_rmass_item(int i) const +{ + double tmp[3]; + if (mask[i] & groupbit) { + const double dtfm = force->ftm2v * 0.5 * dt / rmass[i]; + tmp[0] = v(i,0); + tmp[1] = v(i,1); + tmp[2] = v(i,2); + if (!fsflag){ + v(i,0) = d_lv(i,0); + v(i,1) = d_lv(i,1); + v(i,2) = d_lv(i,2); + } else { + v(i,0) = 0.5 * gjfsib * gjfsib * (v(i,0) + dtfm * f(i,0) / gjfa) + + dtfm * 0.5 * (gjfsib * d_flangevin(i,0) - d_franprev(i,0)) + + (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,0); + v(i,1) = 0.5 * gjfsib * gjfsib * (v(i,1) + dtfm * f(i,1) / gjfa) + + dtfm * 0.5 * (gjfsib * d_flangevin(i,1) - d_franprev(i,1)) + + (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,1); + v(i,2) = 0.5 * gjfsib * gjfsib * (v(i,2) + dtfm * f(i,2) / gjfa) + + dtfm * 0.5 * (gjfsib * d_flangevin(i,2) - d_franprev(i,2)) + + (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,2); + } + d_lv(i,0) = tmp[0]; + d_lv(i,1) = tmp[1]; + d_lv(i,2) = tmp[2]; + } +} + +/* ---------------------------------------------------------------------- + copy values within local atom-based array + ------------------------------------------------------------------------- */ + +template +void FixLangevinKokkos::copy_arrays(int i, int j, int delflag) +{ + h_franprev(j,0) = h_franprev(i,0); + h_franprev(j,1) = h_franprev(i,1); + h_franprev(j,2) = h_franprev(i,2); + h_lv(j,0) = h_lv(i,0); + h_lv(j,1) = h_lv(i,1); + h_lv(j,2) = h_lv(i,2); + + k_franprev.template modify(); + k_lv.template modify(); + +} + +/* ---------------------------------------------------------------------- */ + +template +void FixLangevinKokkos::cleanup_copy() +{ + random = NULL; + tstr = NULL; + gfactor1 = NULL; + gfactor2 = NULL; + ratio = NULL; + id_temp = NULL; + flangevin = NULL; + tforce = NULL; + gjfflag = 0; + franprev = NULL; + lv = NULL; + id = style = NULL; + vatom = NULL; +} + +namespace LAMMPS_NS { +template class FixLangevinKokkos; +#ifdef KOKKOS_ENABLE_CUDA +template class FixLangevinKokkos; +#endif +} + diff --git a/fix_langevin_kokkos.h b/fix_langevin_kokkos.h new file mode 100644 index 0000000000..a6d467dfd7 --- /dev/null +++ b/fix_langevin_kokkos.h @@ -0,0 +1,293 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + ------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(langevin/kk,FixLangevinKokkos) +FixStyle(langevin/kk/device,FixLangevinKokkos) +FixStyle(langevin/kk/host,FixLangevinKokkos) + +#else + +#ifndef LMP_FIX_LANGEVIN_KOKKOS_H +#define LMP_FIX_LANGEVIN_KOKKOS_H + +#include "fix_langevin.h" +#include "kokkos_type.h" +#include "Kokkos_Random.hpp" +#include "comm_kokkos.h" + +namespace LAMMPS_NS { + + struct s_FSUM { + double fx, fy, fz; + KOKKOS_INLINE_FUNCTION + s_FSUM() { + fx = fy = fz = 0.0; + } + KOKKOS_INLINE_FUNCTION + s_FSUM& operator+=(const s_FSUM &rhs){ + fx += rhs.fx; + fy += rhs.fy; + fz += rhs.fz; + return *this; + } + + KOKKOS_INLINE_FUNCTION + volatile s_FSUM& operator+=(const volatile s_FSUM &rhs) volatile { + fx += rhs.fx; + fy += rhs.fy; + fz += rhs.fz; + return *this; + } + }; + typedef s_FSUM FSUM; + + template + class FixLangevinKokkos; + + template + class FixLangevinKokkosInitialIntegrateFunctor; + + template + class FixLangevinKokkosPostForceFunctor; + + template class FixLangevinKokkosZeroForceFunctor; + + template class FixLangevinKokkosTallyEnergyFunctor; + + template + class FixLangevinKokkos : public FixLangevin { + public: + FixLangevinKokkos(class LAMMPS *, int, char **); + ~FixLangevinKokkos(); + + void cleanup_copy(); + void init(); + void initial_integrate(int); + void post_force(int); + void reset_dt(); + void grow_arrays(int); + void copy_arrays(int i, int j, int delflag); + double compute_scalar(); + void end_of_step(); + + KOKKOS_INLINE_FUNCTION + void initial_integrate_item(int) const; + + KOKKOS_INLINE_FUNCTION + void initial_integrate_rmass_item(int) const; + + template + KOKKOS_INLINE_FUNCTION + FSUM post_force_item(int) const; + + KOKKOS_INLINE_FUNCTION + void zero_force_item(int) const; + + KOKKOS_INLINE_FUNCTION + double compute_energy_item(int) const; + + KOKKOS_INLINE_FUNCTION + void end_of_step_item(int) const; + + KOKKOS_INLINE_FUNCTION + void end_of_step_rmass_item(int) const; + + private: + class CommKokkos *commKK; + + typename ArrayTypes::t_float_1d rmass; + typename ArrayTypes::t_float_1d mass; + typename ArrayTypes::tdual_double_2d k_franprev; + typename ArrayTypes::t_double_2d d_franprev; + HAT::t_double_2d h_franprev; + + typename ArrayTypes::tdual_double_2d k_lv; + typename ArrayTypes::t_double_2d d_lv; + HAT::t_double_2d h_lv; + + typename ArrayTypes::tdual_double_2d k_flangevin; + typename ArrayTypes::t_double_2d d_flangevin; + HAT::t_double_2d h_flangevin; + + typename ArrayTypes::tdual_double_1d k_tforce; + typename ArrayTypes::t_double_1d d_tforce; + HAT::t_double_1d h_tforce; + + typename ArrayTypes::t_v_array v; + typename ArrayTypes::t_f_array f; + typename ArrayTypes::t_int_1d type; + typename ArrayTypes::t_int_1d mask; + + typename ArrayTypes::tdual_double_1d k_gfactor1, k_gfactor2, k_ratio; + typename ArrayTypes::t_double_1d d_gfactor1, d_gfactor2, d_ratio; + HAT::t_double_1d h_gfactor1, h_gfactor2, h_ratio; + + typedef Kokkos::DualView + tdual_double_1d_3n; + tdual_double_1d_3n k_fsumall; + typename tdual_double_1d_3n::t_dev d_fsumall; + typename tdual_double_1d_3n::t_host h_fsumall; + + double boltz,dt,mvv2e,ftm2v,fran_prop_const; + + void compute_target(); + + Kokkos::Random_XorShift64_Pool rand_pool; + typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; + + }; + + template + struct FixLangevinKokkosInitialIntegrateFunctor { + typedef DeviceType device_type ; + FixLangevinKokkos c; + + FixLangevinKokkosInitialIntegrateFunctor(FixLangevinKokkos* c_ptr): + c(*c_ptr) {c.cleanup_copy();}; + + KOKKOS_INLINE_FUNCTION + void operator()(const int i) const { + c.initial_integrate_item(i); + } + }; + + + template + struct FixLangevinKokkosPostForceFunctor { + + typedef DeviceType device_type; + typedef FSUM value_type; + FixLangevinKokkos c; + + FixLangevinKokkosPostForceFunctor(FixLangevinKokkos* c_ptr): + c(*c_ptr) {} + ~FixLangevinKokkosPostForceFunctor(){c.cleanup_copy();} + + KOKKOS_INLINE_FUNCTION + void operator()(const int i) const { + c.template post_force_item(i); + } + + KOKKOS_INLINE_FUNCTION + void operator()(const int i, value_type &fsum) const { + + fsum += c.template post_force_item(i); + } + + KOKKOS_INLINE_FUNCTION + static void init(volatile value_type &update) { + update.fx = 0.0; + update.fy = 0.0; + update.fz = 0.0; + } + KOKKOS_INLINE_FUNCTION + static void join(volatile value_type &update, + const volatile value_type &source) { + update.fx += source.fx; + update.fy += source.fy; + update.fz += source.fz; + } + + }; + + template + struct FixLangevinKokkosZeroForceFunctor { + typedef DeviceType device_type ; + FixLangevinKokkos c; + + FixLangevinKokkosZeroForceFunctor(FixLangevinKokkos* c_ptr): + c(*c_ptr) {c.cleanup_copy();} + + KOKKOS_INLINE_FUNCTION + void operator()(const int i) const { + c.zero_force_item(i); + } + }; + + template + struct FixLangevinKokkosTallyEnergyFunctor { + typedef DeviceType device_type ; + FixLangevinKokkos c; + typedef double value_type; + FixLangevinKokkosTallyEnergyFunctor(FixLangevinKokkos* c_ptr): + c(*c_ptr) {c.cleanup_copy();} + + KOKKOS_INLINE_FUNCTION + void operator()(const int i, value_type &energy) const { + energy += c.compute_energy_item(i); + } + KOKKOS_INLINE_FUNCTION + static void init(volatile value_type &update) { + update = 0.0; + } + KOKKOS_INLINE_FUNCTION + static void join(volatile