From d9b78fef1096e9e7109930eaf0382a56180d7259 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 24 Nov 2010 14:10:29 +0000 Subject: [PATCH 01/28] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5293 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- tools/restart2data.cpp | 62 ++++++------------------------------------ 1 file changed, 8 insertions(+), 54 deletions(-) diff --git a/tools/restart2data.cpp b/tools/restart2data.cpp index 88b5a658c4..80ac9c9b34 100644 --- a/tools/restart2data.cpp +++ b/tools/restart2data.cpp @@ -75,7 +75,7 @@ class Data { char *atom_style; int style_angle,style_atomic,style_bond,style_charge,style_dipole; - int style_dpd,style_ellipsoid,style_full,style_granular; + int style_ellipsoid,style_full,style_granular; int style_hybrid,style_molecular,style_peri; int natoms,nbonds,nangles,ndihedrals,nimpropers; @@ -203,7 +203,6 @@ class Data { void write_atom_bond(FILE *, int, int, int, int); void write_atom_charge(FILE *, int, int, int, int); void write_atom_dipole(FILE *, int, int, int, int); - void write_atom_dpd(FILE *, int, int, int, int); void write_atom_ellipsoid(FILE *, int, int, int, int); void write_atom_full(FILE *, int, int, int, int); void write_atom_granular(FILE *, int, int, int, int); @@ -215,7 +214,6 @@ class Data { void write_atom_bond_extra(FILE *, int); void write_atom_charge_extra(FILE *, int); void write_atom_dipole_extra(FILE *, int); - void write_atom_dpd_extra(FILE *, int); void write_atom_ellipsoid_extra(FILE *, int); void write_atom_full_extra(FILE *, int); void write_atom_granular_extra(FILE *, int); @@ -227,7 +225,6 @@ class Data { void write_vel_bond(FILE *, int); void write_vel_charge(FILE *, int); void write_vel_dipole(FILE *, int); - void write_vel_dpd(FILE *, int); void write_vel_ellipsoid(FILE *, int); void write_vel_full(FILE *, int); void write_vel_granular(FILE *, int); @@ -239,7 +236,6 @@ class Data { void write_vel_bond_extra(FILE *, int); void write_vel_charge_extra(FILE *, int); void write_vel_dipole_extra(FILE *, int); - void write_vel_dpd_extra(FILE *, int); void write_vel_ellipsoid_extra(FILE *, int); void write_vel_full_extra(FILE *, int); void write_vel_granular_extra(FILE *, int); @@ -269,7 +265,6 @@ void allocate_atomic(Data &data); void allocate_bond(Data &data); void allocate_charge(Data &data); void allocate_dipole(Data &data); -void allocate_dpd(Data &data); void allocate_ellipsoid(Data &data); void allocate_full(Data &data); void allocate_granular(Data &data); @@ -281,7 +276,6 @@ int atom_atomic(double *, Data &, int); int atom_bond(double *, Data &, int); int atom_charge(double *, Data &, int); int atom_dipole(double *, Data &, int); -int atom_dpd(double *, Data &, int); int atom_ellipsoid(double *, Data &, int); int atom_full(double *, Data &, int); int atom_granular(double *, Data &, int); @@ -463,7 +457,7 @@ void header(FILE *fp, Data &data) else if (flag == ATOM_STYLE) { data.style_angle = data.style_atomic = data.style_bond = - data.style_charge = data.style_dipole = data.style_dpd = + data.style_charge = data.style_dipole = data.style_ellipsoid = data.style_full = data.style_granular = data.style_hybrid = data.style_molecular = data.style_peri = 0; @@ -537,7 +531,6 @@ void set_style(char *name, Data &data, int flag) else if (strcmp(name,"bond") == 0) data.style_bond = flag; else if (strcmp(name,"charge") == 0) data.style_charge = flag; else if (strcmp(name,"dipole") == 0) data.style_dipole = flag; - else if (strcmp(name,"dpd") == 0) data.style_dpd = flag; else if (strcmp(name,"ellipsoid") == 0) data.style_ellipsoid = flag; else if (strcmp(name,"full") == 0) data.style_full = flag; else if (strcmp(name,"granular") == 0) data.style_granular = flag; @@ -711,7 +704,6 @@ int atom(double *buf, Data &data) if (data.style_bond) allocate_bond(data); if (data.style_charge) allocate_charge(data); if (data.style_dipole) allocate_dipole(data); - if (data.style_dpd) allocate_dpd(data); if (data.style_ellipsoid) allocate_ellipsoid(data); if (data.style_full) allocate_full(data); if (data.style_granular) allocate_granular(data); @@ -734,7 +726,6 @@ int atom(double *buf, Data &data) if (k == data.style_bond) m += atom_bond(&buf[m],data,iatoms); if (k == data.style_charge) m += atom_charge(&buf[m],data,iatoms); if (k == data.style_dipole) m += atom_dipole(&buf[m],data,iatoms); - if (k == data.style_dpd) m += atom_dpd(&buf[m],data,iatoms); if (k == data.style_ellipsoid) m += atom_ellipsoid(&buf[m],data,iatoms); if (k == data.style_full) m += atom_full(&buf[m],data,iatoms); if (k == data.style_granular) m += atom_granular(&buf[m],data,iatoms); @@ -891,23 +882,6 @@ int atom_dipole(double *buf, Data &data, int iatoms) return m; } -int atom_dpd(double *buf, Data &data, int iatoms) -{ - int m = 1; - data.x[iatoms] = buf[m++]; - data.y[iatoms] = buf[m++]; - data.z[iatoms] = buf[m++]; - data.tag[iatoms] = static_cast (buf[m++]); - data.type[iatoms] = static_cast (buf[m++]); - data.mask[iatoms] = static_cast (buf[m++]); - data.image[iatoms] = static_cast (buf[m++]); - data.vx[iatoms] = buf[m++]; - data.vy[iatoms] = buf[m++]; - data.vz[iatoms] = buf[m++]; - - return m; -} - int atom_ellipsoid(double *buf, Data &data, int iatoms) { int m = 1; @@ -1186,8 +1160,6 @@ void allocate_dipole(Data &data) data.muz = new double[data.natoms]; } -void allocate_dpd(Data &data) {} - void allocate_full(Data &data) { data.q = new double[data.natoms]; @@ -1497,12 +1469,12 @@ void pair(FILE *fp, Data &data, char *style, int flag) double cut_global = read_double(fp); int seed = read_int(fp); int mix_flag = read_int(fp); - + if (!flag) return; - + data.pair_dpd_a0 = new double[data.ntypes+1]; data.pair_dpd_gamma = new double[data.ntypes+1]; - + for (i = 1; i <= data.ntypes; i++) for (j = i; j <= data.ntypes; j++) { itmp = read_int(fp); @@ -1522,8 +1494,8 @@ void pair(FILE *fp, Data &data, char *style, int flag) } } } - - } else if ((strcmp(style,"dpd/tstat") == 0) { + + } else if (strcmp(style,"dpd/tstat") == 0) { double tstart = read_double(fp); double tstop = read_double(fp); @@ -2781,7 +2753,7 @@ void Data::write(FILE *fp, FILE *fp2) fprintf(fp,"%d %g %g\n",i, pair_dpd_a0[i],pair_dpd_gamma[i]); - } else if ((strcmp(pair_style,"dpd/tstat") == 0) { + } else if (strcmp(pair_style,"dpd/tstat") == 0) { for (int i = 1; i <= ntypes; i++) fprintf(fp,"%d %g\n",i, pair_dpd_gamma[i]); @@ -3187,7 +3159,6 @@ void Data::write(FILE *fp, FILE *fp2) if (style_bond) write_atom_bond(fp,i,ix,iy,iz); if (style_charge) write_atom_charge(fp,i,ix,iy,iz); if (style_dipole) write_atom_dipole(fp,i,ix,iy,iz); - if (style_dpd) write_atom_dpd(fp,i,ix,iy,iz); if (style_ellipsoid) write_atom_ellipsoid(fp,i,ix,iy,iz); if (style_full) write_atom_full(fp,i,ix,iy,iz); if (style_granular) write_atom_granular(fp,i,ix,iy,iz); @@ -3204,7 +3175,6 @@ void Data::write(FILE *fp, FILE *fp2) if (k == style_bond) write_atom_bond_extra(fp,i); if (k == style_charge) write_atom_charge_extra(fp,i); if (k == style_dipole) write_atom_dipole_extra(fp,i); - if (k == style_dpd) write_atom_dpd_extra(fp,i); if (k == style_ellipsoid) write_atom_ellipsoid_extra(fp,i); if (k == style_full) write_atom_full_extra(fp,i); if (k == style_granular) write_atom_granular_extra(fp,i); @@ -3226,7 +3196,6 @@ void Data::write(FILE *fp, FILE *fp2) if (style_bond) write_vel_bond(fp,i); if (style_charge) write_vel_charge(fp,i); if (style_dipole) write_vel_dipole(fp,i); - if (style_dpd) write_vel_dpd(fp,i); if (style_ellipsoid) write_vel_ellipsoid(fp,i); if (style_full) write_vel_full(fp,i); if (style_granular) write_vel_granular(fp,i); @@ -3242,7 +3211,6 @@ void Data::write(FILE *fp, FILE *fp2) if (k == style_bond) write_vel_bond_extra(fp,i); if (k == style_charge) write_vel_charge_extra(fp,i); if (k == style_dipole) write_vel_dipole_extra(fp,i); - if (k == style_dpd) write_vel_dpd_extra(fp,i); if (k == style_ellipsoid) write_vel_ellipsoid_extra(fp,i); if (k == style_full) write_vel_full_extra(fp,i); if (k == style_granular) write_vel_granular_extra(fp,i); @@ -3319,12 +3287,6 @@ void Data::write_atom_dipole(FILE *fp, int i, int ix, int iy, int iz) tag[i],type[i],q[i],x[i],y[i],z[i],mux[i],muy[i],muz[i],ix,iy,iz); } -void Data::write_atom_dpd(FILE *fp, int i, int ix, int iy, int iz) -{ - fprintf(fp,"%d %d %-1.16e %-1.16e %-1.16e %d %d %d", - tag[i],type[i],x[i],y[i],z[i],ix,iy,iz); -} - void Data::write_atom_ellipsoid(FILE *fp, int i, int ix, int iy, int iz) { fprintf(fp,"%d %d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d", @@ -3383,8 +3345,6 @@ void Data::write_atom_dipole_extra(FILE *fp, int i) fprintf(fp," %-1.16e %-1.16e %-1.16e %-1.16e",q[i],mux[i],muy[i],muz[i]); } -void Data::write_atom_dpd_extra(FILE *fp, int i) {} - void Data::write_atom_ellipsoid_extra(FILE *fp, int i) { fprintf(fp," %-1.16e %-1.16e %-1.16e %-1.16e",quatw[i],quati[i],quatj[i],quatk[i]); @@ -3440,11 +3400,6 @@ void Data::write_vel_dipole(FILE *fp, int i) fprintf(fp,"%d %-1.16e %-1.16e %-1.16e",tag[i],vx[i],vy[i],vz[i]); } -void Data::write_vel_dpd(FILE *fp, int i) -{ - fprintf(fp,"%d %-1.16e %-1.16e %-1.16e",tag[i],vx[i],vy[i],vz[i]); -} - void Data::write_vel_ellipsoid(FILE *fp, int i) { fprintf(fp,"%d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e", @@ -3482,7 +3437,6 @@ void Data::write_vel_atomic_extra(FILE *fp, int i) {} void Data::write_vel_bond_extra(FILE *fp, int i) {} void Data::write_vel_charge_extra(FILE *fp, int i) {} void Data::write_vel_dipole_extra(FILE *fp, int i) {} -void Data::write_vel_dpd_extra(FILE *fp, int i) {} void Data::write_vel_ellipsoid_extra(FILE *fp, int i) { From 703bb4b479dcc964971b1f87183aa0053716c5d0 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 24 Nov 2010 14:13:26 +0000 Subject: [PATCH 02/28] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5294 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/version.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/version.h b/src/version.h index 2f929856c4..0a90ab0a07 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "23 Nov 2010" +#define LAMMPS_VERSION "24 Nov 2010" From 6ae9bff1fb762916a8e55124e75efe1c545f0e31 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 24 Nov 2010 14:16:39 +0000 Subject: [PATCH 03/28] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5296 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- tools/vim/README.txt | 11 +++++++++++ tools/vim/lammps.vim | 11 ++++++++--- 2 files changed, 19 insertions(+), 3 deletions(-) diff --git a/tools/vim/README.txt b/tools/vim/README.txt index 9b1ec33cd4..ffb39b56ca 100644 --- a/tools/vim/README.txt +++ b/tools/vim/README.txt @@ -18,3 +18,14 @@ in the syntax file (lammps.vim). You can easily add new ones. Gerolf Ziegenhain 2007 +--------------- + +updated by Sam Bateman, 11/2010 + +Sam Bateman +Naval Research Laboratory +Code 7434 +1005 Balch Blvd. +Stennis Space Center, MS 39529 +Phone: (228) 688-4328 +Email: sam.bateman@nrlssc.navy.mil diff --git a/tools/vim/lammps.vim b/tools/vim/lammps.vim index b1bcd820d4..b7e6590a2e 100644 --- a/tools/vim/lammps.vim +++ b/tools/vim/lammps.vim @@ -9,9 +9,11 @@ syn keyword lammpsOutput log write_restart dump undump thermo thermo_modify syn keyword lammpsRead include read read_restart read_data syn keyword lammpsLattice boundary units atom_style lattice region create_box create_atoms syn keyword lammpsLattice delete_atoms change_box dimension -syn keyword lammpsParticle pair_coeff pair_style mass angle_coeff angle_style atom_modify +syn keyword lammpsParticle pair_coeff pair_style mass velocity angle_coeff angle_style atom_modify syn keyword lammpsParticle atom_style bond_coeff bond_style delete_bonds syn keyword lammpsSetup min_style fix_modify run_style timestep neighbor fix unfix +syn keyword lammpsSetup communicate compute compute_modify neigh_modify +syn keyword lammpsSetup newton nthreads processors reset_timestep syn keyword lammpsRun minimize run syn keyword lammpsDefine variable @@ -19,7 +21,9 @@ syn keyword lammpsRepeat jump next loop syn keyword lammpsOperator equal add sub mult div -syn keyword lammpsConditional if then else +syn keyword lammpsConditional if then elif else + +syn keyword lammpsSpecial EDGE NULL syn region lammpsString start=+'+ end=+'+ oneline syn region lammpsString start=+"+ end=+"+ oneline @@ -31,7 +35,7 @@ syn match lammpsFloat "\<[0-9]\+[edED][-+]\=[0-9]\+[ij]\=\>" syn match lammpsComment "#.*$" -syn match lammpsVariable "\$\({[a-zA-Z0-9]\+}\)" +syn match lammpsVariable "\$\({[a-zA-Z0-9_]\+}\)" syn match lammpsVariable "\$[A-Za-z]" if !exists("did_lammps_syntax_inits") @@ -52,6 +56,7 @@ if !exists("did_lammps_syntax_inits") hi link lammpsVariable Identifier hi link lammpsConditional Conditional hi link lammpsOperator Operator + hi link lammpsSpecial Number endif let b:current_syntax = "lammps" From ae756d8dadcdcd711dd94f89a2bc4abcd102458a Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 24 Nov 2010 14:19:08 +0000 Subject: [PATCH 04/28] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5297 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/version.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/version.h b/src/version.h index 0a90ab0a07..407df56732 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "24 Nov 2010" +#define LAMMPS_VERSION "25 Nov 2010" From 5dbc9fa8553f94ef9e1821deb10db3ca1eb08906 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 24 Nov 2010 14:28:16 +0000 Subject: [PATCH 05/28] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5299 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/fix_nh.cpp | 7 +++++++ src/fix_nh.h | 1 + 2 files changed, 8 insertions(+) diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index da9e470ec5..f8ee347be2 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -1416,6 +1416,13 @@ double FixNH::compute_vector(int n) /* ---------------------------------------------------------------------- */ +void FixNH::reset_target(double t_new) +{ + t_start = t_stop = t_new; +} + +/* ---------------------------------------------------------------------- */ + void FixNH::reset_dt() { dtv = update->dt; diff --git a/src/fix_nh.h b/src/fix_nh.h index 9ce1ed395f..58d4f6fb06 100644 --- a/src/fix_nh.h +++ b/src/fix_nh.h @@ -34,6 +34,7 @@ class FixNH : public Fix { void write_restart(FILE *); void restart(char *); int modify_param(int, char **); + void reset_target(double); void reset_dt(); protected: From 0d9d109d49e846d8b0d4897ebc4f0d213da63c6c Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 24 Nov 2010 14:28:35 +0000 Subject: [PATCH 06/28] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5300 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/version.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/version.h b/src/version.h index 407df56732..7c46deee24 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "25 Nov 2010" +#define LAMMPS_VERSION "26 Nov 2010" From 2de8e4d51d4ead9a6944ac1961e0416fbab0377e Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 24 Nov 2010 14:39:50 +0000 Subject: [PATCH 07/28] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5302 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/group.cpp | 81 ++++++++++++++++++++++++++++++++++++++++++++++++ src/group.h | 2 ++ src/variable.cpp | 25 +++++++++++++-- 3 files changed, 105 insertions(+), 3 deletions(-) diff --git a/src/group.cpp b/src/group.cpp index 885ca76bac..de64c6615b 100644 --- a/src/group.cpp +++ b/src/group.cpp @@ -1240,6 +1240,87 @@ void Group::angmom(int igroup, double *cm, double *lmom, int iregion) MPI_Allreduce(p,lmom,3,MPI_DOUBLE,MPI_SUM,world); } +/* ---------------------------------------------------------------------- + compute the torque T (tq) on group + around center-of-mass cm + must unwrap atoms to compute T correctly +------------------------------------------------------------------------- */ + +void Group::torque(int igroup, double *cm, double *tq) +{ + int groupbit = bitmask[igroup]; + + double **x = atom->x; + double **f = atom->f; + int *mask = atom->mask; + int *image = atom->image; + int nlocal = atom->nlocal; + + int xbox,ybox,zbox; + double dx,dy,dz; + double xprd = domain->xprd; + double yprd = domain->yprd; + double zprd = domain->zprd; + double tlocal[3]; + tlocal[0] = tlocal[1] = tlocal[2] = 0.0; + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + xbox = (image[i] & 1023) - 512; + ybox = (image[i] >> 10 & 1023) - 512; + zbox = (image[i] >> 20) - 512; + dx = (x[i][0] + xbox*xprd) - cm[0]; + dy = (x[i][1] + ybox*yprd) - cm[1]; + dz = (x[i][2] + zbox*zprd) - cm[2]; + tlocal[0] += dy*f[i][2] - dz*f[i][1]; + tlocal[1] += dz*f[i][0] - dx*f[i][2]; + tlocal[2] += dx*f[i][1] - dy*f[i][0]; + } + + MPI_Allreduce(tlocal,tq,3,MPI_DOUBLE,MPI_SUM,world); +} + +/* ---------------------------------------------------------------------- + compute the torque T (tq) on group of atoms in region + around center-of-mass cm + must unwrap atoms to compute T correctly +------------------------------------------------------------------------- */ + +void Group::torque(int igroup, double *cm, double *tq, int iregion) +{ + int groupbit = bitmask[igroup]; + Region *region = domain->regions[iregion]; + + double **x = atom->x; + double **f = atom->f; + int *mask = atom->mask; + int *image = atom->image; + int nlocal = atom->nlocal; + + int xbox,ybox,zbox; + double dx,dy,dz; + double xprd = domain->xprd; + double yprd = domain->yprd; + double zprd = domain->zprd; + double tlocal[3]; + tlocal[0] = tlocal[1] = tlocal[2] = 0.0; + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) { + xbox = (image[i] & 1023) - 512; + ybox = (image[i] >> 10 & 1023) - 512; + zbox = (image[i] >> 20) - 512; + dx = (x[i][0] + xbox*xprd) - cm[0]; + dy = (x[i][1] + ybox*yprd) - cm[1]; + dz = (x[i][2] + zbox*zprd) - cm[2]; + tlocal[0] += dy*f[i][2] - dz*f[i][1]; + tlocal[1] += dz*f[i][0] - dx*f[i][2]; + tlocal[2] += dx*f[i][1] - dy*f[i][0]; + } + + MPI_Allreduce(tlocal,tq,3,MPI_DOUBLE,MPI_SUM,world); +} + /* ---------------------------------------------------------------------- compute moment of inertia tensor around center-of-mass cm of group must unwrap atoms to compute itensor correctly diff --git a/src/group.h b/src/group.h index 35e800280e..46ed702cad 100644 --- a/src/group.h +++ b/src/group.h @@ -54,6 +54,8 @@ class Group : protected Pointers { double gyration(int, double, double *, int); void angmom(int, double *, double *); // angular momentum of group void angmom(int, double *, double *, int); + void torque(int, double *, double *); // torque on group + void torque(int, double *, double *, int); void inertia(int, double *, double [3][3]); // inertia tensor void inertia(int, double *, double [3][3], int); void omega(double *, double [3][3], double *); // angular velocity diff --git a/src/variable.cpp b/src/variable.cpp index 126d11d5d8..1136593216 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -2423,8 +2423,8 @@ int Variable::math_function(char *word, char *contents, Tree **tree, customize by adding a group function with optional region arg: count(group),mass(group),charge(group), xcm(group,dim),vcm(group,dim),fcm(group,dim), - bound(group,xmin),gyration(group),ke(group),angmom(group), - inertia(group,dim),omega(group,dim) + bound(group,xmin),gyration(group),ke(group),angmom(group,dim), + torque(group,dim),inertia(group,dim),omega(group,dim) ------------------------------------------------------------------------- */ int Variable::group_function(char *word, char *contents, Tree **tree, @@ -2438,7 +2438,8 @@ int Variable::group_function(char *word, char *contents, Tree **tree, strcmp(word,"vcm") && strcmp(word,"fcm") && strcmp(word,"bound") && strcmp(word,"gyration") && strcmp(word,"ke") && strcmp(word,"angmom") && - strcmp(word,"inertia") && strcmp(word,"omega")) + strcmp(word,"torque") && strcmp(word,"inertia") && + strcmp(word,"omega")) return 0; // parse contents for arg1,arg2,arg3 separated by commas @@ -2588,6 +2589,24 @@ int Variable::group_function(char *word, char *contents, Tree **tree, else if (strcmp(arg2,"z") == 0) value = lmom[2]; else error->all("Invalid group function in variable formula"); + } else if (strcmp(word,"torque") == 0) { + atom->check_mass(); + double xcm[3],tq[3]; + if (narg == 2) { + double masstotal = group->mass(igroup); + group->xcm(igroup,masstotal,xcm); + group->torque(igroup,xcm,tq); + } else if (narg == 3) { + int iregion = region_function(arg3); + double masstotal = group->mass(igroup,iregion); + group->xcm(igroup,masstotal,xcm,iregion); + group->torque(igroup,xcm,tq,iregion); + } else error->all("Invalid group function in variable formula"); + if (strcmp(arg2,"x") == 0) value = tq[0]; + else if (strcmp(arg2,"y") == 0) value = tq[1]; + else if (strcmp(arg2,"z") == 0) value = tq[2]; + else error->all("Invalid group function in variable formula"); + } else if (strcmp(word,"inertia") == 0) { atom->check_mass(); double xcm[3],inertia[3][3]; From 2bf2afd6fa7ef266de70265c913295b236e99040 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 24 Nov 2010 14:43:25 +0000 Subject: [PATCH 08/28] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5303 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/Section_commands.html | 28 ++++++++++++++-------------- doc/variable.html | 20 ++++++++++++-------- doc/variable.txt | 21 +++++++++++++-------- 3 files changed, 39 insertions(+), 30 deletions(-) diff --git a/doc/Section_commands.html b/doc/Section_commands.html index 74ed768f3c..5fb8988b45 100644 --- a/doc/Section_commands.html +++ b/doc/Section_commands.html @@ -311,7 +311,7 @@ included when LAMMPS was built. Not all packages are included in a default LAMMPS build. These dependencies are listed as Restrictions in the command's documentation.

