make linux gmake mac+
Note that on a multi-processor or multi-core platform you can launch a +parallel make, by using the "-j" switch with the make command, which +will typically build LAMMPS more quickly. +
If you get no errors and an executable like lmp_linux or lmp_mac is produced, you're done; it's your lucky day.
diff -Naur lammps-22May08/doc/Section_start.txt lammps-6Jun08/doc/Section_start.txt --- lammps-22May08/doc/Section_start.txt 2008-03-18 15:09:15.000000000 -0600 +++ lammps-6Jun08/doc/Section_start.txt 2008-05-27 08:06:53.000000000 -0600 @@ -80,6 +80,10 @@ make linux gmake mac :pre +Note that on a multi-processor or multi-core platform you can launch a +parallel make, by using the "-j" switch with the make command, which +will typically build LAMMPS more quickly. + If you get no errors and an executable like lmp_linux or lmp_mac is produced, you're done; it's your lucky day. diff -Naur lammps-22May08/doc/fix_ave_atom.html lammps-6Jun08/doc/fix_ave_atom.html --- lammps-22May08/doc/fix_ave_atom.html 2008-02-19 14:47:37.000000000 -0700 +++ lammps-6Jun08/doc/fix_ave_atom.html 2008-05-27 08:03:44.000000000 -0600 @@ -78,7 +78,8 @@ timesteps. The average is over Nrepeat quantities, computed in the preceding portion of the simulation every Nevery timesteps. Nfreq must be a multiple of Nevery and Nevery must be non-zero even if -Nrepeat is 1. +Nrepeat is 1. Also, the timesteps contributing to the average value +cannot overlap, i.e. Nfreq > (Nrepeat-1)*Nevery is required.For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on timesteps 90,92,94,96,98,100 will be used to compute the final average diff -Naur lammps-22May08/doc/fix_ave_atom.txt lammps-6Jun08/doc/fix_ave_atom.txt --- lammps-22May08/doc/fix_ave_atom.txt 2008-02-19 14:47:37.000000000 -0700 +++ lammps-6Jun08/doc/fix_ave_atom.txt 2008-05-27 08:03:44.000000000 -0600 @@ -67,7 +67,8 @@ timesteps. The average is over {Nrepeat} quantities, computed in the preceding portion of the simulation every {Nevery} timesteps. {Nfreq} must be a multiple of {Nevery} and {Nevery} must be non-zero even if -{Nrepeat} is 1. +{Nrepeat} is 1. Also, the timesteps contributing to the average value +cannot overlap, i.e. Nfreq > (Nrepeat-1)*Nevery is required. For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on timesteps 90,92,94,96,98,100 will be used to compute the final average diff -Naur lammps-22May08/doc/fix_ave_spatial.html lammps-6Jun08/doc/fix_ave_spatial.html --- lammps-22May08/doc/fix_ave_spatial.html 2008-04-28 11:37:39.000000000 -0600 +++ lammps-6Jun08/doc/fix_ave_spatial.html 2008-05-27 08:03:44.000000000 -0600 @@ -101,7 +101,9 @@ Nfreq timesteps. The average is over Nrepeat quantities, computed in the preceding portion of the simulation every Nevery timesteps. Nfreq must be a multiple of Nevery and Nevery must be non-zero -even if Nrepeat is 1. +even if Nrepeat is 1. Also, the timesteps contributing to the +average value cannot overlap, i.e. Nfreq > (Nrepeat-1)*Nevery is +required.