value_type &update, + const volatile value_type &source) { + update += source; + } + }; + + template + struct FixLangevinKokkosEndOfStepFunctor { + typedef DeviceType device_type ; + FixLangevinKokkos c; + + FixLangevinKokkosEndOfStepFunctor(FixLangevinKokkos* c_ptr): + c(*c_ptr) {c.cleanup_copy();} + + KOKKOS_INLINE_FUNCTION + void operator()(const int i) const { + if (RMass) c.end_of_step_rmass_item(i); + else c.end_of_step_item(i); + } + }; +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Fix langevin omega is not yet implemented with kokkos + +This option is not yet available. + +E: Fix langevin angmom is not yet implemented with kokkos + +This option is not yet available. + +E: Cannot zero Langevin force of 0 atoms + +The group has zero atoms, so you cannot request its force +be zeroed. + +E: Fix langevin variable returned negative temperature + +Self-explanatory. + +E: Fix langevin gjf with tbias is not yet implemented with kokkos + +This option is not yet available. + +W: Fix langevin gjf using random gaussians is not implemented with kokkos + +This will most likely cause errors in kinetic fluctuations. + +*/ diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 25b4f83c37..2d58f67a99 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -23,6 +23,7 @@ #include #include #include +#include #include "math_extra.h" #include "atom.h" #include "atom_vec_ellipsoid.h" @@ -53,7 +54,7 @@ enum{CONSTANT,EQUAL,ATOM}; FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), gjfflag(0), gfactor1(NULL), gfactor2(NULL), ratio(NULL), tstr(NULL), - flangevin(NULL), tforce(NULL), franprev(NULL), id_temp(NULL), random(NULL), lv(NULL) + flangevin(NULL), tforce(NULL), franprev(NULL), lv(NULL), id_temp(NULL), random(NULL) { if (narg < 7) error->all(FLERR,"Illegal fix langevin command"); @@ -232,7 +233,7 @@ void FixLangevin::init() int flag = 0; for (int i = 0; i < modify->nfix; i++) { if (strcmp(id,modify->fix[i]->id) == 0) before = 0; - else if ((modify->fmask[i] && strcmp(modify->fix[i]->style,"nve")==0) && before) flag = 1; + else if ((modify->fmask[i] && utils::strmatch(modify->fix[i]->style,"^nve")) && before) flag = 1; } if (flag && comm->me == 0) error->all(FLERR,"Fix langevin gjf should come before fix nve"); @@ -287,13 +288,13 @@ void FixLangevin::init() if (!atom->rmass) { for (int i = 1; i <= atom->ntypes; i++) { gfactor1[i] = -atom->mass[i] / t_period / force->ftm2v; - if (!gjfflag) + if (gjfflag) gfactor2[i] = sqrt(atom->mass[i]) * - sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / + sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) / force->ftm2v; else gfactor2[i] = sqrt(atom->mass[i]) * - sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) / + sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / force->ftm2v; gfactor1[i] *= 1.0/ratio[i]; gfactor2[i] *= 1.0/sqrt(ratio[i]); @@ -306,7 +307,7 @@ void FixLangevin::init() if (strstr(update->integrate_style,"respa")) nlevels_respa = ((Respa *) update->integrate)->nlevels; - if (strstr(update->integrate_style,"respa") && gjfflag) + if (utils::strmatch(update->integrate_style,"^respa") && gjfflag) error->all(FLERR,"Fix langevin gjf and respa are not compatible"); if (gjfflag) gjfa = (1.0-update->dt/2.0/t_period)/(1.0+update->dt/2.0/t_period); @@ -643,10 +644,10 @@ void FixLangevin::post_force_templated() if (Tp_TSTYLEATOM) tsqrt = sqrt(tforce[i]); if (Tp_RMASS) { gamma1 = -rmass[i] / t_period / ftm2v; - if (!Tp_GJF) - gamma2 = sqrt(rmass[i]) * sqrt(24.0*boltz/t_period/dt/mvv2e) / ftm2v; - else + if (Tp_GJF) gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v; + else + gamma2 = sqrt(rmass[i]) * sqrt(24.0*boltz/t_period/dt/mvv2e) / ftm2v; gamma1 *= 1.0/ratio[type[i]]; gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt; } else { @@ -654,16 +655,16 @@ void FixLangevin::post_force_templated() gamma2 = gfactor2[type[i]] * tsqrt; } - if (!Tp_GJF){ - fran[0] = gamma2*(random->uniform()-0.5); - fran[1] = gamma2*(random->uniform()-0.5); - fran[2] = gamma2*(random->uniform()-0.5); - } - else{ + if (Tp_GJF){ fran[0] = gamma2*random->gaussian(); fran[1] = gamma2*random->gaussian(); fran[2] = gamma2*random->gaussian(); } + else{ + fran[0] = gamma2*(random->uniform()-0.5); + fran[1] = gamma2*(random->uniform()-0.5); + fran[2] = gamma2*(random->uniform()-0.5); + } if (Tp_BIAS) { temperature->remove_bias(i,v[i]); diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 3ffccb3be1..349a9d2dd9 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -142,7 +142,7 @@ The compute ID assigned to the fix must compute temperature. E: Fix langevin gjf cannot have period equal to dt/2 -If the period is equal to dt/2 then division by zero can happen. +If the period is equal to dt/2 then division by zero will happen. E: Fix langevin gjf should come before fix nve From 0366a5aae9b00db923ed7eb6ab6c84a146aebc03 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Sat, 14 Sep 2019 00:13:05 -0700 Subject: [PATCH 35/48] Fix langevin changed to utils.h --- doc/src/fix_langevin.txt | 4 +++- src/fix_langevin.cpp | 2 +- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/doc/src/fix_langevin.txt b/doc/src/fix_langevin.txt index 203ff2298c..8dd143bdb7 100644 --- a/doc/src/fix_langevin.txt +++ b/doc/src/fix_langevin.txt @@ -327,7 +327,9 @@ This fix can ramp its target temperature over multiple runs, using the This fix is not invoked during "energy minimization"_minimize.html. -[Restrictions:] For {gjf} do not choose damp=dt/2. {gjf} is not compatible +[Restrictions:] + +For {gjf} do not choose damp=dt/2. {gjf} is not compatible with run_style respa. [Related commands:] diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 2d58f67a99..cd77883c76 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -23,7 +23,6 @@ #include #include #include -#include #include "math_extra.h" #include "atom.h" #include "atom_vec_ellipsoid.h" @@ -39,6 +38,7 @@ #include "memory.h" #include "error.h" #include "group.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace FixConst; From c1eff7d5761f9f54536066d8912a4416d3c8c7fa Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Sat, 14 Sep 2019 11:02:42 -0700 Subject: [PATCH 36/48] fix misplaced fix_langevin_kokkos --- fix_langevin_kokkos.cpp | 916 ----------------------------- fix_langevin_kokkos.h | 293 --------- src/KOKKOS/fix_langevin_kokkos.cpp | 16 +- src/KOKKOS/fix_langevin_kokkos.h | 8 + 4 files changed, 13 insertions(+), 1220 deletions(-) delete mode 100644 fix_langevin_kokkos.cpp delete mode 100644 fix_langevin_kokkos.h diff --git a/fix_langevin_kokkos.cpp b/fix_langevin_kokkos.cpp deleted file mode 100644 index 0618631581..0000000000 --- a/fix_langevin_kokkos.cpp +++ /dev/null @@ -1,916 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. - ------------------------------------------------------------------------- */ - -#include "fix_langevin_kokkos.h" -#include -#include "atom_masks.h" -#include "atom_kokkos.h" -#include "force.h" -#include "group.h" -#include "update.h" -#include "error.h" -#include "memory_kokkos.h" -#include "compute.h" -#include "comm.h" -#include "modify.h" -#include "input.h" -#include "region.h" -#include "variable.h" - -using namespace LAMMPS_NS; -using namespace FixConst; - -enum{NOBIAS,BIAS}; -enum{CONSTANT,EQUAL,ATOM}; -#define SINERTIA 0.4 // moment of inertia prefactor for sphere -#define EINERTIA 0.2 // moment of inertia prefactor for ellipsoid - -/* ---------------------------------------------------------------------- */ - -template -FixLangevinKokkos::FixLangevinKokkos(LAMMPS *lmp, int narg, char **arg) : - FixLangevin(lmp, narg, arg),rand_pool(seed + comm->me) -{ - kokkosable = 1; - atomKK = (AtomKokkos *) atom; - int ntypes = atomKK->ntypes; - - // allocate per-type arrays for force prefactors - memoryKK->create_kokkos(k_gfactor1,gfactor1,ntypes+1,"langevin:gfactor1"); - memoryKK->create_kokkos(k_gfactor2,gfactor2,ntypes+1,"langevin:gfactor2"); - memoryKK->create_kokkos(k_ratio,ratio,ntypes+1,"langevin:ratio"); - d_gfactor1 = k_gfactor1.template view(); - h_gfactor1 = k_gfactor1.template view(); - d_gfactor2 = k_gfactor2.template view(); - h_gfactor2 = k_gfactor2.template view(); - d_ratio = k_ratio.template view(); - h_ratio = k_ratio.template view(); - - // optional args - for (int i = 1; i <= ntypes; i++) ratio[i] = 1.0; - k_ratio.template modify(); - - if(gjfflag){ - grow_arrays(atomKK->nmax); - atom->add_callback(0); - // initialize franprev to zero - for (int i = 0; i < atomKK->nlocal; i++) { - franprev[i][0] = 0.0; - franprev[i][1] = 0.0; - franprev[i][2] = 0.0; - lv[i][0] = 0.0; - lv[i][1] = 0.0; - lv[i][2] = 0.0; - } - k_franprev.template modify(); - k_lv.template modify(); - } - if(zeroflag){ - k_fsumall = tdual_double_1d_3n("langevin:fsumall"); - h_fsumall = k_fsumall.template view(); - d_fsumall = k_fsumall.template view(); - } - - execution_space = ExecutionSpaceFromDevice::space; - datamask_read = V_MASK | F_MASK | MASK_MASK | RMASS_MASK | TYPE_MASK; - datamask_modify = F_MASK; - -} - -/* ---------------------------------------------------------------------- */ - -template -FixLangevinKokkos::~FixLangevinKokkos() -{ - memoryKK->destroy_kokkos(k_gfactor1,gfactor1); - memoryKK->destroy_kokkos(k_gfactor2,gfactor2); - memoryKK->destroy_kokkos(k_ratio,ratio); - memoryKK->destroy_kokkos(k_flangevin,flangevin); - if(gjfflag) memoryKK->destroy_kokkos(k_franprev,franprev); - if(gjfflag) memoryKK->destroy_kokkos(k_lv,lv); - memoryKK->destroy_kokkos(k_tforce,tforce); -} - -/* ---------------------------------------------------------------------- */ - -template -void FixLangevinKokkos::init() -{ - FixLangevin::init(); - if(oflag) - error->all(FLERR,"Fix langevin omega is not yet implemented with kokkos"); - if(ascale) - error->all(FLERR,"Fix langevin angmom is not yet implemented with kokkos"); - if(gjfflag && tbiasflag) - error->all(FLERR,"Fix langevin gjf + tbias is not yet implemented with kokkos"); - if(gjfflag && tbiasflag) - error->warning(FLERR,"Fix langevin gjf + kokkos is not implemented with random gaussians"); - - // prefactors are modified in the init - k_gfactor1.template modify(); - k_gfactor2.template modify(); -} - -/* ---------------------------------------------------------------------- */ - -template -void FixLangevinKokkos::grow_arrays(int nmax) -{ - memoryKK->grow_kokkos(k_franprev,franprev,nmax,3,"langevin:franprev"); - d_franprev = k_franprev.template view(); - h_franprev = k_franprev.template view(); - memoryKK->grow_kokkos(k_lv,lv,nmax,3,"langevin:lv"); - d_lv = k_lv.template view(); - h_lv = k_lv.template view(); -} - -/* ---------------------------------------------------------------------- */ - -template -void FixLangevinKokkos::initial_integrate(int vflag) -{ - atomKK->sync(execution_space,datamask_read); - atomKK->modified(execution_space,datamask_modify); - - v = atomKK->k_v.view(); - f = atomKK->k_f.view(); - int nlocal = atomKK->nlocal; - if (igroup == atomKK->firstgroup) nlocal = atomKK->nfirst; - - FixLangevinKokkosInitialIntegrateFunctor functor(this); - Kokkos::parallel_for(nlocal,functor); -} - -template -KOKKOS_INLINE_FUNCTION -void FixLangevinKokkos::initial_integrate_item(int i) const -{ - if (mask[i] & groupbit) { - f(i,0) /= gjfa; - f(i,1) /= gjfa; - f(i,2) /= gjfa; - v(i,0) = d_lv(i,0); - v(i,1) = d_lv(i,1); - v(i,2) = d_lv(i,2); - } -} - -/* ---------------------------------------------------------------------- */ - -template -void FixLangevinKokkos::post_force(int vflag) -{ - // sync the device views which might have been modified on host - atomKK->sync(execution_space,datamask_read); - rmass = atomKK->k_rmass.view(); - f = atomKK->k_f.template view(); - v = atomKK->k_v.template view(); - type = atomKK->k_type.template view(); - mask = atomKK->k_mask.template view(); - - k_gfactor1.template sync(); - k_gfactor2.template sync(); - k_ratio.template sync(); - if(gjfflag) k_franprev.template sync(); - if(gjfflag) k_lv.template sync(); - - boltz = force->boltz; - dt = update->dt; - mvv2e = force->mvv2e; - ftm2v = force->ftm2v; - fran_prop_const = sqrt(24.0*boltz/t_period/dt/mvv2e); - - compute_target(); // modifies tforce vector, hence sync here - k_tforce.template sync(); - - double fsum[3],fsumall[3]; - bigint count; - int nlocal = atomKK->nlocal; - - if (zeroflag) { - fsum[0] = fsum[1] = fsum[2] = 0.0; - count = group->count(igroup); - if (count == 0) - error->all(FLERR,"Cannot zero Langevin force of 0 atoms"); - } - - // reallocate flangevin if necessary - if (tallyflag) { - if (nlocal > maxatom1) { - memoryKK->destroy_kokkos(k_flangevin,flangevin); - maxatom1 = atomKK->nmax; - memoryKK->create_kokkos(k_flangevin,flangevin,maxatom1,3,"langevin:flangevin"); - d_flangevin = k_flangevin.template view(); - h_flangevin = k_flangevin.template view(); - } - } - - // account for bias velocity - if(tbiasflag == BIAS){ - atomKK->sync(temperature->execution_space,temperature->datamask_read); - temperature->compute_scalar(); - temperature->remove_bias_all(); // modifies velocities - // if temeprature compute is kokkosized host-device comm won't be needed - atomKK->modified(temperature->execution_space,temperature->datamask_modify); - atomKK->sync(execution_space,temperature->datamask_modify); - } - - // compute langevin force in parallel on the device - FSUM s_fsum; - if (tstyle == ATOM) - if (gjfflag) - if (tallyflag) - if (tbiasflag == BIAS) - if (rmass.data()) - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (rmass.data()) - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (tbiasflag == BIAS) - if (rmass.data()) - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (rmass.data()) - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (tallyflag) - if (tbiasflag == BIAS) - if (rmass.data()) - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (rmass.data()) - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (tbiasflag == BIAS) - if (rmass.data()) - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (rmass.data()) - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (gjfflag) - if (tallyflag) - if (tbiasflag == BIAS) - if (rmass.data()) - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (rmass.data()) - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (tbiasflag == BIAS) - if (rmass.data()) - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (rmass.data()) - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (tallyflag) - if (tbiasflag == BIAS) - if (rmass.data()) - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (rmass.data()) - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (tbiasflag == BIAS) - if (rmass.data()) - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (rmass.data()) - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - else - if (zeroflag) { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } else { - FixLangevinKokkosPostForceFunctor post_functor(this); - Kokkos::parallel_for(nlocal,post_functor); - } - - - if(tbiasflag == BIAS){ - atomKK->sync(temperature->execution_space,temperature->datamask_read); - temperature->restore_bias_all(); // modifies