-
+
@@ -335,7 +335,7 @@ in the command's documentation.

See the fix command for one-line descriptions of each style or click on the style itself for a full description:

-
angle_coeffangle_styleatom_modifyatom_stylebond_coeffbond_style
boundarychange_boxclearcommunicatecomputecompute_modify
create_atomscreate_boxdelete_atomsdelete_bondsdielectricdihedral_coeff
+
@@ -351,7 +351,7 @@ of each style or click on the style itself for a full description:

These are fix styles contributed by users, which can be used if LAMMPS is built with the appropriate package.

-
adaptaddforceaveforceave/atomave/correlateave/histoave/spatialave/time
bond/breakbond/createbond/swapbox/relaxdeformdepositdragdt/reset
efieldenforce2devaporateexternalfreezegravityheatindent
+
atcimdlangevin/effnph/effnpt/effnve/eff
nvt/effnvt/sllod/effqeq/reaxsmdtemp/rescale/eff
@@ -363,7 +363,7 @@ of each style or click on the style itself for a full description:

See the compute command for one-line descriptions of each style or click on the style itself for a full description:

- @@ -388,7 +388,7 @@ each style or click on the style itself for a full description:

See the pair_style command for an overview of pair potentials. Click on the style itself for a full description:

-
+
@@ -412,7 +412,7 @@ potentials. Click on the style itself for a full description:

These are pair styles contributed by users, which can be used if LAMMPS is built with the appropriate package.