For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on timesteps 90,92,94,96,98,100 will be used to compute the final average diff -Naur lammps-22May08/doc/fix_ave_spatial.txt lammps-6Jun08/doc/fix_ave_spatial.txt --- lammps-22May08/doc/fix_ave_spatial.txt 2008-04-28 11:37:39.000000000 -0600 +++ lammps-6Jun08/doc/fix_ave_spatial.txt 2008-05-27 08:03:44.000000000 -0600 @@ -85,7 +85,9 @@ {Nfreq} timesteps. The average is over {Nrepeat} quantities, computed in the preceding portion of the simulation every {Nevery} timesteps. {Nfreq} must be a multiple of {Nevery} and {Nevery} must be non-zero -even if {Nrepeat} is 1. +even if {Nrepeat} is 1. Also, the timesteps contributing to the +average value cannot overlap, i.e. Nfreq > (Nrepeat-1)*Nevery is +required. For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on timesteps 90,92,94,96,98,100 will be used to compute the final average diff -Naur lammps-22May08/doc/fix_ave_time.html lammps-6Jun08/doc/fix_ave_time.html --- lammps-22May08/doc/fix_ave_time.html 2008-04-28 11:37:39.000000000 -0600 +++ lammps-6Jun08/doc/fix_ave_time.html 2008-05-27 08:03:44.000000000 -0600 @@ -96,9 +96,10 @@ timesteps the values will be generated in order to contribute to the average. The final averaged quantities are generated every Nfreq timesteps. The average is over Nrepeat quantities, computed in the -preceding portion of the simulation every Nevery timesteps. -Nfreq must be a multiple of Nevery and Nevery must be non-zero -even if Nrepeat is 1. +preceding portion of the simulation every Nevery timesteps. Nfreq +must be a multiple of Nevery and Nevery must be non-zero even if +Nrepeat is 1. Also, the timesteps contributing to the average value +cannot overlap, i.e. Nfreq > (Nrepeat-1)*Nevery is required.
For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on timesteps 90,92,94,96,98,100 will be used to compute the final average diff -Naur lammps-22May08/doc/fix_ave_time.txt lammps-6Jun08/doc/fix_ave_time.txt --- lammps-22May08/doc/fix_ave_time.txt 2008-04-28 11:37:39.000000000 -0600 +++ lammps-6Jun08/doc/fix_ave_time.txt 2008-05-27 08:03:44.000000000 -0600 @@ -83,9 +83,10 @@ timesteps the values will be generated in order to contribute to the average. The final averaged quantities are generated every {Nfreq} timesteps. The average is over {Nrepeat} quantities, computed in the -preceding portion of the simulation every {Nevery} timesteps. -{Nfreq} must be a multiple of {Nevery} and {Nevery} must be non-zero -even if {Nrepeat} is 1. +preceding portion of the simulation every {Nevery} timesteps. {Nfreq} +must be a multiple of {Nevery} and {Nevery} must be non-zero even if +{Nrepeat} is 1. Also, the timesteps contributing to the average value +cannot overlap, i.e. Nfreq > (Nrepeat-1)*Nevery is required. For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on timesteps 90,92,94,96,98,100 will be used to compute the final average diff -Naur lammps-22May08/doc/fix_langevin.html lammps-6Jun08/doc/fix_langevin.html --- lammps-22May08/doc/fix_langevin.html 2008-04-16 16:15:33.000000000 -0600 +++ lammps-6Jun08/doc/fix_langevin.html 2008-05-21 16:45:59.000000000 -0600 @@ -132,14 +132,14 @@ different atom types have different sizes or masses. It can be used multiple times to adjust damp for several atom types. Note that specifying a ratio of 2 increases the relaxation time which is -equivalent to the the solvent's viscosity acting on particles with 1/2 -the diameter. This is the opposite effect of scale factors used by -the fix viscous command, since the damp factor in -fix langevin is inversely related to the gamma factor in fix -viscous. Also note that the damping factor in fix langevin -includes the particle mass in Ff, unlike fix viscous. Thus the mass -and size of different atom types should be accounted for in the choice -of ratio values. +equivalent to the solvent's viscosity acting on particles with 1/2 the +diameter. This is the opposite effect of scale factors used by the +fix viscous command, since the damp factor in fix +langevin is inversely related to the gamma factor in fix viscous. +Also note that the damping factor in fix langevin includes the +particle mass in Ff, unlike fix viscous. Thus the mass and size of +different atom types should be accounted for in the choice of ratio +values.