velocities - atomKK->modified(temperature->execution_space,temperature->datamask_modify); - atomKK->sync(execution_space,temperature->datamask_modify); - } - - // set modify flags for the views modified in post_force functor - if (gjfflag) k_franprev.template modify(); - if (gjfflag) k_lv.template modify(); - if (tallyflag) k_flangevin.template modify(); - - // set total force to zero - if (zeroflag) { - fsum[0] = s_fsum.fx; fsum[1] = s_fsum.fy; fsum[2] = s_fsum.fz; - MPI_Allreduce(fsum,fsumall,3,MPI_DOUBLE,MPI_SUM,world); - h_fsumall(0) = fsumall[0]/count; - h_fsumall(1) = fsumall[1]/count; - h_fsumall(2) = fsumall[2]/count; - k_fsumall.template modify(); - k_fsumall.template sync(); - // set total force zero in parallel on the device - FixLangevinKokkosZeroForceFunctor zero_functor(this); - Kokkos::parallel_for(nlocal,zero_functor); - } - // f is modified by both post_force and zero_force functors - atomKK->modified(execution_space,datamask_modify); - - // thermostat omega and angmom - // if (oflag) omega_thermostat(); - // if (ascale) angmom_thermostat(); - -} - -/* ---------------------------------------------------------------------- */ - -template -template -KOKKOS_INLINE_FUNCTION -FSUM FixLangevinKokkos::post_force_item(int i) const -{ - FSUM fsum; - double fdrag[3],fran[3]; - double gamma1,gamma2; - double fswap; - double tsqrt_t = tsqrt; - - if (mask[i] & groupbit) { - rand_type rand_gen = rand_pool.get_state(); - if(Tp_TSTYLEATOM) tsqrt_t = sqrt(d_tforce[i]); - if(Tp_RMASS){ - gamma1 = -rmass[i] / t_period / ftm2v; - gamma2 = sqrt(rmass[i]) * fran_prop_const / ftm2v; - gamma1 *= 1.0/d_ratio[type[i]]; - gamma2 *= 1.0/sqrt(d_ratio[type[i]]) * tsqrt_t; - } else { - gamma1 = d_gfactor1[type[i]]; - gamma2 = d_gfactor2[type[i]] * tsqrt_t; - } - - fran[0] = gamma2 * (rand_gen.drand() - 0.5); //(random->uniform()-0.5); - fran[1] = gamma2 * (rand_gen.drand() - 0.5); //(random->uniform()-0.5); - fran[2] = gamma2 * (rand_gen.drand() - 0.5); //(random->uniform()-0.5); - - if(Tp_BIAS){ - fdrag[0] = gamma1*v(i,0); - fdrag[1] = gamma1*v(i,1); - fdrag[2] = gamma1*v(i,2); - if (v(i,0) == 0.0) fran[0] = 0.0; - if (v(i,1) == 0.0) fran[1] = 0.0; - if (v(i,2) == 0.0) fran[2] = 0.0; - } else { - fdrag[0] = gamma1*v(i,0); - fdrag[1] = gamma1*v(i,1); - fdrag[2] = gamma1*v(i,2); - } - - if (Tp_GJF) { - d_lv(i,0) = gjfsib*v(i,0); - d_lv(i,1) = gjfsib*v(i,1); - d_lv(i,2) = gjfsib*v(i,2); - - fswap = 0.5*(fran[0]+d_franprev(i,0)); - d_franprev(i,0) = fran[0]; - fran[0] = fswap; - fswap = 0.5*(fran[1]+d_franprev(i,1)); - d_franprev(i,1) = fran[1]; - fran[1] = fswap; - fswap = 0.5*(fran[2]+d_franprev(i,2)); - d_franprev(i,2) = fran[2]; - fran[2] = fswap; - - fdrag[0] *= gjfa; - fdrag[1] *= gjfa; - fdrag[2] *= gjfa; - fran[0] *= gjfa; - fran[1] *= gjfa; - fran[2] *= gjfa; - f(i,0) *= gjfa; - f(i,1) *= gjfa; - f(i,2) *= gjfa; - } - - f(i,0) += fdrag[0] + fran[0]; - f(i,1) += fdrag[1] + fran[1]; - f(i,2) += fdrag[2] + fran[2]; - - if (Tp_TALLY) { - if (Tp_GJF){ - fdrag[0] = gamma1*d_lv(i,0)/gjfsib/gjfsib; - fdrag[1] = gamma1*d_lv(i,1)/gjfsib/gjfsib; - fdrag[2] = gamma1*d_lv(i,2)/gjfsib/gjfsib; - fswap = (2*fran[0]/gjfa - d_franprev(i,0))/gjfsib; - fran[0] = fswap; - fswap = (2*fran[1]/gjfa - d_franprev(i,1))/gjfsib; - fran[1] = fswap; - fswap = (2*fran[2]/gjfa - d_franprev(i,2))/gjfsib; - fran[2] = fswap; - } - d_flangevin(i,0) = fdrag[0] + fran[0]; - d_flangevin(i,1) = fdrag[1] + fran[1]; - d_flangevin(i,2) = fdrag[2] + fran[2]; - } - - if (Tp_ZERO) { - fsum.fx = fran[0]; - fsum.fy = fran[1]; - fsum.fz = fran[2]; - } - rand_pool.free_state(rand_gen); - } - - return fsum; -} - -/* ---------------------------------------------------------------------- */ - -template -KOKKOS_INLINE_FUNCTION -void FixLangevinKokkos::zero_force_item(int i) const -{ - if (mask[i] & groupbit) { - f(i,0) -= d_fsumall[0]; - f(i,1) -= d_fsumall[1]; - f(i,2) -= d_fsumall[2]; - } - -} - -/* ---------------------------------------------------------------------- - set current t_target and t_sqrt - ------------------------------------------------------------------------- */ - -template -void FixLangevinKokkos::compute_target() -{ - atomKK->sync(Host, MASK_MASK); - mask = atomKK->k_mask.template view(); - int nlocal = atomKK->nlocal; - - double delta = update->ntimestep - update->beginstep; - if (delta != 0.0) delta /= update->endstep - update->beginstep; - - // if variable temp, evaluate variable, wrap with clear/add - // reallocate tforce array if necessary - - if (tstyle == CONSTANT) { - t_target = t_start + delta * (t_stop-t_start); - tsqrt = sqrt(t_target); - } else { - modify->clearstep_compute(); - if (tstyle == EQUAL) { - t_target = input->variable->compute_equal(tvar); - if (t_target < 0.0) - error->one(FLERR,"Fix langevin variable returned negative temperature"); - tsqrt = sqrt(t_target); - } else { - if (atom->nmax > maxatom2) { - maxatom2 = atom->nmax; - memoryKK->destroy_kokkos(k_tforce,tforce); - memoryKK->create_kokkos(k_tforce,tforce,maxatom2,"langevin:tforce"); - d_tforce = k_tforce.template view(); - h_tforce = k_tforce.template view(); - } - input->variable->compute_atom(tvar,igroup,tforce,1,0); // tforce is modified on host - k_tforce.template modify(); - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit) - if (h_tforce[i] < 0.0) - error->one(FLERR, - "Fix langevin variable returned negative temperature"); - } - modify->addstep_compute(update->ntimestep + 1); - } -} - -/* ---------------------------------------------------------------------- */ - -template -void FixLangevinKokkos::reset_dt() -{ - if (atomKK->mass) { - for (int i = 1; i <= atomKK->ntypes; i++) { - h_gfactor2[i] = sqrt(atomKK->mass[i]) * - sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / - force->ftm2v; - h_gfactor2[i] *= 1.0/sqrt(h_ratio[i]); - } - k_gfactor2.template modify(); - } - -} - -/* ---------------------------------------------------------------------- */ - -template -double FixLangevinKokkos::compute_scalar() -{ - if (!tallyflag || flangevin == NULL) return 0.0; - - v = atomKK->k_v.template view(); - mask = atomKK->k_mask.template view(); - - // capture the very first energy transfer to thermal reservoir - - if (update->ntimestep == update->beginstep) { - energy_onestep = 0.0; - atomKK->sync(execution_space,V_MASK | MASK_MASK); - int nlocal = atomKK->nlocal; - k_flangevin.template sync(); - FixLangevinKokkosTallyEnergyFunctor scalar_functor(this); - Kokkos::parallel_reduce(nlocal,scalar_functor,energy_onestep); - energy = 0.5*energy_onestep*update->dt; - } - - // convert midstep energy back to previous fullstep energy - double energy_me = energy - 0.5*energy_onestep*update->dt; - double energy_all; - MPI_Allreduce(&energy_me,&energy_all,1,MPI_DOUBLE,MPI_SUM,world); - return -energy_all; -} - -/* ---------------------------------------------------------------------- */ - -template -KOKKOS_INLINE_FUNCTION -double FixLangevinKokkos::compute_energy_item(int i) const -{ - double energy; - if (mask[i] & groupbit) - energy = d_flangevin(i,0)*v(i,0) + d_flangevin(i,1)*v(i,1) + - d_flangevin(i,2)*v(i,2); - return energy; -} - -/* ---------------------------------------------------------------------- - tally energy transfer to thermal reservoir - ------------------------------------------------------------------------- */ - -template -void FixLangevinKokkos::end_of_step() -{ - if (!tallyflag && !gjfflag) return; - - v = atomKK->k_v.template view(); - f = atomKK->k_f.template view(); - mask = atomKK->k_mask.template