-
nonehybridhybrid/overlayairebo
bornborn/coul/longbuckbuck/coul/cut
buck/coul/longcolloidcombcoul/cut
+
buck/coulcg/cmmcg/cmm/gpucg/cmm/coul/cut
cg/cmm/coul/longcg/cmm/coul/long/gpueam/cdeff/cut
lj/coulreax/c @@ -425,7 +425,7 @@ potentials. Click on the style itself for a full description:

See the bond_style command for an overview of bond potentials. Click on the style itself for a full description:

-
+
nonehybridclass2fene
fene/expandharmonicmorsenonlinear
quartictable @@ -438,7 +438,7 @@ potentials. Click on the style itself for a full description:

See the angle_style command for an overview of angle potentials. Click on the style itself for a full description:

-
+
- - + + @@ -476,10 +478,12 @@ the min/max of a particular coordinate for all atoms in the group. Gyration() computes the radius-of-gyration of the group of atoms. See the compute gyration command for a definition of the formula. Angmom() returns components of the angular momentum -of the group of atoms around its center of mass. Inertia() returns -one of 6 components of the inertia tensor of the group of atoms around -its center of mass. Omega() returns components of the angular -velocity of the group of atoms around its center of mass. +of the group of atoms around its center of mass. Torque() returns +components of the torque on the group of atoms around its center of +mass, based on current forces on the atoms. Inertia() returns one of +6 components of the inertia tensor of the group of atoms around its +center of mass. Omega() returns components of the angular velocity of +the group of atoms around its center of mass.

Region functions are specified exactly the same way as group functions except they take an extra argument which is the region ID. The diff --git a/doc/variable.txt b/doc/variable.txt index ae68785dbe..f7cb1c088d 100644 --- a/doc/variable.txt +++ b/doc/variable.txt @@ -47,11 +47,13 @@ style = {delete} or {index} or {loop} or {world} or {universe} or {uloop} or {st group functions = count(group), mass(group), charge(group), xcm(group,dim), vcm(group,dim), fcm(group,dim), bound(group,xmin), gyration(group), ke(group), - angmom(group,dim),inertia(group,dimdim),omega(group,dim) + angmom(group,dim), torque(group,dim), + inertia(group,dimdim), omega(group,dim) region functions = count(group,region), mass(group,region), charge(group,region), xcm(group,dim,region), vcm(group,dim,region), fcm(group,dim,region), bound(group,xmin,region), gyration(group,region), ke(group,reigon), - angmom(group,dim,region), inertia(group,dimdim,region),omega(group,dim,region) + angmom(group,dim,region), torque(group,dim,region), + inertia(group,dimdim,region), omega(group,dim,region) special functions = sum(x), min(x), max(x), ave(x), trap(x), gmask(x), rmask(x), grmask(x,y) atom value = mass\[i\], type\[i\], x\[i\], y\[i\], z\[i\], vx\[i\], vy\[i\], vz\[i\], fx\[i\], fy\[i\], fz\[i\] atom vector = mass, type, x, y, z, vx, vy, vz, fx, fy, fz @@ -269,12 +271,13 @@ Math operators: (), -x, x+y, x-y, x*y, x/y, x^y, x==y, x!=y, xy, x>= Math functions: sqrt(x), exp(x), ln(x), log(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x), random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x), ramp(x,y), stagger(x,y), logfreq(x,y,z), vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z) Group functions: count(ID), mass(ID), charge(ID), xcm(ID,dim), \ vcm(ID,dim), fcm(ID,dim), bound(ID,dir), \ - gyration(ID), ke(ID), angmom(ID,dim), \ + gyration(ID), ke(ID), angmom(ID,dim), torque(ID,dim), \ inertia(ID,dimdim), omega(ID,dim) Region functions: count(ID,IDR), mass(ID,IDR), charge(ID,IDR), \ xcm(ID,dim,IDR), vcm(ID,dim,IDR), fcm(ID,dim,IDR), \ bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR), \ - angmom(ID,dim,IDR), inertia(ID,dimdim,IDR), omega(ID,dim,IDR) + angmom(ID,dim,IDR), torque(ID,dim,IDR), \ + inertia(ID,dimdim,IDR), omega(ID,dim,IDR) Special functions: sum(x), min(x), max(x), ave(x), trap(x), gmask(x), rmask(x), grmask(x,y) Atom values: mass\[i\], type\[i\], x\[i\], y\[i\], z\[i\], \ vx\[i\], vy\[i\], vz\[i\], fx\[i\], fy\[i\], fz\[i\] @@ -475,10 +478,12 @@ the min/max of a particular coordinate for all atoms in the group. Gyration() computes the radius-of-gyration of the group of atoms. See the "compute gyration"_compute_gyration.html command for a definition of the formula. Angmom() returns components of the angular momentum -of the group of atoms around its center of mass. Inertia() returns -one of 6 components of the inertia tensor of the group of atoms around -its center of mass. Omega() returns components of the angular -velocity of the group of atoms around its center of mass. +of the group of atoms around its center of mass. Torque() returns +components of the torque on the group of atoms around its center of +mass, based on current forces on the atoms. Inertia() returns one of +6 components of the inertia tensor of the group of atoms around its +center of mass. Omega() returns components of the angular velocity of +the group of atoms around its center of mass. Region functions are specified exactly the same way as group functions except they take an extra argument which is the region ID. The From f830e06f4b81f64c8896043d6edb6fc48c764b98 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 24 Nov 2010 14:46:00 +0000 Subject: [PATCH 09/28] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5304 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/version.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/version.h b/src/version.h index 7c46deee24..ada3305c95 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "26 Nov 2010" +#define LAMMPS_VERSION "27 Nov 2010" From a029b1d9f58922faeb9ef574804bd820d2e1335d Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 24 Nov 2010 14:54:55 +0000 Subject: [PATCH 10/28] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5306 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/fix_rigid_nvt.cpp | 105 ++++++++++++++++++++++++++++++++++++++---- src/fix_rigid_nvt.h | 1 + 2 files changed, 96 insertions(+), 10 deletions(-) diff --git a/src/fix_rigid_nvt.cpp b/src/fix_rigid_nvt.cpp index 162fa72d4f..d3e8948b8b 100644 --- a/src/fix_rigid_nvt.cpp +++ b/src/fix_rigid_nvt.cpp @@ -42,7 +42,9 @@ FixRigidNVT::FixRigidNVT(LAMMPS *lmp, int narg, char **arg) : { // other settings are made by FixRigid parent + scalar_flag = 1; restart_global = 1; + extscalar = 1; // error checking // convert input period to frequency @@ -58,7 +60,7 @@ FixRigidNVT::FixRigidNVT(LAMMPS *lmp, int narg, char **arg) : if (t_iter < 1) error->all("Illegal fix_modify command"); if (t_order != 3 && t_order != 5) error->all("Fix_modify order must be 3 or 5"); - + allocate_chain(); allocate_order(); conjqm = memory->create_2d_double_array(nbody,4,"nve_rigid:conjqm"); @@ -104,7 +106,9 @@ void FixRigidNVT::init() for (int ibody = 0; ibody < nbody; ibody++) for (int k = 0; k < domain->dimension; k++) if (fabs(inertia[ibody][k]) < 1e-6) nf_r--; - + + // see Table 1 in Kamberaj et al + if (t_order == 3) { w[0] = 1.0 / (2.0 - pow(2.0, 1.0/3.0)); w[1] = 1.0 - 2.0*w[0]; @@ -200,12 +204,12 @@ void FixRigidNVT::initial_integrate(int vflag) xcm[ibody][1] += dtv * vcm[ibody][1]; xcm[ibody][2] += dtv * vcm[ibody][2]; - // step 1.3 - apply torque (body coords) to quaternion momentum - torque[ibody][0] *= tflag[ibody][0]; torque[ibody][1] *= tflag[ibody][1]; torque[ibody][2] *= tflag[ibody][2]; + // step 1.3 - apply torque (body coords) to quaternion momentum + matvec_rows(ex_space[ibody],ey_space[ibody],ez_space[ibody], torque[ibody],tbody); quatvec(quat[ibody],tbody,fquat); @@ -219,7 +223,7 @@ void FixRigidNVT::initial_integrate(int vflag) conjqm[ibody][2] *= scale_r; conjqm[ibody][3] *= scale_r; - // step 1.4 to 1.13 - use no_squish rotate to update p and q + // step 1.4 to 1.8 - use no_squish rotate to update p (i.e. conjqm) and q no_squish_rotate(3,conjqm[ibody],quat[ibody],inertia[ibody],dtq); no_squish_rotate(2,conjqm[ibody],quat[ibody],inertia[ibody],dtq); @@ -227,7 +231,7 @@ void FixRigidNVT::initial_integrate(int vflag) no_squish_rotate(2,conjqm[ibody],quat[ibody],inertia[ibody],dtq); no_squish_rotate(3,conjqm[ibody],quat[ibody],inertia[ibody],dtq); - // update the exyz_space + // update the exyz_space from new quaternion // transform p back to angmom // update angular velocity @@ -271,7 +275,7 @@ void FixRigidNVT::final_integrate() double tmp,scale_t,scale_r,akin_t,akin_r; double dtfm,xy,xz,yz; - // intialize velocity scale for translation and rotation + // compute velocity scales for translation and rotation tmp = -1.0 * dtq * eta_dot_t[0]; scale_t = exp(tmp); @@ -360,7 +364,7 @@ void FixRigidNVT::final_integrate() torque[ibody][1] = all[ibody][4]; torque[ibody][2] = all[ibody][5]; - // update vcm by 1/2 step + // 2.5-2.6 update vcm by 1/2 step dtfm = dtf / masstotal[ibody]; vcm[ibody][0] *= scale_t; @@ -370,22 +374,31 @@ void FixRigidNVT::final_integrate() vcm[ibody][1] += dtfm * fcm[ibody][1] * fflag[ibody][1]; vcm[ibody][2] += dtfm * fcm[ibody][2] * fflag[ibody][2]; - // update conjqm, then transform to angmom, set velocity again - // virial is already setup from initial_integrate + // 2.1-2.4 update conjqm, angular momentum and angular velocity + // apply body torque flags torque[ibody][0] *= tflag[ibody][0]; torque[ibody][1] *= tflag[ibody][1]; torque[ibody][2] *= tflag[ibody][2]; + // convert torque to the body frame + matvec_rows(ex_space[ibody],ey_space[ibody],ez_space[ibody], torque[ibody],tbody); + + // compute "force" for quaternion + quatvec(quat[ibody],tbody,fquat); + // update the conjugate quaternion momentum (conjqm) + conjqm[ibody][0] = scale_r * conjqm[ibody][0] + dtf2 * fquat[0]; conjqm[ibody][1] = scale_r * conjqm[ibody][1] + dtf2 * fquat[1]; conjqm[ibody][2] = scale_r * conjqm[ibody][2] + dtf2 * fquat[2]; conjqm[ibody][3] = scale_r * conjqm[ibody][3] + dtf2 * fquat[3]; + // compute angular momentum in the body frame then convert to the space-fixed frame + invquatvec(quat[ibody],conjqm[ibody],mbody); matvec_cols(ex_space[ibody],ey_space[ibody],ez_space[ibody], mbody,angmom[ibody]); @@ -394,6 +407,8 @@ void FixRigidNVT::final_integrate() angmom[ibody][1] *= 0.5; angmom[ibody][2] *= 0.5; + // compute new angular velocity + omega_from_angmom(angmom[ibody],ex_space[ibody],ey_space[ibody], ez_space[ibody],inertia[ibody],omega[ibody]); } @@ -535,6 +550,76 @@ void FixRigidNVT::write_restart(FILE *fp) delete list; } +/* ---------------------------------------------------------------------- + compute kinetic energy in the extended Hamiltonian + conserved quantity = sum of returned energy and potential energy +-----------------------------------------------------------------------*/ + +double FixRigidNVT::compute_scalar() +{ + int i,k,ibody; + double kt = boltz * t_target; + double energy,ke_t,ke_q,tmp,Pkq[4]; + + // compute the kinetic parts of H_NVE in Kameraj et al (JCP 2005, pp 224114) + + // translational kinetic energy + + ke_t = 0.0; + for (ibody = 0; ibody < nbody; ibody++) + ke_t += 0.5 * masstotal[ibody] * (vcm[ibody][0]*vcm[ibody][0] + + vcm[ibody][1]*vcm[ibody][1] + + vcm[ibody][2]*vcm[ibody][2]); + + // rotational kinetic energy + + ke_q = 0.0; + for (ibody = 0; ibody < nbody; ibody++) { + for (k = 1; k < 4; k++) { + if (k == 1) { + Pkq[0] = -quat[ibody][1]; + Pkq[1] = quat[ibody][0]; + Pkq[2] = quat[ibody][3]; + Pkq[3] = -quat[ibody][2]; + } else if (k == 2) { + Pkq[0] = -quat[ibody][2]; + Pkq[1] = -quat[ibody][3]; + Pkq[2] = quat[ibody][0]; + Pkq[3] = quat[ibody][1]; + } else if (k == 3) { + Pkq[0] = -quat[ibody][3]; + Pkq[1] = quat[ibody][2]; + Pkq[2] = -quat[ibody][1]; + Pkq[3] = quat[ibody][0]; + } + + tmp = conjqm[ibody][0]*Pkq[0] + conjqm[ibody][1]*Pkq[1] + + conjqm[ibody][2]*Pkq[2] + conjqm[ibody][3]*Pkq[3]; + tmp *= tmp; + + if (fabs(inertia[ibody][k-1]) < 1e-6) tmp = 0.0; + else tmp /= (8.0 * inertia[ibody][k-1]); + ke_q += tmp; + } + } + + energy = ke_t + ke_q; + + // thermostat chain energy: from equation 12 in Kameraj et al (JCP 2005) + + energy += kt * (nf_t * eta_t[0] + nf_r * eta_r[0]); + + for (i = 1; i < t_chain; i++) + energy += kt * (eta_t[i] + eta_r[i]); + + for (i = 0; i < t_chain; i++) { + energy += 0.5 * q_t[i] * (eta_dot_t[i] * eta_dot_t[i]); + energy += 0.5 * q_r[i] * (eta_dot_r[i] * eta_dot_r[i]); + } + + return energy; +} + /* ---------------------------------------------------------------------- use state info from restart file to restart the Fix ------------------------------------------------------------------------- */ diff --git a/src/fix_rigid_nvt.h b/src/fix_rigid_nvt.h index a5366919b4..0f69084145 100644 --- a/src/fix_rigid_nvt.h +++ b/src/fix_rigid_nvt.h @@ -32,6 +32,7 @@ class FixRigidNVT : public FixRigid { void setup(int); void initial_integrate(int); void final_integrate(); + double compute_scalar(); void write_restart(FILE *); void restart(char *); void reset_target(double); From a71cc659fa3ab210459a282a3435d85ed5cb9e82 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 24 Nov 2010 15:04:48 +0000 Subject: [PATCH 11/28] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5307 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/fix_rigid.html | 35 +++++++++++++++++++++-------------- doc/fix_rigid.txt | 35 +++++++++++++++++++++-------------- 2 files changed, 42 insertions(+), 28 deletions(-) diff --git a/doc/fix_rigid.html b/doc/fix_rigid.html index 6920208a96..13b63adb7f 100644 --- a/doc/fix_rigid.html +++ b/doc/fix_rigid.html @@ -272,21 +272,28 @@ for info on how to re-specify a fix in an input script that reads a restart file, so that the operation of the fix continues in an uninterrupted fashion.

-

None of the fix_modify options are relevant to these -fixes. +

The fix_modify energy option is supported by the +rigid/nvt fix to add the energy change induced by the thermostatting +to the system's potential energy as part of thermodynamic +output.

-

These fixes compute a global array of values which can be accessed by -various output commands. The number of rows -in the array is equal to the number of rigid bodies. The number of -columns is 15. Thus for each rigid body, 12 values are stored: the -xyz coords of the center of mass (COM), the xyz components of the COM -velocity, the xyz components of the force acting on the COM, the xyz -components of the torque acting on the COM, and the xyz image flags of -the COM, which have the same meaning as image flags for atom positions -(see the "dump" command). The force and torque values in the array -are not affected by the force and torque keywords in the fix rigid -command; they reflect values before any changes are made by those -keywords. +

The rigid/nvt fix computes a global scalar which can be accessed by +various output commands. The scalar value +calculated by the rigid/nvt fix is "extensive". The scalar is the +cumulative energy change due to the thermostatting the fix performs. +

+

All of these fixes compute a global array of values which can be +accessed by various output commands. The +number of rows in the array is equal to the number of rigid bodies. +The number of columns is 15. Thus for each rigid body, 12 values are +stored: the xyz coords of the center of mass (COM), the xyz components +of the COM velocity, the xyz components of the force acting on the +COM, the xyz components of the torque acting on the COM, and the xyz +image flags of the COM, which have the same meaning as image flags for +atom positions (see the "dump" command). The force and torque values +in the array are not affected by the force and torque keywords in +the fix rigid command; they reflect values before any changes are made +by those keywords.

The ordering of the rigid bodies (by row in the array) is as follows. For the single keyword there is just one rigid body. For the diff --git a/doc/fix_rigid.txt b/doc/fix_rigid.txt index 201f7be3d6..f224b605fa 100644 --- a/doc/fix_rigid.txt +++ b/doc/fix_rigid.txt @@ -261,21 +261,28 @@ for info on how to re-specify a fix in an input script that reads a restart file, so that the operation of the fix continues in an uninterrupted fashion. -None of the "fix_modify"_fix_modify.html options are relevant to these -fixes. +The "fix_modify"_fix_modify.html {energy} option is supported by the +rigid/nvt fix to add the energy change induced by the thermostatting +to the system's potential energy as part of "thermodynamic +output"_thermo_style.html. -These fixes compute a global array of values which can be accessed by -various "output commands"_Section_howto.html#4_15. The number of rows -in the array is equal to the number of rigid bodies. The number of -columns is 15. Thus for each rigid body, 12 values are stored: the -xyz coords of the center of mass (COM), the xyz components of the COM -velocity, the xyz components of the force acting on the COM, the xyz -components of the torque acting on the COM, and the xyz image flags of -the COM, which have the same meaning as image flags for atom positions -(see the "dump" command). The force and torque values in the array -are not affected by the {force} and {torque} keywords in the fix rigid -command; they reflect values before any changes are made by those -keywords. +The rigid/nvt fix computes a global scalar which can be accessed by +various "output commands"_Section_howto.html#4_15. The scalar value +calculated by the rigid/nvt fix is "extensive". The scalar is the +cumulative energy change due to the thermostatting the fix performs. + +All of these fixes compute a global array of values which can be +accessed by various "output commands"_Section_howto.html#4_15. The +number of rows in the array is equal to the number of rigid bodies. +The number of columns is 15. Thus for each rigid body, 12 values are +stored: the xyz coords of the center of mass (COM), the xyz components +of the COM velocity, the xyz components of the force acting on the +COM, the xyz components of the torque acting on the COM, and the xyz +image flags of the COM, which have the same meaning as image flags for +atom positions (see the "dump" command). The force and torque values +in the array are not affected by the {force} and {torque} keywords in +the fix rigid command; they reflect values before any changes are made +by those keywords. The ordering of the rigid bodies (by row in the array) is as follows. For the {single} keyword there is just one rigid body. For the From df96ce17b59923ee2279163f9b9b5a79b7ee296c Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 24 Nov 2010 15:05:03 +0000 Subject: [PATCH 12/28] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5308 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/fix_nh.html | 4 ++-- doc/fix_nh.txt | 5 ++--- 2 files changed, 4 insertions(+), 5 deletions(-) diff --git a/doc/fix_nh.html b/doc/fix_nh.html index 52e2c67054..b477cea8dd 100644 --- a/doc/fix_nh.html +++ b/doc/fix_nh.html @@ -379,8 +379,8 @@ and barostatting to the system's potential energy as part of

These fixes compute a global scalar and a global vector of quantities, which can be accessed by various output -commands. The scalar values calculated by -this fix are "extensive"; the vector values are "intensive". +commands. The scalar value calculated by +these fixes is "extensive"; the vector values are "intensive".

The scalar is the cumulative energy change due to the fix.