view(); - - atomKK->sync(execution_space,V_MASK | MASK_MASK); - int nlocal = atomKK->nlocal; - - energy_onestep = 0.0; - - k_flangevin.template sync(); - FixLangevinKokkosTallyEnergyFunctor tally_functor(this); - Kokkos::parallel_reduce(nlocal,tally_functor,energy_onestep); - - if (gjfflag){ - if (rmass.data()) { - FixLangevinKokkosEndOfStepFunctor functor(this); - Kokkos::parallel_for(nlocal,functor); - } else { - mass = atomKK->k_mass.view(); - FixLangevinKokkosEndOfStepFunctor functor(this); - Kokkos::parallel_for(nlocal,functor); - } - } - - energy += energy_onestep*update->dt; -} - -template -KOKKOS_INLINE_FUNCTION -void FixLangevinKokkos::end_of_step_item(int i) const { - double tmp[3]; - if (mask[i] & groupbit) { - const double dtfm = force->ftm2v * 0.5 * dt / mass[type[i]]; - tmp[0] = v(i,0); - tmp[1] = v(i,1); - tmp[2] = v(i,2); - if (!fsflag){ - v(i,0) = d_lv(i,0); - v(i,1) = d_lv(i,1); - v(i,2) = d_lv(i,2); - } else { - v(i,0) = 0.5 * gjfsib * gjfsib * (v(i,0) + dtfm * f(i,0) / gjfa) + - dtfm * 0.5 * (gjfsib * d_flangevin(i,0) - d_franprev(i,0)) + - (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,0); - v(i,1) = 0.5 * gjfsib * gjfsib * (v(i,1) + dtfm * f(i,1) / gjfa) + - dtfm * 0.5 * (gjfsib * d_flangevin(i,0) - d_franprev(i,1)) + - (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,1); - v(i,2) = 0.5 * gjfsib * gjfsib * (v(i,2) + dtfm * f(i,2) / gjfa) + - dtfm * 0.5 * (gjfsib * d_flangevin(i,0) - d_franprev(i,2)) + - (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,2); - } - d_lv(i,0) = tmp[0]; - d_lv(i,1) = tmp[1]; - d_lv(i,2) = tmp[2]; - } -} - -template -KOKKOS_INLINE_FUNCTION -void FixLangevinKokkos::end_of_step_rmass_item(int i) const -{ - double tmp[3]; - if (mask[i] & groupbit) { - const double dtfm = force->ftm2v * 0.5 * dt / rmass[i]; - tmp[0] = v(i,0); - tmp[1] = v(i,1); - tmp[2] = v(i,2); - if (!fsflag){ - v(i,0) = d_lv(i,0); - v(i,1) = d_lv(i,1); - v(i,2) = d_lv(i,2); - } else { - v(i,0) = 0.5 * gjfsib * gjfsib * (v(i,0) + dtfm * f(i,0) / gjfa) + - dtfm * 0.5 * (gjfsib * d_flangevin(i,0) - d_franprev(i,0)) + - (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,0); - v(i,1) = 0.5 * gjfsib * gjfsib * (v(i,1) + dtfm * f(i,1) / gjfa) + - dtfm * 0.5 * (gjfsib * d_flangevin(i,1) - d_franprev(i,1)) + - (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,1); - v(i,2) = 0.5 * gjfsib * gjfsib * (v(i,2) + dtfm * f(i,2) / gjfa) + - dtfm * 0.5 * (gjfsib * d_flangevin(i,2) - d_franprev(i,2)) + - (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,2); - } - d_lv(i,0) = tmp[0]; - d_lv(i,1) = tmp[1]; - d_lv(i,2) = tmp[2]; - } -} - -/* ---------------------------------------------------------------------- - copy values within local atom-based array - ------------------------------------------------------------------------- */ - -template -void FixLangevinKokkos::copy_arrays(int i, int j, int delflag) -{ - h_franprev(j,0) = h_franprev(i,0); - h_franprev(j,1) = h_franprev(i,1); - h_franprev(j,2) = h_franprev(i,2); - h_lv(j,0) = h_lv(i,0); - h_lv(j,1) = h_lv(i,1); - h_lv(j,2) = h_lv(i,2); - - k_franprev.template modify(); - k_lv.template modify(); - -} - -/* ---------------------------------------------------------------------- */ - -template -void FixLangevinKokkos::cleanup_copy() -{ - random = NULL; - tstr = NULL; - gfactor1 = NULL; - gfactor2 = NULL; - ratio = NULL; - id_temp = NULL; - flangevin = NULL; - tforce = NULL; - gjfflag = 0; - franprev = NULL; - lv = NULL; - id = style = NULL; - vatom = NULL; -} - -namespace LAMMPS_NS { -template class FixLangevinKokkos; -#ifdef KOKKOS_ENABLE_CUDA -template class FixLangevinKokkos; -#endif -} - diff --git a/fix_langevin_kokkos.h b/fix_langevin_kokkos.h deleted file mode 100644 index a6d467dfd7..0000000000 --- a/fix_langevin_kokkos.h +++ /dev/null @@ -1,293 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. - ------------------------------------------------------------------------- */ - -#ifdef FIX_CLASS - -FixStyle(langevin/kk,FixLangevinKokkos) -FixStyle(langevin/kk/device,FixLangevinKokkos) -FixStyle(langevin/kk/host,FixLangevinKokkos) - -#else - -#ifndef LMP_FIX_LANGEVIN_KOKKOS_H -#define LMP_FIX_LANGEVIN_KOKKOS_H - -#include "fix_langevin.h" -#include "kokkos_type.h" -#include "Kokkos_Random.hpp" -#include "comm_kokkos.h" - -namespace LAMMPS_NS { - - struct s_FSUM { - double fx, fy, fz; - KOKKOS_INLINE_FUNCTION - s_FSUM() { - fx = fy = fz = 0.0; - } - KOKKOS_INLINE_FUNCTION - s_FSUM& operator+=(const s_FSUM &rhs){ - fx += rhs.fx; - fy += rhs.fy; - fz += rhs.fz; - return *this; - } - - KOKKOS_INLINE_FUNCTION - volatile s_FSUM& operator+=(const volatile s_FSUM &rhs) volatile { - fx += rhs.fx; - fy += rhs.fy; - fz += rhs.fz; - return *this; - } - }; - typedef s_FSUM FSUM; - - template - class FixLangevinKokkos; - - template - class FixLangevinKokkosInitialIntegrateFunctor; - - template - class FixLangevinKokkosPostForceFunctor; - - template class FixLangevinKokkosZeroForceFunctor; - - template class FixLangevinKokkosTallyEnergyFunctor; - - template - class FixLangevinKokkos : public FixLangevin { - public: - FixLangevinKokkos(class LAMMPS *, int, char **); - ~FixLangevinKokkos(); - - void cleanup_copy(); - void init(); - void initial_integrate(int); - void post_force(int); - void reset_dt(); - void grow_arrays(int); - void copy_arrays(int i, int j, int delflag); - double compute_scalar(); - void end_of_step(); - - KOKKOS_INLINE_FUNCTION - void initial_integrate_item(int) const; - - KOKKOS_INLINE_FUNCTION - void initial_integrate_rmass_item(int) const; - - template - KOKKOS_INLINE_FUNCTION - FSUM post_force_item(int) const; - - KOKKOS_INLINE_FUNCTION - void zero_force_item(int) const; - - KOKKOS_INLINE_FUNCTION - double compute_energy_item(int) const; - - KOKKOS_INLINE_FUNCTION - void end_of_step_item(int) const; - - KOKKOS_INLINE_FUNCTION - void end_of_step_rmass_item(int) const; - - private: - class CommKokkos *commKK; - - typename ArrayTypes::t_float_1d rmass; - typename ArrayTypes::t_float_1d mass; - typename ArrayTypes::tdual_double_2d k_franprev; - typename ArrayTypes::t_double_2d d_franprev; - HAT::t_double_2d h_franprev; - - typename ArrayTypes::tdual_double_2d k_lv; - typename ArrayTypes::t_double_2d d_lv; - HAT::t_double_2d h_lv; - - typename ArrayTypes::tdual_double_2d k_flangevin; - typename ArrayTypes::t_double_2d d_flangevin; - HAT::t_double_2d h_flangevin; - - typename ArrayTypes::tdual_double_1d k_tforce; - typename ArrayTypes::t_double_1d d_tforce; - HAT::t_double_1d h_tforce; - - typename ArrayTypes::t_v_array v; - typename ArrayTypes::t_f_array f; - typename ArrayTypes::t_int_1d type; - typename ArrayTypes::t_int_1d mask; - - typename ArrayTypes::tdual_double_1d k_gfactor1, k_gfactor2, k_ratio; - typename ArrayTypes::t_double_1d d_gfactor1, d_gfactor2, d_ratio; - HAT::t_double_1d h_gfactor1, h_gfactor2, h_ratio; - - typedef Kokkos::DualView - tdual_double_1d_3n; - tdual_double_1d_3n k_fsumall; - typename tdual_double_1d_3n::t_dev d_fsumall; - typename tdual_double_1d_3n::t_host h_fsumall; - - double boltz,dt,mvv2e,ftm2v,fran_prop_const; - - void compute_target(); - - Kokkos::Random_XorShift64_Pool rand_pool; - typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; - - }; - - template - struct FixLangevinKokkosInitialIntegrateFunctor { - typedef DeviceType device_type ; - FixLangevinKokkos c; - - FixLangevinKokkosInitialIntegrateFunctor(FixLangevinKokkos* c_ptr): - c(*c_ptr) {c.cleanup_copy();}; - - KOKKOS_INLINE_FUNCTION - void operator()(const int