diff --git a/doc/fix_nh.txt b/doc/fix_nh.txt index 78a510402a..026caa8348 100644 --- a/doc/fix_nh.txt +++ b/doc/fix_nh.txt @@ -371,8 +371,8 @@ and barostatting to the system's potential energy as part of These fixes compute a global scalar and a global vector of quantities, which can be accessed by various "output -commands"_Section_howto.html#4_15. The scalar values calculated by -this fix are "extensive"; the vector values are "intensive". +commands"_Section_howto.html#4_15. The scalar value calculated by +these fixes is "extensive"; the vector values are "intensive". The scalar is the cumulative energy change due to the fix. @@ -433,7 +433,6 @@ limiting factor for numerical stability. Both factorizations are time-reversible and can be shown to preserve the phase space measure of the underlying non-Hamiltonian equations of motion. - [Restrictions:] Non-periodic dimensions cannot be barostatted. {Z}, {xz}, and {yz}, From 34d0dbea1b36de791a899ff6d6f4ffa3ce2d8770 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 24 Nov 2010 15:07:55 +0000 Subject: [PATCH 13/28] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5309 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/fix_rigid.h | 2 +- src/fix_rigid_nvt.cpp | 14 ++++++++++++++ src/fix_rigid_nvt.h | 1 + 3 files changed, 16 insertions(+), 1 deletion(-) diff --git a/src/fix_rigid.h b/src/fix_rigid.h index 2f2e2d0f53..efe77587b4 100644 --- a/src/fix_rigid.h +++ b/src/fix_rigid.h @@ -28,7 +28,7 @@ class FixRigid : public Fix { public: FixRigid(class LAMMPS *, int, char **); virtual ~FixRigid(); - int setmask(); + virtual int setmask(); virtual void init(); virtual void setup(int); virtual void initial_integrate(int); diff --git a/src/fix_rigid_nvt.cpp b/src/fix_rigid_nvt.cpp index d3e8948b8b..0f16ca1980 100644 --- a/src/fix_rigid_nvt.cpp +++ b/src/fix_rigid_nvt.cpp @@ -88,6 +88,20 @@ FixRigidNVT::~FixRigidNVT() /* ---------------------------------------------------------------------- */ +int FixRigidNVT::setmask() +{ + int mask = 0; + mask |= INITIAL_INTEGRATE; + mask |= FINAL_INTEGRATE; + mask |= PRE_NEIGHBOR; + mask |= THERMO_ENERGY; + mask |= INITIAL_INTEGRATE_RESPA; + mask |= FINAL_INTEGRATE_RESPA; + return mask; +} + +/* ---------------------------------------------------------------------- */ + void FixRigidNVT::init() { FixRigid::init(); diff --git a/src/fix_rigid_nvt.h b/src/fix_rigid_nvt.h index 0f69084145..da4c8184fb 100644 --- a/src/fix_rigid_nvt.h +++ b/src/fix_rigid_nvt.h @@ -28,6 +28,7 @@ class FixRigidNVT : public FixRigid { public: FixRigidNVT(class LAMMPS *, int, char **); ~FixRigidNVT(); + int setmask(); void init(); void setup(int); void initial_integrate(int); From c0497703c11346052fb6b8060ebdce03c83ddbd7 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 24 Nov 2010 15:12:07 +0000 Subject: [PATCH 14/28] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5310 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/version.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/version.h b/src/version.h index ada3305c95..2071042fd5 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "27 Nov 2010" +#define LAMMPS_VERSION "28 Nov 2010" From 47392a29d1c1ef3134f0266587cb782e92271383 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 24 Nov 2010 16:24:37 +0000 Subject: [PATCH 15/28] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5312 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/REPLICA/fix_neb.cpp | 31 +++++++++++++++++++++++++++---- src/REPLICA/neb.cpp | 9 +++++---- 2 files changed, 32 insertions(+), 8 deletions(-) diff --git a/src/REPLICA/fix_neb.cpp b/src/REPLICA/fix_neb.cpp index 652ba83755..8dfecad9f7 100644 --- a/src/REPLICA/fix_neb.cpp +++ b/src/REPLICA/fix_neb.cpp @@ -132,6 +132,7 @@ void FixNEB::min_setup(int vflag) void FixNEB::min_post_force(int vflag) { MPI_Status status; + MPI_Request request; double vprev,vnext,vmax,vmin; double delx,dely,delz; double delta1[3],delta2[3]; @@ -141,10 +142,21 @@ void FixNEB::min_post_force(int vflag) veng = pe->compute_scalar(); - if (ireplica < nreplica-1) + if (ireplica == 0) + MPI_Send(&veng,1,MPI_DOUBLE,procnext,0,uworld); + else if (ireplica == nreplica-1) { + MPI_Irecv(&vprev,1,MPI_DOUBLE,procprev,0,uworld,&request); + MPI_Wait(&request,&status); + } else MPI_Sendrecv(&veng,1,MPI_DOUBLE,procnext,0, &vprev,1,MPI_DOUBLE,procprev,0,uworld,&status); - if (ireplica > 0) + + if (ireplica == 0) { + MPI_Irecv(&vnext,1,MPI_DOUBLE,procnext,0,uworld,&request); + MPI_Wait(&request,&status); + } else if (ireplica == nreplica-1) + MPI_Send(&veng,1,MPI_DOUBLE,procprev,0,uworld); + else MPI_Sendrecv(&veng,1,MPI_DOUBLE,procprev,0, &vnext,1,MPI_DOUBLE,procnext,0,uworld,&status); @@ -157,10 +169,21 @@ void FixNEB::min_post_force(int vflag) int nlocal = atom->nlocal; if (nlocal != natoms) error->one("Atom count changed in fix neb"); - if (ireplica < nreplica-1) + if (ireplica == 0) + MPI_Send(x[0],3*nlocal,MPI_DOUBLE,procnext,0,uworld); + else if (ireplica == nreplica-1) { + MPI_Irecv(xprev[0],3*nlocal,MPI_DOUBLE,procprev,0,uworld,&request); + MPI_Wait(&request,&status); + } else MPI_Sendrecv(x[0],3*nlocal,MPI_DOUBLE,procnext,0, xprev[0],3*nlocal,MPI_DOUBLE,procprev,0,uworld,&status); - if (ireplica > 0) + + if (ireplica == 0) { + MPI_Irecv(xnext[0],3*nlocal,MPI_DOUBLE,procnext,0,uworld,&request); + MPI_Wait(&request,&status); + } else if (ireplica == nreplica-1) + MPI_Send(x[0],3*nlocal,MPI_DOUBLE,procprev,0,uworld); + else MPI_Sendrecv(x[0],3*nlocal,MPI_DOUBLE,procprev,0, xnext[0],3*nlocal,MPI_DOUBLE,procnext,0,uworld,&status); diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp index bed7a179ac..cc488e72fb 100644 --- a/src/REPLICA/neb.cpp +++ b/src/REPLICA/neb.cpp @@ -383,12 +383,13 @@ void NEB::print_status() for (int i = 1; i < nreplica; i++) rdist[i] = rdist[i-1] + all[i][1]; double endpt = rdist[nreplica-1] = rdist[nreplica-2] + all[nreplica-2][2]; - for (int i = 1; i < nreplica; i++) - rdist[i] /= endpt; + if (endpt > 0.0) + for (int i = 1; i < nreplica; i++) + rdist[i] /= endpt; // look up GradV for the initial, final, and climbing replicas - // These are identical to fnorm2, but better to be safe we - // take them straight from fix_neb + // these should be identical to fnorm2 + // but to be safe take them straight from fix neb double gradvnorm0, gradvnorm1, gradvnormc; From b22df84673c1c2ab3f4ced2676af58224456af0d Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 24 Nov 2010 16:27:32 +0000 Subject: [PATCH 16/28] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5313 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/version.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/version.h b/src/version.h index 2071042fd5..7a14ca54d4 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "28 Nov 2010" +#define LAMMPS_VERSION "29 Nov 2010" From 0dad5a85513bd0e3188e440319090b5d2e7ebf94 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 24 Nov 2010 16:41:36 +0000 Subject: [PATCH 17/28] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5315 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/USER-CG-CMM/Install.sh | 22 ++++++++++++++-------- src/USER-CG-CMM/Package.sh | 26 ++++++++++++++++++++++++++ src/USER-CG-CMM/cg_cmm_parms.h | 2 +- 3 files changed, 41 insertions(+), 9 deletions(-) create mode 100644 src/USER-CG-CMM/Package.sh diff --git a/src/USER-CG-CMM/Install.sh b/src/USER-CG-CMM/Install.sh index 2954dee31c..18dcb44d3a 100644 --- a/src/USER-CG-CMM/Install.sh +++ b/src/USER-CG-CMM/Install.sh @@ -2,8 +2,10 @@ if (test $1 = 1) then - cp angle_cg_cmm.h .. - cp angle_cg_cmm.cpp .. + if (test -e ../angle_harmonic.cpp) then + cp angle_cg_cmm.h .. + cp angle_cg_cmm.cpp .. + fi cp cg_cmm_parms.h .. cp cg_cmm_parms.cpp .. @@ -14,13 +16,16 @@ if (test $1 = 1) then cp pair_cg_cmm.h .. cp pair_cg_cmm_coul_cut.cpp .. cp pair_cg_cmm_coul_cut.h .. - cp pair_cg_cmm_coul_long.cpp .. - cp pair_cg_cmm_coul_long.h .. + + if (test -e ../pppm.cpp) then + cp pair_cg_cmm_coul_long.cpp .. + cp pair_cg_cmm_coul_long.h .. + fi elif (test $1 = 0) then - rm ../angle_cg_cmm.h - rm ../angle_cg_cmm.cpp + rm -f ../angle_cg_cmm.h + rm -f ../angle_cg_cmm.cpp rm ../cg_cmm_parms.h rm ../cg_cmm_parms.cpp @@ -31,7 +36,8 @@ elif (test $1 = 0) then rm ../pair_cg_cmm.h rm ../pair_cg_cmm_coul_cut.cpp rm ../pair_cg_cmm_coul_cut.h - rm ../pair_cg_cmm_coul_long.cpp - rm ../pair_cg_cmm_coul_long.h + + rm -f ../pair_cg_cmm_coul_long.cpp + rm -f ../pair_cg_cmm_coul_long.h fi diff --git a/src/USER-CG-CMM/Package.sh b/src/USER-CG-CMM/Package.sh new file mode 100644 index 0000000000..dcf6a81581 --- /dev/null +++ b/src/USER-CG-CMM/Package.sh @@ -0,0 +1,26 @@ +# Update package files in LAMMPS +# cp package file to src if doesn't exist or is different +# do not copy molecular and kspace files if corresponding versions do not exist + +for file in *.cpp *.h; do + if (test $file = angle_cg_cmm.cpp -a ! -e ../pair_angle_harmonic.cpp) then + continue + fi + if (test $file = angle_cg_cmm.h -a ! -e ../pair_angle_harmonic.h) then + continue + fi + if (test $file = pair_cg_cmm_coul_long.cpp -a ! -e ../pair_lj_cut_coul_long.cpp) then + continue + fi + if (test $file = pair_cg_cmm_coul_long.h -a ! -e ../pair_lj_cut_coul_long.h) then + continue + fi + + if (test ! -e ../$file) then + echo " creating src/$file" + cp $file .. + elif (test "`diff --brief $file ../$file`" != "") then + echo " updating src/$file" + cp $file .. + fi +done diff --git a/src/USER-CG-CMM/cg_cmm_parms.h b/src/USER-CG-CMM/cg_cmm_parms.h index ca1b0656b5..f696759d7a 100644 --- a/src/USER-CG-CMM/cg_cmm_parms.h +++ b/src/USER-CG-CMM/cg_cmm_parms.h @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- Common parameters for the CMM coarse grained MD potentials. - Contributing author: Axel Kohlmeyer + Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ #ifndef LMP_CG_CMM_PARMS_H From 38ab9087edbba29c6042d23390f59e238b795275 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 24 Nov 2010 16:41:43 +0000 Subject: [PATCH 18/28] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5316 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/MOLECULE/angle_cosine_delta.cpp | 2 +- src/Makefile | 38 ++++++++++++++--------------- src/OPT/Package.sh | 16 ++++++------ 3 files changed, 28 insertions(+), 28 deletions(-) diff --git a/src/MOLECULE/angle_cosine_delta.cpp b/src/MOLECULE/angle_cosine_delta.cpp index 84932225b7..3697bb87c7 100644 --- a/src/MOLECULE/angle_cosine_delta.cpp +++ b/src/MOLECULE/angle_cosine_delta.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Axel Kohlmeyer (U Penn), akohlmey at cmm.chem.upenn.edu + Contributing author: Axel Kohlmeyer (Temple U), akohlmey at gmail.com ------------------------------------------------------------------------- */ #include "math.h" diff --git a/src/Makefile b/src/Makefile index 182dbc2bec..7473b0e112 100755 --- a/src/Makefile +++ b/src/Makefile @@ -22,11 +22,11 @@ PACKUSER = user-ackland user-atc user-cd-eam user-cg-cmm user-eff \ PACKALL = $(PACKAGE) $(PACKUSER) -PACKAGEUC = $(shell perl -e 'printf("%s", uc("$(PACKAGE)"));') -PACKUSERUC = $(shell perl -e 'printf("%s", uc("$(PACKUSER)"));') +PACKAGEUC = $(shell echo $(PACKAGE) | tr a-z A-Z) +PACKUSERUC = $(shell echo $(PACKUSER) | tr a-z A-Z) -YESDIR = $(shell perl -e 'printf("%s", uc("$(@:yes-%=%)"));') -NODIR = $(shell perl -e 'printf("%s", uc("$(@:no-%=%)"));') +YESDIR = $(shell echo $(@:yes-%=%) | tr a-z A-Z) +NODIR = $(shell echo $(@:no-%=%) | tr a-z A-Z) # List of all targets @@ -63,7 +63,7 @@ help: .DEFAULT: @test -f MAKE/Makefile.$@ @if [ ! -d Obj_$@ ]; then mkdir Obj_$@; fi - @/bin/sh Make.sh style + @$(SHELL) Make.sh style @cp -p *.cpp *.h Obj_$@ @cp MAKE/Makefile.$@ Obj_$@/Makefile @if [ ! -e Makefile.package ]; then make package-regenerate; fi @@ -98,12 +98,12 @@ tar: # Update Makefile.lib and Makefile.list makelib: - @/bin/sh Make.sh style - @/bin/sh Make.sh Makefile.lib + @$(SHELL) Make.sh style + @$(SHELL) Make.sh Makefile.lib makelist: - @/bin/sh Make.sh style - @/bin/sh Make.sh Makefile.list + @$(SHELL) Make.sh style + @$(SHELL) Make.sh Makefile.list # Package management @@ -149,7 +149,7 @@ yes-%: echo "Package $(@:yes-%=%) does not exist"; \ else \ echo "Installing package $(@:yes-%=%)"; \ - cd $(YESDIR); /bin/sh Install.sh 1; \ + cd $(YESDIR); $(SHELL) Install.sh 1; \ fi; no-%: @@ -157,7 +157,7 @@ no-%: echo "Package $(@:no-%=%) does not exist"; \ else \ echo "Uninstalling package $(@:no-%=%), ignore errors"; \ - cd $(NODIR); /bin/sh Install.sh 0; cd ..; \ + cd $(NODIR); $(SHELL) Install.sh 0; cd ..; \ fi; # status = list differences between src and package files @@ -166,21 +166,21 @@ no-%: # regenerate = regenerate Makefile.package from Makefile.package.empty package-status: - @for p in $(PACKAGEUC); do /bin/sh Package.sh $$p status; done + @for p in $(PACKAGEUC); do $(SHELL) Package.sh $$p status; done @echo '' - @for p in $(PACKUSERUC); do /bin/sh Package.sh $$p status; done + @for p in $(PACKUSERUC); do $(SHELL) Package.sh $$p status; done package-update: - @for p in $(PACKAGEUC); do /bin/sh Package.sh $$p update; done + @for p in $(PACKAGEUC); do $(SHELL) Package.sh $$p update; done @echo '' - @for p in $(PACKUSERUC); do /bin/sh Package.sh $$p update; done + @for p in $(PACKUSERUC); do $(SHELL) Package.sh $$p update; done package-overwrite: - @for p in $(PACKAGEUC); do /bin/sh Package.sh $$p overwrite; done + @for p in $(PACKAGEUC); do $(SHELL) Package.sh $$p overwrite; done @echo '' - @for p in $(PACKUSERUC); do /bin/sh Package.sh $$p overwrite; done + @for p in $(PACKUSERUC); do $(SHELL) Package.sh $$p overwrite; done package-regenerate: @cp Makefile.package.empty Makefile.package - @for p in $(PACKAGEUC); do /bin/sh Package.sh $$p regenerate; done - @for p in $(PACKUSERUC); do /bin/sh Package.sh $$p regenerate; done + @for p in $(PACKAGEUC); do $(SHELL) Package.sh $$p regenerate; done + @for p in $(PACKUSERUC); do $(SHELL) Package.sh $$p regenerate; done diff --git a/src/OPT/Package.sh b/src/OPT/Package.sh index 4780f3a938..a822239950 100644 --- a/src/OPT/Package.sh +++ b/src/OPT/Package.sh @@ -3,28 +3,28 @@ # do not copy eam and charmm files if non-OPT versions do not exist for file in *.cpp *.h; do - if (test $file == pair_eam_opt.cpp -a ! -e ../pair_eam.cpp) then + if (test $file = pair_eam_opt.cpp -a ! -e ../pair_eam.cpp) then continue fi - if (test $file == pair_eam_opt.h -a ! -e ../pair_eam.cpp) then + if (test $file = pair_eam_opt.h -a ! -e ../pair_eam.cpp) then continue fi - if (test $file == pair_eam_alloy_opt.cpp -a ! -e ../pair_eam.cpp) then + if (test $file = pair_eam_alloy_opt.cpp -a ! -e ../pair_eam.cpp) then continue fi - if (test $file == pair_eam_alloy_opt.h -a ! -e ../pair_eam.cpp) then + if (test $file = pair_eam_alloy_opt.h -a ! -e ../pair_eam.cpp) then continue fi - if (test $file == pair_eam_fs_opt.cpp -a ! -e ../pair_eam.cpp) then + if (test $file = pair_eam_fs_opt.cpp -a ! -e ../pair_eam.cpp) then continue fi - if (test $file == pair_eam_fs_opt.h -a ! -e ../pair_eam.cpp) then + if (test $file = pair_eam_fs_opt.h -a ! -e ../pair_eam.cpp) then continue fi - if (test $file == pair_lj_charmm_coul_long_opt.cpp -a ! -e ../pair_lj_charmm_coul_long.cpp) then + if (test $file = pair_lj_charmm_coul_long_opt.cpp -a ! -e ../pair_lj_charmm_coul_long.cpp) then continue fi - if (test $file == pair_lj_charmm_coul_long_opt.h -a ! -e ../pair_lj_charmm_coul_long.cpp) then + if (test $file = pair_lj_charmm_coul_long_opt.h -a ! -e ../pair_lj_charmm_coul_long.cpp) then continue fi From 3ed80aea4d8caf6cc48300469ef1a839357b03fe Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 24 Nov 2010 20:38:34 +0000 Subject: [PATCH 19/28] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5317 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- python/examples/pizza/vmd.py | 205 +++++++++++++++++++++++++++++++++++ 1 file changed, 205 insertions(+) create mode 100644 python/examples/pizza/vmd.py diff --git a/python/examples/pizza/vmd.py b/python/examples/pizza/vmd.py new file mode 100644 index 0000000000..06212dc997 --- /dev/null +++ b/python/examples/pizza/vmd.py @@ -0,0 +1,205 @@ +# +# Minimalistic VMD embedding for Pizza.py +# +# This class will replace the VMD startup script, +# open a pipe to the executable, and feed it Tcl +# command lines one at a time. +# +# (c) 2010 Axel Kohlmeyer + +oneline = "Control VMD from python." + +docstr = """ +v = vmd() start up VMD +v.stop() shut down VMD instance +v.clear() delete all visualizations + +v.rep(style) set default representation style. One of + (Lines|VDW|Licorice|DynamicBonds|Points|CPK) +v.new(file[,type]) load new file (default file type 'lammpstrj') +v.data(file[,atomstyle]) load new data file (default atom style 'full') +v.replace(file[,type]) replace current frames with new file +v.append(file[,type]) append file to current frame(s) +v.set(snap,x,y,z,(True|False)) set coordinates from a pizza.py snapshot to new or current frame + +v.frame(frame) set current frame +v.flush() flush pending input to VMD and update GUI +v.read(file) read Tcl script file (e.g. saved state) + +v.enter() enter interactive shell +v.debug([True|False]) display generated VMD script commands? +""" + +# Imports and external programs + +import types, os +import numpy + +try: from DEFAULTS import PIZZA_VMDNAME +except: PIZZA_VMDNAME = "vmd" +try: from DEFAULTS import PIZZA_VMDDIR +except: PIZZA_VMDDIR = "/usr/local/lib/vmd" +try: from DEFAULTS import PIZZA_VMDDEV +except: PIZZA_VMDDEV = "win" +try: from DEFAULTS import PIZZA_VMDARCH +except: PIZZA_VMDARCH = "LINUX" + +try: import pexpect +except: + print "pexpect from http://pypi.python.org/pypi/pexpect/ is required for vmd module" + raise +# Class definition + +class vmd: + + # -------------------------------------------------------------------- + + def __init__(self): + self.vmddir = PIZZA_VMDDIR + self.vmdexe = PIZZA_VMDDIR + '/' + PIZZA_VMDNAME + '_' + PIZZA_VMDARCH + # these are all defaults copied from the vmd launch script + os.environ['VMDDIR'] = PIZZA_VMDDIR + os.environ['VMDDISPLAYDEVICE'] = PIZZA_VMDDEV + os.environ['VMDSCRPOS'] = "596 190" + os.environ['VMDSCRSIZE'] = "669 834" + os.environ['VMDSCRHEIGHT'] = "6.0" + os.environ['VMDSCRDIST'] = "-2.0" + os.environ['VMDTITLE'] = "on" + os.environ['TCL_LIBRARY'] = PIZZA_VMDDIR + "/scripts/tcl" + os.environ['STRIDE_BIN'] = PIZZA_VMDDIR + "/stride_" + PIZZA_VMDARCH + os.environ['SURF_BIN'] = PIZZA_VMDDIR + "/surf_" + PIZZA_VMDARCH + os.environ['TACHYON_BIN'] = PIZZA_VMDDIR + "/tachyon_" + PIZZA_VMDARCH + ldpath = os.environ.get('LD_LIBRARY_PATH','') + if ldpath == '': + os.environ['LD_LIBRARY_PATH'] = PIZZA_VMDDIR + else: + os.environ['LD_LIBRARY_PATH'] = ldpath + ':' + PIZZA_VMDDIR + ldpath = os.environ.get('LD_LIBRARY_PATH','') + if ldpath == '': + os.environ['PYTHONPATH'] = PIZZA_VMDDIR + else: + os.environ['PYTHONPATH'] = PIZZA_VMDDIR + "/scripts/python" + self.debugme = False + # open pipe to vmd and wait until we have a prompt + self.VMD = pexpect.spawn(self.vmdexe) + self.VMD.expect('vmd >') + + # -------------------------------------------------------------------- + # post command to vmd and wait until the prompt returns. + def __call__(self,command): + if self.VMD.isalive(): + self.VMD.sendline(command) + self.VMD.expect('vmd >') + if self.debugme: + print "call+result:"+self.VMD.before + return + + # -------------------------------------------------------------------- + # exit VMD + def stop(self): + self.__call__("quit") + del self.VMD + + # -------------------------------------------------------------------- + # force VMD display and GUI update. + def flush(self): + self.__call__('display update ui') + + # -------------------------------------------------------------------- + # turn on debugging info + def debug(self,status=True): + if status and not self.debugme: + print 'Turning vmd.py debugging ON.' + if not status and self.debugme: + print 'Turning vmd.py debugging OFF.' + self.debugme = status + + # -------------------------------------------------------------------- + # emulate a regular tcl command prompt + def enter(self,mode='tcl'): + self.__call__('menu main off') + self.__call__('menu main on') + while 1: + try: + command = raw_input("vmd > ") + except EOFError: + print "(EOF)" + self.__call__('menu main off') + return + if command == "quit" or command == "exit": + self.__call__('menu main off') + return + if command == "gopython": + print "gopython not supported here" + continue + self.__call__(command) + + # -------------------------------------------------------------------- + # read and execute tcl script file (e.g. a saved state) + def read(self,filename): + self.__call__('play ' + filename) + self.flush() + + # -------------------------------------------------------------------- + # remove all molecules, data and visualizations + def clear(self): + self.__call__("mol delete all") + + # -------------------------------------------------------------------- + # navigate to a given frame + def rep(self,style='Lines'): + if style == 'Lines' or style == 'VDW' or style == 'Licorice' \ + or style == 'DynamicBonds' or style == 'Points' or style == 'CPK': + self.__call__('mol default style ' + style) + # -------------------------------------------------------------------- + # navigate to a given frame + def frame(self,framespec): + self.__call__('animate goto ' + str(framespec)) + + # -------------------------------------------------------------------- + # load a new molecule from a file supported by a molfile plugin + def new(self,filename,filetype='lammpstrj'): + self.__call__('mol new ' + filename + ' type ' + filetype + ' waitfor all') + self.flush() + + # -------------------------------------------------------------------- + # load a new molecule from a data file via the topotools plugin + def data(self,filename,atomstyle='full'): + self.__call__('package require topotools 1.0') + self.__call__('topo readlammpsdata ' + filename + ' ' + atomstyle) + self.flush() + + # -------------------------------------------------------------------- + # append all frames from a given file to the current molecule + def append(self,filename,filetype='lammpstrj'): + self.__call__('set tmol [molinfo top]') + self.__call__('array set viewpoints {}') + self.__call__('foreach mol [molinfo list] { set viewpoints($mol) [molinfo $mol get { center_matrix rotate_matrix scale_matrix global_matrix}]}') + self.__call__('mol addfile ' + filename + ' mol $tmol type ' + filetype + ' waitfor all') + self.__call__('foreach mol [molinfo list] { molinfo $mol set {center_matrix rotate_matrix scale_matrix global_matrix} $viewpoints($mol)}') + self.flush() + + # -------------------------------------------------------------------- + # replace all frames of a molecule with those from a given file + def update(self,filename,filetype='lammpstrj'): + self.__call__('set tmol [molinfo top]') + self.__call__('array set viewpoints {}') + self.__call__('foreach mol [molinfo list] {set viewpoints($mol) [molinfo $mol get { center_matrix rotate_matrix scale_matrix global_matrix}]}') + self.__call__('animate delete all $tmol') + self.__call__('mol addfile ' + filename + ' mol $tmol type ' + filetype + ' waitfor all') + self.__call__('foreach mol [molinfo list] {molinfo $mol set {center_matrix rotate_matrix scale_matrix global_matrix} $viewpoints($mol)}') + self.flush() + + # -------------------------------------------------------------------- + # add or overwrite coordinates with coordinates in a snapshot + def set(self,snap,x,y,z,append=True): + self.__call__('set vmdsel [atomselect top all]') + if append: + self.__call__('animate dup [molinfo top]') + cmd = '$vmdsel set {x y z} {' + for idx in range(0,snap.natoms): + cmd += ' {'+str(snap[idx,x])+' '+str(snap[idx,y])+' '+str(snap[idx,z])+'}' + cmd += '}' + self.__call__(cmd) + self.__call__('$vmdsel delete ; unset vmdsel') + self.flush() From ab7699eecd0431231d8f69c76a87b5380e16f38d Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 24 Nov 2010 20:38:59 +0000 Subject: [PATCH 20/28] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5318 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- python/examples/viz_vmd.py | 91 ++++++++++++++ python/examples/vizplotgui_atomeye.py | 8 +- python/examples/vizplotgui_gl.py | 8 +- python/examples/vizplotgui_pymol.py | 4 +- python/examples/vizplotgui_vmd.py | 173 ++++++++++++++++++++++++++ 5 files changed, 274 insertions(+), 10 deletions(-) create mode 100755 python/examples/viz_vmd.py create mode 100755 python/examples/vizplotgui_vmd.py diff --git a/python/examples/viz_vmd.py b/python/examples/viz_vmd.py new file mode 100755 index 0000000000..bce8360d35 --- /dev/null +++ b/python/examples/viz_vmd.py @@ -0,0 +1,91 @@ +#!/usr/local/bin/python -i +# preceeding line should have path for Python on your machine + +# viz_vmd.py +# Purpose: viz running LAMMPS simulation via VMD +# Syntax: viz_vmd.py in.lammps Nfreq Nsteps +# in.lammps = LAMMPS input script +# Nfreq = dump and viz shapshot every this many steps +# Nsteps = run for this many steps + +import sys +sys.path.append("./pizza") + +# parse command line + +argv = sys.argv +if len(argv) != 4: + print "Syntax: viz_vmd.py in.lammps Nfreq Nsteps" + sys.exit() + +infile = sys.argv[1] +nfreq = int(sys.argv[2]) +nsteps = int(sys.argv[3]) + +me = 0 +# uncomment if running in parallel via Pypar +#import pypar +#me = pypar.rank() +#nprocs = pypar.size() + +from lammps import lammps +lmp = lammps() + +# run infile all at once +# assumed to have no run command in it + +lmp.file(infile) +lmp.command("thermo %d" % nfreq) +lmp.command("dump python all atom %d tmp.dump" % nfreq) + +# initial 0-step run to generate dump file and image + +lmp.command("run 0 pre yes post no") +ntimestep = 0 + +# wrapper on VMD window via Pizza.py vmd tool +# just proc 0 handles reading of dump file and viz + +if me == 0: + from vmd import vmd + v = vmd() + v('menu main off') + v.rep('VDW') + + from dump import dump + from pdbfile import pdbfile + + d = dump('tmp.dump',0) + p = pdbfile(d) + d.next() + d.unscale() + p.single(ntimestep) + v.new('tmp.pdb','pdb') + +# run nfreq steps at a time w/out pre/post, read dump snapshot, display it + +while ntimestep < nsteps: + lmp.command("run %d pre no post no" % nfreq) + ntimestep += nfreq + if me == 0: + d.next() + d.unscale() + p.single(ntimestep) + # add frame to current data set + v.append('tmp.pdb','pdb') + # delete all frame and add new. + #v.update('tmp.dump') + +lmp.command("run 0 pre no post yes") + +if me == 0: + v.flush() + # uncomment the following, if you want to work with the viz some more. + #v('menu main on') + #print "type quit to terminate." + #v.enter() + #v.stop() + +# uncomment if running in parallel via Pypar +#print "Proc %d out of %d procs has" % (me,nprocs), lmp +#pypar.finalize() diff --git a/python/examples/vizplotgui_atomeye.py b/python/examples/vizplotgui_atomeye.py index 7969e8a1bd..879b6b061a 100755 --- a/python/examples/vizplotgui_atomeye.py +++ b/python/examples/vizplotgui_atomeye.py @@ -1,9 +1,9 @@ #!/usr/local/bin/python -i # preceeding line should have path for Python on your machine -# vizplotgui.py -# Purpose: viz running LAMMPS simulation with plot and GUI -# Syntax: vizplotgui.py in.lammps Nfreq compute-ID +# vizplotgui_atomeye.py +# Purpose: viz running LAMMPS simulation via AtomEye with plot and GUI +# Syntax: vizplotgui_atomeye.py in.lammps Nfreq compute-ID # in.lammps = LAMMPS input script # Nfreq = plot data point and viz shapshot every this many steps # compute-ID = ID of compute that calculates temperature @@ -49,7 +49,7 @@ def update(ntimestep): argv = sys.argv if len(argv) != 4: - print "Syntax: vizplotgui.py in.lammps Nfreq compute-ID" + print "Syntax: vizplotgui_atomeye.py in.lammps Nfreq compute-ID" sys.exit() infile = sys.argv[1] diff --git a/python/examples/vizplotgui_gl.py b/python/examples/vizplotgui_gl.py index e134c8791d..a0d84383e7 100755 --- a/python/examples/vizplotgui_gl.py +++ b/python/examples/vizplotgui_gl.py @@ -1,9 +1,9 @@ #!