i) const { - c.initial_integrate_item(i); - } - }; - - - template - struct FixLangevinKokkosPostForceFunctor { - - typedef DeviceType device_type; - typedef FSUM value_type; - FixLangevinKokkos c; - - FixLangevinKokkosPostForceFunctor(FixLangevinKokkos* c_ptr): - c(*c_ptr) {} - ~FixLangevinKokkosPostForceFunctor(){c.cleanup_copy();} - - KOKKOS_INLINE_FUNCTION - void operator()(const int i) const { - c.template post_force_item(i); - } - - KOKKOS_INLINE_FUNCTION - void operator()(const int i, value_type &fsum) const { - - fsum += c.template post_force_item(i); - } - - KOKKOS_INLINE_FUNCTION - static void init(volatile value_type &update) { - update.fx = 0.0; - update.fy = 0.0; - update.fz = 0.0; - } - KOKKOS_INLINE_FUNCTION - static void join(volatile value_type &update, - const volatile value_type &source) { - update.fx += source.fx; - update.fy += source.fy; - update.fz += source.fz; - } - - }; - - template - struct FixLangevinKokkosZeroForceFunctor { - typedef DeviceType device_type ; - FixLangevinKokkos c; - - FixLangevinKokkosZeroForceFunctor(FixLangevinKokkos* c_ptr): - c(*c_ptr) {c.cleanup_copy();} - - KOKKOS_INLINE_FUNCTION - void operator()(const int i) const { - c.zero_force_item(i); - } - }; - - template - struct FixLangevinKokkosTallyEnergyFunctor { - typedef DeviceType device_type ; - FixLangevinKokkos c; - typedef double value_type; - FixLangevinKokkosTallyEnergyFunctor(FixLangevinKokkos* c_ptr): - c(*c_ptr) {c.cleanup_copy();} - - KOKKOS_INLINE_FUNCTION - void operator()(const int i, value_type &energy) const { - energy += c.compute_energy_item(i); - } - KOKKOS_INLINE_FUNCTION - static void init(volatile value_type &update) { - update = 0.0; - } - KOKKOS_INLINE_FUNCTION - static void join(volatile value_type &update, - const volatile value_type &source) { - update += source; - } - }; - - template - struct FixLangevinKokkosEndOfStepFunctor { - typedef DeviceType device_type ; - FixLangevinKokkos c; - - FixLangevinKokkosEndOfStepFunctor(FixLangevinKokkos* c_ptr): - c(*c_ptr) {c.cleanup_copy();} - - KOKKOS_INLINE_FUNCTION - void operator()(const int i) const { - if (RMass) c.end_of_step_rmass_item(i); - else c.end_of_step_item(i); - } - }; -} - -#endif -#endif - -/* ERROR/WARNING messages: - -E: Fix langevin omega is not yet implemented with kokkos - -This option is not yet available. - -E: Fix langevin angmom is not yet implemented with kokkos - -This option is not yet available. - -E: Cannot zero Langevin force of 0 atoms - -The group has zero atoms, so you cannot request its force -be zeroed. - -E: Fix langevin variable returned negative temperature - -Self-explanatory. - -E: Fix langevin gjf with tbias is not yet implemented with kokkos - -This option is not yet available. - -W: Fix langevin gjf using random gaussians is not implemented with kokkos - -This will most likely cause errors in kinetic fluctuations. - -*/ diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp index 8ec51ffa71..0618631581 100644 --- a/src/KOKKOS/fix_langevin_kokkos.cpp +++ b/src/KOKKOS/fix_langevin_kokkos.cpp @@ -11,23 +11,20 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include -#include -#include #include "fix_langevin_kokkos.h" +#include #include "atom_masks.h" #include "atom_kokkos.h" #include "force.h" +#include "group.h" #include "update.h" -#include "respa.h" #include "error.h" #include "memory_kokkos.h" -#include "group.h" -#include "random_mars.h" #include "compute.h" #include "comm.h" #include "modify.h" #include "input.h" +#include "region.h" #include "variable.h" using namespace LAMMPS_NS; @@ -117,8 +114,7 @@ void FixLangevinKokkos::init() if(gjfflag && tbiasflag) error->all(FLERR,"Fix langevin gjf + tbias is not yet implemented with kokkos"); if(gjfflag && tbiasflag) - error->warning(FLERR,"Fix langevin gjf + kokkos is not implemented with random gaussians," - " this may cause errors in kinetic fluctuations"); + error->warning(FLERR,"Fix langevin gjf + kokkos is not implemented with random gaussians"); // prefactors are modified in the init k_gfactor1.template modify(); @@ -138,9 +134,7 @@ void FixLangevinKokkos::grow_arrays(int nmax) h_lv = k_lv.template view(); } -/* ---------------------------------------------------------------------- - allow for both per-type and per-atom mass -------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- */ template void FixLangevinKokkos::initial_integrate(int vflag) diff --git a/src/KOKKOS/fix_langevin_kokkos.h b/src/KOKKOS/fix_langevin_kokkos.h index 4d27b34a7e..a6d467dfd7 100644 --- a/src/KOKKOS/fix_langevin_kokkos.h +++ b/src/KOKKOS/fix_langevin_kokkos.h @@ -282,4 +282,12 @@ E: Fix langevin variable returned negative temperature Self-explanatory. +E: Fix langevin gjf with tbias is not yet implemented with kokkos + +This option is not yet available. + +W: Fix langevin gjf using random gaussians is not implemented with kokkos + +This will most likely cause errors in kinetic fluctuations. + */ From 971f4763e3fbbba60ac8b0dcc494e171dea001ee Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Mon, 16 Sep 2019 16:36:50 -0700 Subject: [PATCH 37/48] removed text referencing removed graphs --- doc/src/fix_langevin.txt | 1 - 1 file changed, 1 deletion(-) diff --git a/doc/src/fix_langevin.txt b/doc/src/fix_langevin.txt index 8dd143bdb7..0aa65be0f5 100644 --- a/doc/src/fix_langevin.txt +++ b/doc/src/fix_langevin.txt @@ -260,7 +260,6 @@ recall that while the equilibrium statistics is appropriately sampled, the corre of the trajectories may not be for large time steps, as is the case for all thermostats. All thermostats provide good statistics and dynamics for small time steps. The 2GJ half-step velocity {vhalf} samples the correct velocity distribution for the {gjf} trajectory. -Results of simulations using the {gjf} option with both {vfull} and {vhalf} compared to other available thermostats are shown in the LAMMPS directory: examples/gjf. This updated implementation of the {gjf} thermostat includes the choice between From aba472df3b0b48af8b8c367f2bfa184b4b466fc7 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Tue, 17 Sep 2019 12:25:07 -0700 Subject: [PATCH 38/48] removed excess line in langevin docs --- doc/src/fix_langevin.txt | 1 - 1 file changed, 1 deletion(-) diff --git a/doc/src/fix_langevin.txt b/doc/src/fix_langevin.txt index 0aa65be0f5..8d489a27d1 100644 --- a/doc/src/fix_langevin.txt +++ b/doc/src/fix_langevin.txt @@ -260,7 +260,6 @@ recall that while the equilibrium statistics is appropriately sampled, the corre of the trajectories may not be for large time steps, as is the case for all thermostats. All thermostats provide good statistics and dynamics for small time steps. The 2GJ half-step velocity {vhalf} samples the correct velocity distribution for the {gjf} trajectory. -other available thermostats are shown in the LAMMPS directory: examples/gjf. This updated implementation of the {gjf} thermostat includes the choice between outputting either the on-site {vfull} or half-step {vhalf} velocity. The on-site From d0d2797b41f1810cddbd809d508d8286e8ae6f71 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Mon, 23 Sep 2019 11:46:16 -0700 Subject: [PATCH 39/48] Fixed conflicts --- src/fix_langevin.cpp | 1 + src/fix_langevin.h | 2 +- 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index cd77883c76..dc1b04c3d7 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -97,6 +97,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : ascale = 0.0; gjfflag = 0; fsflag = 0; + nvalues = 0; oflag = 0; tallyflag = 0; zeroflag = 0; diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 349a9d2dd9..b20c64f903 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -47,7 +47,7 @@ class FixLangevin : public Fix { int unpack_exchange(int, double *); protected: - int gjfflag,fsflag,oflag,tallyflag,zeroflag,tbiasflag; + int gjfflag,fsflag,nvalues,oflag,tallyflag,zeroflag,tbiasflag; int flangevin_allocated; double ascale; double t_start,t_stop,t_period,t_target; From a44f2cc3bbfd3ca9b6cbda34e5b3f0862c9dff15 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Mon, 23 Sep 2019 11:48:54 -0700 Subject: [PATCH 40/48] changed flag name in fix_langevin --- src/fix_langevin.cpp | 2 +- src/fix_langevin.h | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index dc1b04c3d7..dc2a237fa6 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -96,7 +96,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : for (int i = 1; i <= atom->ntypes; i++) ratio[i] = 1.0; ascale = 0.0; gjfflag = 0; - fsflag = 0; + osflag = 0; nvalues = 0; oflag = 0; tallyflag = 0; diff --git a/src/fix_langevin.h b/src/fix_langevin.h index b20c64f903..f3b396742d 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -47,7 +47,7 @@ class FixLangevin : public Fix { int unpack_exchange(int, double *); protected: - int gjfflag,fsflag,nvalues,oflag,tallyflag,zeroflag,tbiasflag; + int gjfflag,osflag,nvalues,oflag,tallyflag,zeroflag,tbiasflag; int flangevin_allocated; double ascale; double t_start,t_stop,t_period,t_target; From 9635d228c216e1d1b1a884adf1b8d42a40f396d2 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Mon, 23 Sep 2019 11:53:03 -0700 Subject: [PATCH 41/48] switched fsflag for nvalues to reuse old name --- src/fix_langevin.cpp | 15 +++++++-------- src/fix_langevin.h | 2 +- 2 files changed, 8 insertions(+), 9 deletions(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index dc2a237fa6..20c17982b9 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -96,8 +96,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : for (int i = 1; i <= atom->ntypes; i++) ratio[i] = 1.0; ascale = 0.0; gjfflag = 0; - osflag = 0; - nvalues = 0; + nvalues = 0; // flag for onsite velocity oflag = 0; tallyflag = 0; zeroflag = 0; @@ -111,11 +110,11 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : iarg += 2; } else if (strcmp(arg[iarg],"gjf") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command"); - if (strcmp(arg[iarg+1],"no") == 0) {gjfflag = 0; fsflag = 0;} + if (strcmp(arg[iarg+1],"no") == 0) {gjfflag = 0; nvalues = 0;} else if (strcmp(arg[iarg+1],"yes") == 0) error->all(FLERR,"Fix langevin gjf yes is outdated, please use vhalf or vfull"); - else if (strcmp(arg[iarg+1],"vhalf") == 0) {gjfflag = 1; fsflag = 0;} - else if (strcmp(arg[iarg+1],"vfull") == 0) {gjfflag = 1; fsflag = 1;} + else if (strcmp(arg[iarg+1],"vhalf") == 0) {gjfflag = 1; nvalues = 0;} + else if (strcmp(arg[iarg+1],"vfull") == 0) {gjfflag = 1; nvalues = 1;} else error->all(FLERR,"Illegal fix langevin command"); iarg += 2; } else if (strcmp(arg[iarg],"omega") == 0) { @@ -438,7 +437,7 @@ void FixLangevin::post_force(int /*vflag*/) if (tstyle == ATOM) if (gjfflag) - if (tallyflag || fsflag) + if (tallyflag || nvalues) if (tbiasflag == BIAS) if (rmass) if (zeroflag) post_force_templated<1,1,1,1,1,1>(); @@ -960,7 +959,7 @@ void FixLangevin::end_of_step() tmp[0] = v[i][0]; tmp[1] = v[i][1]; tmp[2] = v[i][2]; - if (!fsflag){ + if (!nvalues){ v[i][0] = lv[i][0]; v[i][1] = lv[i][1]; v[i][2] = lv[i][2]; @@ -1102,7 +1101,7 @@ double FixLangevin::memory_usage() { double bytes = 0.0; if (gjfflag) bytes += atom->nmax*6 * sizeof(double); - if (tallyflag || fsflag) bytes += atom->nmax*3 * sizeof(double); + if (tallyflag || nvalues) bytes += atom->nmax*3 * sizeof(double); if (tforce) bytes += atom->nmax * sizeof(double); return bytes; } diff --git a/src/fix_langevin.h b/src/fix_langevin.h index f3b396742d..24555a85a6 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -47,7 +47,7 @@ class FixLangevin : public Fix { int unpack_exchange(int, double *); protected: - int gjfflag,osflag,nvalues,oflag,tallyflag,zeroflag,tbiasflag; + int gjfflag,nvalues,oflag,tallyflag,zeroflag,tbiasflag; int flangevin_allocated; double ascale; double t_start,t_stop,t_period,t_target; From e51fc5a5bf3c55aca55c873332f2248df177c6b8 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Mon, 23 Sep 2019 11:54:27 -0700 Subject: [PATCH 42/48] remove comment to resolve conflict --- src/fix_langevin.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 20c17982b9..bcea14bd06 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -96,7 +96,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : for (int i = 1; i <= atom->ntypes; i++) ratio[i] = 1.0; ascale = 0.0; gjfflag = 0; - nvalues = 0; // flag for onsite velocity + nvalues = 0; oflag = 0; tallyflag = 0; zeroflag = 0; From 61f4a4c4989e5fa1df89bb570e9f017328ecf03d Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Mon, 23 Sep 2019 13:18:31 -0700 Subject: [PATCH 43/48] add back fsflag fix_langevin --- src/fix_langevin.cpp | 13 +++++++------ src/fix_langevin.h | 2 +- 2 files changed, 8 insertions(+), 7 deletions(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index bcea14bd06..2e114328ec 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -97,6 +97,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : ascale = 0.0; gjfflag = 0; nvalues = 0; + fsflag = 0; oflag = 0; tallyflag = 0; zeroflag = 0; @@ -110,11 +111,11 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : iarg += 2; } else if (strcmp(arg[iarg],"gjf") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command"); - if (strcmp(arg[iarg+1],"no") == 0) {gjfflag = 0; nvalues = 0;} + if (strcmp(arg[iarg+1],"no") == 0) {gjfflag = 0; fsflag = 0;} else if (strcmp(arg[iarg+1],"yes") == 0) error->all(FLERR,"Fix langevin gjf yes is outdated, please use vhalf or vfull"); - else if (strcmp(arg[iarg+1],"vhalf") == 0) {gjfflag = 1; nvalues = 0;} - else if (strcmp(arg[iarg+1],"vfull") == 0) {gjfflag = 1; nvalues = 1;} + else if (strcmp(arg[iarg+1],"vhalf") == 0) {gjfflag = 1; fsflag = 0;} + else if (strcmp(arg[iarg+1],"vfull") == 0) {gjfflag = 1; fsflag = 1;} else error->all(FLERR,"Illegal fix langevin command"); iarg += 2; } else if (strcmp(arg[iarg],"omega") == 0) { @@ -437,7 +438,7 @@ void FixLangevin::post_force(int /*vflag*/) if (tstyle == ATOM) if (gjfflag) - if (tallyflag || nvalues) + if (tallyflag || fsflag) if (tbiasflag == BIAS) if (rmass) if (zeroflag) post_force_templated<1,1,1,1,1,1>(); @@ -959,7 +960,7 @@ void FixLangevin::end_of_step() tmp[0] = v[i][0]; tmp[1] = v[i][1]; tmp[2] = v[i][2]; - if (!nvalues){ + if (!fsflag){ v[i][0] = lv[i][0]; v[i][1] = lv[i][1]; v[i][2] = lv[i][2]; @@ -1101,7 +1102,7 @@ double FixLangevin::memory_usage() { double bytes = 0.0; if (gjfflag) bytes += atom->nmax*6 * sizeof(double); - if (tallyflag || nvalues) bytes += atom->nmax*3 * sizeof(double); + if (tallyflag || fsflag) bytes += atom->nmax*3 * sizeof(double); if (tforce) bytes += atom->nmax * sizeof(double); return bytes; } diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 24555a85a6..28e98472f6 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -47,7 +47,7 @@ class FixLangevin : public Fix { int unpack_exchange(int, double *); protected: - int gjfflag,nvalues,oflag,tallyflag,zeroflag,tbiasflag; + int gjfflag,nvalues,fsflag,oflag,tallyflag,zeroflag,tbiasflag; int flangevin_allocated; double ascale; double t_start,t_stop,t_period,t_target; From 876a57209fbefdb6e689fa330030d6f4f3ad067f Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Mon, 