/usr/local/bin/python -i # preceeding line should have path for Python on your machine -# vizplotgui.py -# Purpose: viz running LAMMPS simulation with plot and GUI -# Syntax: vizplotgui.py in.lammps Nfreq compute-ID +# vizplotgui_gl.py +# Purpose: viz running LAMMPS simulation via GL tool with plot and GUI +# Syntax: vizplotgui_gl.py in.lammps Nfreq compute-ID # in.lammps = LAMMPS input script # Nfreq = plot data point and viz shapshot every this many steps # compute-ID = ID of compute that calculates temperature @@ -46,7 +46,7 @@ def update(ntimestep): argv = sys.argv if len(argv) != 4: - print "Syntax: vizplotgui.py in.lammps Nfreq compute-ID" + print "Syntax: vizplotgui_gl.py in.lammps Nfreq compute-ID" sys.exit() infile = sys.argv[1] diff --git a/python/examples/vizplotgui_pymol.py b/python/examples/vizplotgui_pymol.py index d5b356e390..0ec2c9fe10 100755 --- a/python/examples/vizplotgui_pymol.py +++ b/python/examples/vizplotgui_pymol.py @@ -2,7 +2,7 @@ # preceeding line should have path for Python on your machine # vizplotgui_pymol.py -# Purpose: viz running LAMMPS simulation with plot and GUI +# Purpose: viz running LAMMPS simulation via PyMol with plot and GUI # Syntax: vizplotgui_pymol.py in.lammps Nfreq compute-ID # in.lammps = LAMMPS input script # Nfreq = plot data point and viz shapshot every this many steps @@ -48,7 +48,7 @@ def update(ntimestep): argv = sys.argv if len(argv) != 4: - print "Syntax: vizplotgui.py in.lammps Nfreq compute-ID" + print "Syntax: vizplotgui_pymol.py in.lammps Nfreq compute-ID" sys.exit() infile = sys.argv[1] diff --git a/python/examples/vizplotgui_vmd.py b/python/examples/vizplotgui_vmd.py new file mode 100755 index 0000000000..0db1791595 --- /dev/null +++ b/python/examples/vizplotgui_vmd.py @@ -0,0 +1,173 @@ +#!/usr/local/bin/python -i +# preceeding line should have path for Python on your machine + +# vizplotgui_vmd.py +# Purpose: viz running LAMMPS simulation via VMD with plot and GUI +# Syntax: vizplotgui_vmd.py in.lammps Nfreq compute-ID +# in.lammps = LAMMPS input script +# Nfreq = plot data point and viz shapshot every this many steps +# compute-ID = ID of compute that calculates temperature +# (or any other scalar quantity) + +# IMPORTANT: this script cannot yet be run in parallel via Pypar, +# because I can't seem to do a MPI-style broadcast in Pypar + +import sys,time +sys.path.append("./pizza") + +# methods called by GUI + +def run(): + global runflag + runflag = 1 +def stop(): + global runflag + runflag = 0 +def settemp(value): + global temptarget + temptarget = slider.get() +def quit(): + global breakflag + breakflag = 1 + +# method called by timestep loop every Nfreq steps +# read dump snapshot and viz it, update plot with compute value + +def update(ntimestep): + d.next() + d.unscale() + p.single(ntimestep) + v.append('tmp.pdb','pdb') + value = lmp.extract_compute(compute,0,0) + xaxis.append(ntimestep) + yaxis.append(value) + gn.plot(xaxis,yaxis) + +# parse command line + +argv = sys.argv +if len(argv) != 4: + print "Syntax: vizplotgui_vmd.py in.lammps Nfreq compute-ID" + sys.exit() + +infile = sys.argv[1] +nfreq = int(sys.argv[2]) +compute = sys.argv[3] + +me = 0 +# uncomment if running in parallel via Pypar +#import pypar +#me = pypar.rank() +#nprocs = pypar.size() + +from lammps import lammps +lmp = lammps() + +# run infile all at once +# assumed to have no run command in it +# dump a file in native LAMMPS dump format for Pizza.py dump tool + +lmp.file(infile) +lmp.command("thermo %d" % nfreq) +lmp.command("dump python all atom %d tmp.dump" % nfreq) + +# initial 0-step run to generate initial 1-point plot, dump file, and image + +lmp.command("run 0 pre yes post no") +value = lmp.extract_compute(compute,0,0) +ntimestep = 0 +xaxis = [ntimestep] +yaxis = [value] + +breakflag = 0 +runflag = 0 +temptarget = 1.0 + +# wrapper on VMD window via Pizza.py vmd tool +# just proc 0 handles reading of dump file and viz + +if me == 0: + from vmd import vmd + v = vmd() + v('menu main off') + v.rep('VDW') + + from dump import dump + from pdbfile import pdbfile + + d = dump('tmp.dump',0) + p = pdbfile(d) + d.next() + d.unscale() + p.single(ntimestep) + v.new('tmp.pdb','pdb') + +# display GUI with run/stop buttons and slider for temperature + +if me == 0: + from Tkinter import * + tkroot = Tk() + tkroot.withdraw() + root = Toplevel(tkroot) + root.title("LAMMPS GUI") + + frame = Frame(root) + Button(frame,text="Run",command=run).pack(side=LEFT) + Button(frame,text="Stop",command=stop).pack(side=LEFT) + slider = Scale(frame,from_=0.0,to=5.0,resolution=0.1, + orient=HORIZONTAL,label="Temperature") + slider.bind('',settemp) + slider.set(temptarget) + slider.pack(side=LEFT) + Button(frame,text="Quit",command=quit).pack(side=RIGHT) + frame.pack() + tkroot.update() + +# wrapper on GnuPlot via Pizza.py gnu tool + +if me == 0: + from gnu import gnu + gn = gnu() + gn.plot(xaxis,yaxis) + gn.title(compute,"Timestep","Temperature") + +# endless loop, checking status of GUI settings every Nfreq steps +# run with pre yes/no and post yes/no depending on go/stop status +# re-invoke fix langevin with new seed when temperature slider changes +# after re-invoke of fix langevin, run with pre yes + +running = 0 +temp = temptarget +seed = 12345 + +lmp.command("fix 2 all langevin %g %g 0.1 %d" % (temp,temp,seed)) + +while 1: + if me == 0: tkroot.update() + if temp != temptarget: + temp = temptarget + seed += me+1 + lmp.command("fix 2 all langevin %g %g 0.1 12345" % (temp,temp)) + running = 0 + if runflag and running: + lmp.command("run %d pre no post no" % nfreq) + ntimestep += nfreq + if me == 0: update(ntimestep) + elif runflag and not running: + lmp.command("run %d pre yes post no" % nfreq) + ntimestep += nfreq + if me == 0: update(ntimestep) + elif not runflag and running: + lmp.command("run %d pre no post yes" % nfreq) + ntimestep += nfreq + if me == 0: update(ntimestep) + if breakflag: break + if runflag: running = 1 + else: running = 0 + time.sleep(0.01) + +lmp.command("run 0 pre no post yes") + +# uncomment if running in parallel via Pypar +#print "Proc %d out of %d procs has" % (me,nprocs), lmp +#pypar.finalize() From 509fe6fe17cbb27188794042e4abab8030cd9602 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 24 Nov 2010 20:40:51 +0000 Subject: [PATCH 21/28] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5319 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- python/examples/viz_atomeye.py | 8 ++++---- python/examples/viz_gl.py | 6 +++--- 2 files changed, 7 insertions(+), 7 deletions(-) diff --git a/python/examples/viz_atomeye.py b/python/examples/viz_atomeye.py index 64f7505eda..cc77409519 100755 --- a/python/examples/viz_atomeye.py +++ b/python/examples/viz_atomeye.py @@ -1,9 +1,9 @@ #!/usr/local/bin/python -i # preceeding line should have path for Python on your machine -# viz.py -# Purpose: viz running LAMMPS simulation via GL tool in Pizza.py -# Syntax: viz.py in.lammps Nfreq Nsteps +# viz_atomeye.py +# Purpose: viz running LAMMPS simulation via AtomEye +# Syntax: viz_atomeye.py in.lammps Nfreq Nsteps # in.lammps = LAMMPS input script # Nfreq = dump and viz shapshot every this many steps # Nsteps = run for this many steps @@ -18,7 +18,7 @@ ATOMEYE3 = "/home/sjplimp/tools/atomeye3/A3.i686-20060530" argv = sys.argv if len(argv) != 4: - print "Syntax: viz.py in.lammps Nfreq Nsteps" + print "Syntax: viz_atomeye.py in.lammps Nfreq Nsteps" sys.exit() infile = sys.argv[1] diff --git a/python/examples/viz_gl.py b/python/examples/viz_gl.py index 8117e70e29..05e9c99251 100755 --- a/python/examples/viz_gl.py +++ b/python/examples/viz_gl.py @@ -1,9 +1,9 @@ #!/usr/local/bin/python -i # preceeding line should have path for Python on your machine -# viz.py +# viz_gl.py # Purpose: viz running LAMMPS simulation via GL tool in Pizza.py -# Syntax: viz.py in.lammps Nfreq Nsteps +# Syntax: viz_gl.py in.lammps Nfreq Nsteps # in.lammps = LAMMPS input script # Nfreq = dump and viz shapshot every this many steps # Nsteps = run for this many steps @@ -15,7 +15,7 @@ sys.path.append("./pizza") argv = sys.argv if len(argv) != 4: - print "Syntax: viz.py in.lammps Nfreq Nsteps" + print "Syntax: viz_gl.py in.lammps Nfreq Nsteps" sys.exit() infile = sys.argv[1] From 5d199c90cd8d9181cc4a9f76354fccbcc904ca92 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 24 Nov 2010 20:45:17 +0000 Subject: [PATCH 22/28] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5320 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- python/examples/pizza/vmd.py | 30 +++++++++++++++++++++--------- 1 file changed, 21 insertions(+), 9 deletions(-) diff --git a/python/examples/pizza/vmd.py b/python/examples/pizza/vmd.py index 06212dc997..8b61ee2d81 100644 --- a/python/examples/pizza/vmd.py +++ b/python/examples/pizza/vmd.py @@ -1,13 +1,20 @@ +# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html +# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories # -# Minimalistic VMD embedding for Pizza.py -# -# This class will replace the VMD startup script, -# open a pipe to the executable, and feed it Tcl -# command lines one at a time. -# -# (c) 2010 Axel Kohlmeyer +# Copyright (2005) 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. -oneline = "Control VMD from python." +# vmd tool + +# Minimalistic VMD embedding for Pizza.py +# (c) 2010 Axel Kohlmeyer +# This class will replace the VMD startup script, +# open a pipe to the executable, +# and feed it Tcl command lines one at a time + +oneline = "Control VMD from python" docstr = """ v = vmd() start up VMD @@ -30,6 +37,9 @@ v.enter() enter interactive shell v.debug([True|False]) display generated VMD script commands? """ +# History +# 11/10, Axel Kohlmeyer (Temple U): original version + # Imports and external programs import types, os @@ -46,8 +56,10 @@ except: PIZZA_VMDARCH = "LINUX" try: import pexpect except: - print "pexpect from http://pypi.python.org/pypi/pexpect/ is required for vmd module" + print "pexpect from http://pypi.python.org/pypi/pexpect", \ + "is required for vmd tool" raise + # Class definition class vmd: From f3f2d08e11db78763dacd99dff7da4b689d6164a Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 24 Nov 2010 20:48:24 +0000 Subject: [PATCH 23/28] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5321 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/version.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/version.h b/src/version.h index 7a14ca54d4..6773201cdb 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "29 Nov 2010" +#define LAMMPS_VERSION "30 Nov 2010" From 9e0598d9189193c0d8ecb6e1851aca53004818ad Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 24 Nov 2010 21:27:39 +0000 Subject: [PATCH 24/28] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5323 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- python/examples/viz_atomeye.py | 5 +++-- python/examples/vizplotgui_atomeye.py | 3 ++- 2 files changed, 5 insertions(+), 3 deletions(-) diff --git a/python/examples/viz_atomeye.py b/python/examples/viz_atomeye.py index cc77409519..c068e69079 100755 --- a/python/examples/viz_atomeye.py +++ b/python/examples/viz_atomeye.py @@ -11,8 +11,9 @@ import sys,os # set this to point to AtomEye version 3 executable - -ATOMEYE3 = "/home/sjplimp/tools/atomeye3/A3.i686-20060530" +# first line if want AtomEye output to screen, 2nd line to file +#ATOMEYE3 = "/home/sjplimp/tools/atomeye3/A3.i686-20060530" +ATOMEYE3 = "/home/sjplimp/tools/atomeye3/A3.i686-20060530 > atomeye.out" # parse command line diff --git a/python/examples/vizplotgui_atomeye.py b/python/examples/vizplotgui_atomeye.py index 879b6b061a..6da801eb3d 100755 --- a/python/examples/vizplotgui_atomeye.py +++ b/python/examples/vizplotgui_atomeye.py @@ -15,6 +15,7 @@ import sys,os,time sys.path.append("./pizza") +# set this to point to AtomEye version 3 executable # first line if want AtomEye output to screen, 2nd line to file #ATOMEYE3 = "/home/sjplimp/tools/atomeye3/A3.i686-20060530" ATOMEYE3 = "/home/sjplimp/tools/atomeye3/A3.i686-20060530 > atomeye.out" @@ -85,7 +86,7 @@ breakflag = 0 runflag = 0 temptarget = 1.0 -# wrapper on GL window via Pizza.py gl tool +# wrapper on AtomEye # just proc 0 handles reading of dump file and viz if me == 0: From 182c275000376ea3d941ffa2fc8b34779797fde3 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 24 Nov 2010 22:33:33 +0000 Subject: [PATCH 25/28] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5324 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/JPG/screenshot_atomeye_small.jpg | Bin 27732 -> 7498 bytes doc/JPG/screenshot_gl_small.jpg | Bin 20386 -> 5875 bytes doc/JPG/screenshot_pymol_small.jpg | Bin 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z)acEk2jko5=C9vauLQ}?Iu2{fz($haO&ZoA*t)OF|G8QFGx&24q%Yzq+@pp7L2fAe zukB?AyBQI=iB~I^bKxBuA9x&lLX=v~l8q#>yN}Yj>w}mZu`b^Ph3k(*4i{Yvtl9x? zZ=bz#<8|MwsqeD*{JmRe>+?Qmd(B$^fVR6J3#ib4tdQ4dxy7KP!Px!$zUjWFgdUsb z!?4}_A2#Y(4$)QR?}TFGO%4~P@&fGzEBzN3{&11RiE3G`UWqW3Yv=3=I=*bZZ0Pj> z$ec$#neShzFEiUWT$*Ce%4eq3Q%_+KVcqaUy{+#m*>quTr#$(BLbdGf6!sc&*R@>{ zca_4Z0%@!TVGmYZDh$rgu8=-+X>~S-0ojMdLjB%GFEAKxtzHL3V)$yewQ0kK=~Fj5 zxs0dP>qLPOI literal 0 HcmV?d00001 From a7ecf17859156f80dafcbeb9e628e84b1a0568d3 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 24 Nov 2010 22:33:39 +0000 Subject: [PATCH 26/28] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5325 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/Section_python.html | 14 ++++++++++---- doc/Section_python.txt | 14 +++++++++----- 2 files changed, 19 insertions(+), 9 deletions(-) diff --git a/doc/Section_python.html b/doc/Section_python.html index 07666e67fe..9a561cb74c 100644 --- a/doc/Section_python.html +++ b/doc/Section_python.html @@ -609,14 +609,14 @@ distribution.

-
nonehybridcharmmclass2
cosinecosine/deltacosine/periodiccosine/squared
harmonictable @@ -447,7 +447,7 @@ angle potentials. Click on the style itself for a full description:

These are angle styles contributed by users, which can be used if LAMMPS is built with the appropriate package.

-
+
cg/cmm
@@ -459,7 +459,7 @@ angle potentials. Click on the style itself for a full description: of dihedral potentials. Click on the style itself for a full description:

- @@ -472,7 +472,7 @@ description: of improper potentials. Click on the style itself for a full description:

- @@ -484,14 +484,14 @@ description:

See the kspace_style command for an overview of Kspace solvers. Click on the style itself for a full description:

-

These are Kspace solvers contributed by users, which can be used if LAMMPS is built with the appropriate package.

- diff --git a/doc/variable.html b/doc/variable.html index 7f913caf8c..65c519b438 100644 --- a/doc/variable.html +++ b/doc/variable.html @@ -52,11 +52,13 @@ group functions = count(group), mass(group), charge(group), xcm(group,dim), vcm(group,dim), fcm(group,dim), bound(group,xmin), gyration(group), ke(group), - angmom(group,dim),inertia(group,dimdim),omega(group,dim) + angmom(group,dim), torque(group,dim), + inertia(group,dimdim), omega(group,dim) region functions = count(group,region), mass(group,region), charge(group,region), xcm(group,dim,region), vcm(group,dim,region), fcm(group,dim,region), bound(group,xmin,region), gyration(group,region), ke(group,reigon), - angmom(group,dim,region), inertia(group,dimdim,region),omega(group,dim,region) + angmom(group,dim,region), torque(group,dim,region), + inertia(group,dimdim,region), omega(group,dim,region) special functions = sum(x), min(x), max(x), ave(x), trap(x), gmask(x), rmask(x), grmask(x,y) atom value = mass[i], type[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i] atom vector = mass, type, x, y, z, vx, vy, vz, fx, fy, fz @@ -274,8 +276,8 @@ references to other variables.
Thermo keywords vol, pe, ebond, etc
Math operators (), -x, x+y, x-y, x*y, x/y, x^y, x==y, x!=y, xy, x>=y, x&&y, x||y, !x
Math functions sqrt(x), exp(x), ln(x), log(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x), random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x), ramp(x,y), stagger(x,y), logfreq(x,y,z), vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z)
Group functions count(ID), mass(ID), charge(ID), xcm(ID,dim), vcm(ID,dim), fcm(ID,dim), bound(ID,dir), gyration(ID), ke(ID), angmom(ID,dim), inertia(ID,dimdim), omega(ID,dim)
Region functions count(ID,IDR), mass(ID,IDR), charge(ID,IDR), xcm(ID,dim,IDR), vcm(ID,dim,IDR), fcm(ID,dim,IDR), bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR), angmom(ID,dim,IDR), inertia(ID,dimdim,IDR), omega(ID,dim,IDR)
Group functions count(ID), mass(ID), charge(ID), xcm(ID,dim), vcm(ID,dim), fcm(ID,dim), bound(ID,dir), gyration(ID), ke(ID), angmom(ID,dim), torque(ID,dim), inertia(ID,dimdim), omega(ID,dim)
Region functions count(ID,IDR), mass(ID,IDR), charge(ID,IDR), xcm(ID,dim,IDR), vcm(ID,dim,IDR), fcm(ID,dim,IDR), bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR), angmom(ID,dim,IDR), torque(ID,dim,IDR), inertia(ID,dimdim,IDR), omega(ID,dim,IDR)
Special functions sum(x), min(x), max(x), ave(x), trap(x), gmask(x), rmask(x), grmask(x,y)
Atom values mass[i], type[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i]
Atom vectors mass, type, x, y, z, vx, vy, vz, fx, fy, fz
gui.py GUI go/stop/temperature-slider to control LAMMPS
plot.py real-time temeperature plot with GnuPlot via Pizza.py
viz_tool.py real-time viz via some viz package
vizplotgui_tool.py combination of viz.py and plot.py and gui.py +
vizplotgui_tool.py combination of viz_tool.py and plot.py and gui.py

For the viz_tool.py and vizplotgui_tool.py commands, replace "tool" -with "gl" or "atomeye" or "pymol", depending on what visualization -package you have installed. We hope to add a VMD option soon. +with "gl" or "atomeye" or "pymol" or "vmd", depending on what +visualization package you have installed.

Note that for GL, you need to be able to run the Pizza.py GL tool, which is included in the pizza sub-directory. See the Pizza.py doc @@ -624,7 +624,7 @@ pages for more info:

-

Note that for AtomEye, you need version 3, and their is a line in the +

Note that for AtomEye, you need version 3, and there is a line in the scripts that specifies the path and name of the executable. See the AtomEye WWW pages here or here for more details:

@@ -652,6 +652,10 @@ http://sourceforge.net/scm/?type=svn&group_id=4546

The latter link is to the open-source version.

+

Note that for VMD, you need a fairly current version (1.8.7 works for +me) and there are some lines in the pizza/vmd.py script for 4 PIZZA +variables that have to match the VMD installation on your system. +

See the python/README file for instructions on how to run them and the @@ -666,4 +670,6 @@ different visualization package options. Click to see larger images: + + diff --git a/doc/Section_python.txt b/doc/Section_python.txt index 37d0121300..edb3141370 100644 --- a/doc/Section_python.txt +++ b/doc/Section_python.txt @@ -602,13 +602,13 @@ simple.py, mimic operation of couple/simple/simple.cpp in Python, gui.py, GUI go/stop/temperature-slider to control LAMMPS, plot.py, real-time temeperature plot with GnuPlot via Pizza.py, viz_tool.py, real-time viz via some viz package, -vizplotgui_tool.py, combination of viz.py and plot.py and gui.py :tb(c=2) +vizplotgui_tool.py, combination of viz_tool.py and plot.py and gui.py :tb(c=2) :line For the viz_tool.py and vizplotgui_tool.py commands, replace "tool" -with "gl" or "atomeye" or "pymol", depending on what visualization -package you have installed. We hope to add a VMD option soon. +with "gl" or "atomeye" or "pymol" or "vmd", depending on what +visualization package you have installed. Note that for GL, you need to be able to run the Pizza.py GL tool, which is included in the pizza sub-directory. See the "Pizza.py doc @@ -616,7 +616,7 @@ pages"_pizza for more info: :link(pizza,http://www.sandia.gov/~sjplimp/pizza.html) -Note that for AtomEye, you need version 3, and their is a line in the +Note that for AtomEye, you need version 3, and there is a line in the scripts that specifies the path and name of the executable. See the AtomEye WWW pages "here"_atomeye or "here"_atomeye3 for more details: @@ -642,6 +642,10 @@ http://sourceforge.net/scm/?type=svn&group_id=4546 :pre The latter link is to the open-source version. +Note that for VMD, you need a fairly current version (1.8.7 works for +me) and there are some lines in the pizza/vmd.py script for 4 PIZZA +variables that have to match the VMD installation on your system. + :line See the python/README file for instructions on how to run them and the @@ -653,4 +657,4 @@ different visualization package options. Click to see larger images: :image(JPG/screenshot_gl_small.jpg,JPG/screenshot_gl.jpg) :image(JPG/screenshot_atomeye_small.jpg,JPG/screenshot_atomeye.jpg) :image(JPG/screenshot_pymol_small.jpg,JPG/screenshot_pymol.jpg) - +:image(JPG/screenshot_vmd_small.jpg,JPG/screenshot_vmd.jpg) From 865df6a824d7a1ba56ee564c5ea19ca161bf10d1 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 25 Nov 2010 00:03:33 +0000 Subject: [PATCH 27/28] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5326 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/KSPACE/pair_coul_long.cpp | 2 ++ src/pair_coul_cut.cpp | 2 ++ 2 files changed, 4 insertions(+) diff --git a/src/KSPACE/pair_coul_long.cpp b/src/KSPACE/pair_coul_long.cpp index 8d878e663d..65ef65d07d 100644 --- a/src/KSPACE/pair_coul_long.cpp +++ b/src/KSPACE/pair_coul_long.cpp @@ -275,6 +275,8 @@ void PairCoulLong::init_style() double PairCoulLong::init_one(int i, int j) { + scale[j][i] = scale[i][j]; + return cut_coul; } diff --git a/src/pair_coul_cut.cpp b/src/pair_coul_cut.cpp index de03785d8d..f361f0ad9a 100644 --- a/src/pair_coul_cut.cpp +++ b/src/pair_coul_cut.cpp @@ -219,6 +219,8 @@ double PairCoulCut::init_one(int i, int j) if (setflag[i][j] == 0) cut[i][j] = mix_distance(cut[i][i],cut[j][j]); + scale[j][i] = scale[i][j]; + return cut[i][j]; } From 73e6b677f5f8474898906de61a703e23af1f4716 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 25 Nov 2010 00:08:46 +0000 Subject: [PATCH 28/28] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5327 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/version.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/version.h b/src/version.h index 6773201cdb..06073b234b 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "30 Nov 2010" +#define LAMMPS_VERSION "1 Dec 2010"