23 Sep 2019 13:29:10 -0700 Subject: [PATCH 44/48] resolve fsflag conflict fix_langevin --- src/fix_langevin.cpp | 14 +++++++------- src/fix_langevin.h | 2 +- 2 files changed, 8 insertions(+), 8 deletions(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 2e114328ec..b5777cb5a4 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -97,10 +97,10 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : ascale = 0.0; gjfflag = 0; nvalues = 0; - fsflag = 0; oflag = 0; tallyflag = 0; zeroflag = 0; + osflag = 0; int iarg = 7; while (iarg < narg) { @@ -111,11 +111,11 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : iarg += 2; } else if (strcmp(arg[iarg],"gjf") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command"); - if (strcmp(arg[iarg+1],"no") == 0) {gjfflag = 0; fsflag = 0;} + if (strcmp(arg[iarg+1],"no") == 0) {gjfflag = 0; osflag = 0;} else if (strcmp(arg[iarg+1],"yes") == 0) error->all(FLERR,"Fix langevin gjf yes is outdated, please use vhalf or vfull"); - else if (strcmp(arg[iarg+1],"vhalf") == 0) {gjfflag = 1; fsflag = 0;} - else if (strcmp(arg[iarg+1],"vfull") == 0) {gjfflag = 1; fsflag = 1;} + else if (strcmp(arg[iarg+1],"vhalf") == 0) {gjfflag = 1; osflag = 0;} + else if (strcmp(arg[iarg+1],"vfull") == 0) {gjfflag = 1; osflag = 1;} else error->all(FLERR,"Illegal fix langevin command"); iarg += 2; } else if (strcmp(arg[iarg],"omega") == 0) { @@ -438,7 +438,7 @@ void FixLangevin::post_force(int /*vflag*/) if (tstyle == ATOM) if (gjfflag) - if (tallyflag || fsflag) + if (tallyflag || osflag) if (tbiasflag == BIAS) if (rmass) if (zeroflag) post_force_templated<1,1,1,1,1,1>(); @@ -960,7 +960,7 @@ void FixLangevin::end_of_step() tmp[0] = v[i][0]; tmp[1] = v[i][1]; tmp[2] = v[i][2]; - if (!fsflag){ + if (!osflag){ v[i][0] = lv[i][0]; v[i][1] = lv[i][1]; v[i][2] = lv[i][2]; @@ -1102,7 +1102,7 @@ double FixLangevin::memory_usage() { double bytes = 0.0; if (gjfflag) bytes += atom->nmax*6 * sizeof(double); - if (tallyflag || fsflag) bytes += atom->nmax*3 * sizeof(double); + if (tallyflag || osflag) bytes += atom->nmax*3 * sizeof(double); if (tforce) bytes += atom->nmax * sizeof(double); return bytes; } diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 28e98472f6..868b71a44d 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -47,7 +47,7 @@ class FixLangevin : public Fix { int unpack_exchange(int, double *); protected: - int gjfflag,nvalues,fsflag,oflag,tallyflag,zeroflag,tbiasflag; + int gjfflag,nvalues,osflag,oflag,tallyflag,zeroflag,tbiasflag; int flangevin_allocated; double ascale; double t_start,t_stop,t_period,t_target; From cf13284bf42124e8932196ae7a90695a81fc1b31 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Mon, 23 Sep 2019 13:31:50 -0700 Subject: [PATCH 45/48] change fsflag in fix_langevin_kokkos --- src/KOKKOS/fix_langevin_kokkos.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp index 0618631581..426bcb49e3 100644 --- a/src/KOKKOS/fix_langevin_kokkos.cpp +++ b/src/KOKKOS/fix_langevin_kokkos.cpp @@ -816,7 +816,7 @@ void FixLangevinKokkos::end_of_step_item(int i) const { tmp[0] = v(i,0); tmp[1] = v(i,1); tmp[2] = v(i,2); - if (!fsflag){ + if (!osflag){ v(i,0) = d_lv(i,0); v(i,1) = d_lv(i,1); v(i,2) = d_lv(i,2); @@ -847,7 +847,7 @@ void FixLangevinKokkos::end_of_step_rmass_item(int i) const tmp[0] = v(i,0); tmp[1] = v(i,1); tmp[2] = v(i,2); - if (!fsflag){ + if (!osflag){ v(i,0) = d_lv(i,0); v(i,1) = d_lv(i,1); v(i,2) = d_lv(i,2); From b771225f3d7435b942334bd611eba522d534179b Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Wed, 25 Sep 2019 17:19:27 -0700 Subject: [PATCH 46/48] Edit gjf option syntax within fix_langevin.txt --- doc/src/fix_langevin.txt | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/doc/src/fix_langevin.txt b/doc/src/fix_langevin.txt index 8d489a27d1..e77e676158 100644 --- a/doc/src/fix_langevin.txt +++ b/doc/src/fix_langevin.txt @@ -24,9 +24,10 @@ keyword = {angmom} or {omega} or {scale} or {tally} or {zero} :l {angmom} value = {no} or factor {no} = do not thermostat rotational degrees of freedom via the angular momentum factor = do thermostat rotational degrees of freedom via the angular momentum and apply numeric scale factor as discussed below - {gjf} value = {no} or {yes} + {gjf} value = {no} or {vfull} or {vhalf} {no} = use standard formulation - {yes} = use Gronbech-Jensen/Farago formulation + {vfull} = use Gronbech-Jensen/Farago formulation + {vhalf} = use 2GJ formulation {omega} value = {no} or {yes} {no} = do not thermostat rotational degrees of freedom via the angular velocity {yes} = do thermostat rotational degrees of freedom via the angular velocity From 5927f056c58e6d03fe3112ac497ed11973bd2ed2 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Wed, 25 Sep 2019 17:22:15 -0700 Subject: [PATCH 47/48] Removed redundant and out of scope gjf info from fix_langevin.txt --- doc/src/fix_langevin.txt | 14 -------------- 1 file changed, 14 deletions(-) diff --git a/doc/src/fix_langevin.txt b/doc/src/fix_langevin.txt index e77e676158..07d8b274aa 100644 --- a/doc/src/fix_langevin.txt +++ b/doc/src/fix_langevin.txt @@ -255,20 +255,6 @@ Regardless of the choice of output velocity, the sampling of the configurational distribution of atom positions is the same, and linearly consistent with the target temperature. -An example of a reason why to use the {gjf} keyword is the freedom to take a larger time step, -up to the stability limit, while maintaining robust statistics. It is crucial to -recall that while the equilibrium statistics is appropriately sampled, the correct dynamics -of the trajectories may not be for large time steps, as is the case for all thermostats. -All thermostats provide good statistics and dynamics for small time steps. -The 2GJ half-step velocity {vhalf} samples the correct velocity distribution for the {gjf} trajectory. - -This updated implementation of the {gjf} thermostat includes the choice between -outputting either the on-site {vfull} or half-step {vhalf} velocity. The on-site -velocity has been updated to be the GJF on-site velocity, and the half-step -velocity is the statistically correct 2GJ velocity. The implementation -also takes advantage of Gaussian distributed random numbers in order to achieve -correct fluctuations. - :line Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are From ca159b7b201893e6be10a784f8ceedd47d08d802 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Wed, 25 Sep 2019 17:30:41 -0700 Subject: [PATCH 48/48] Fix langevin removed gjf special message and adapted whitespace style --- src/fix_langevin.cpp | 12 ++++++++---- 1 file changed, 8 insertions(+), 4 deletions(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index b5777cb5a4..f805fddb4b 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -112,10 +112,14 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"gjf") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command"); if (strcmp(arg[iarg+1],"no") == 0) {gjfflag = 0; osflag = 0;} - else if (strcmp(arg[iarg+1],"yes") == 0) - error->all(FLERR,"Fix langevin gjf yes is outdated, please use vhalf or vfull"); - else if (strcmp(arg[iarg+1],"vhalf") == 0) {gjfflag = 1; osflag = 0;} - else if (strcmp(arg[iarg+1],"vfull") == 0) {gjfflag = 1; osflag = 1;} + else if (strcmp(arg[iarg+1],"vfull") == 0) { + gjfflag = 1; + osflag = 1; + } + else if (strcmp(arg[iarg+1],"vhalf") == 0) { + gjfflag = 1; + osflag = 0; + } else error->all(FLERR,"Illegal fix langevin command"); iarg += 2; } else if (strcmp(arg[iarg],"omega") == 0) {