Restart, fix_modify, output, run start/stop, minimize info:
diff -Naur lammps-22May08/doc/fix_langevin.txt lammps-6Jun08/doc/fix_langevin.txt --- lammps-22May08/doc/fix_langevin.txt 2008-04-16 16:15:33.000000000 -0600 +++ lammps-6Jun08/doc/fix_langevin.txt 2008-05-21 16:45:59.000000000 -0600 @@ -123,14 +123,14 @@ different atom types have different sizes or masses. It can be used multiple times to adjust damp for several atom types. Note that specifying a ratio of 2 increases the relaxation time which is -equivalent to the the solvent's viscosity acting on particles with 1/2 -the diameter. This is the opposite effect of scale factors used by -the "fix viscous"_fix_viscous.html command, since the damp factor in -fix {langevin} is inversely related to the gamma factor in fix -{viscous}. Also note that the damping factor in fix {langevin} -includes the particle mass in Ff, unlike fix {viscous}. Thus the mass -and size of different atom types should be accounted for in the choice -of ratio values. +equivalent to the solvent's viscosity acting on particles with 1/2 the +diameter. This is the opposite effect of scale factors used by the +"fix viscous"_fix_viscous.html command, since the damp factor in fix +{langevin} is inversely related to the gamma factor in fix {viscous}. +Also note that the damping factor in fix {langevin} includes the +particle mass in Ff, unlike fix {viscous}. Thus the mass and size of +different atom types should be accounted for in the choice of ratio +values. [Restart, fix_modify, output, run start/stop, minimize info:] diff -Naur lammps-22May08/doc/read_data.html lammps-6Jun08/doc/read_data.html --- lammps-22May08/doc/read_data.html 2008-02-29 18:23:23.000000000 -0700 +++ lammps-6Jun08/doc/read_data.html 2008-05-20 15:19:34.000000000 -0600 @@ -120,20 +120,25 @@ valid if all z coords are 0.0. For 2d triclinic simulations, the xz and yz tilt factors must be 0.0. -If the system is non-periodic (in a dimension), then all atoms in the -data file should have coordinates (in that dimension) between the lo -and hi values. Furthermore, if running in parallel, the lo/hi values -should be just a bit smaller/larger than the min/max extent of atoms. -For example, if your atoms extend from 0 to 50, you should not specify -the box bounds as -10000 and 10000. Since LAMMPS uses the specified -box size to layout the 3d grid of processors, this will be sub-optimal -and may cause a parallel simulation to lose atoms when LAMMPS -shrink-wraps the box to the atoms. -
If the system is periodic (in a dimension), then atom coordinates can be outside the bounds; they will be remapped (in a periodic sense) back inside the box.
+IMPORTANT NOTE: If the system is non-periodic (in a dimension), then +all atoms in the data file must have coordinates (in that dimension) +that are "greater than or equal to" the lo value and "less than or +equal to" the hi value. If the non-periodic dimension is of style +"fixed" (see the boundary command), then the atom +coords must be strictly "less than" the hi value, due to the way +LAMMPS assign atoms to processors. Note that you should not make the +lo/hi values radically smaller/larger than the extent of the atoms. +For example, if your atoms extend from 0 to 50, you should not specify +the box bounds as -10000 and 10000. This is because LAMMPS uses the +specified box size to layout the 3d grid of processors. A huge +(mostly empty) box will be sub-optimal for performance and may cause a +parallel simulation to lose atoms if LAMMPS shrink-wraps the box +around the atoms. +
These are the section keywords for the body of the file. diff -Naur lammps-22May08/doc/read_data.txt lammps-6Jun08/doc/read_data.txt --- lammps-22May08/doc/read_data.txt 2008-02-29 18:23:23.000000000 -0700 +++ lammps-6Jun08/doc/read_data.txt 2008-05-20 15:19:34.000000000 -0600 @@ -115,20 +115,25 @@ valid if all z coords are 0.0. For 2d triclinic simulations, the xz and yz tilt factors must be 0.0. -If the system is non-periodic (in a dimension), then all atoms in the -data file should have coordinates (in that dimension) between the lo -and hi values. Furthermore, if running in parallel, the lo/hi values -should be just a bit smaller/larger than the min/max extent of atoms. -For example, if your atoms extend from 0 to 50, you should not specify -the box bounds as -10000 and 10000. Since LAMMPS uses the specified -box size to layout the 3d grid of processors, this will be sub-optimal -and may cause a parallel simulation to lose atoms when LAMMPS -shrink-wraps the box to the atoms. - If the system is periodic (in a dimension), then atom coordinates can be outside the bounds; they will be remapped (in a periodic sense) back inside the box. +IMPORTANT NOTE: If the system is non-periodic (in a dimension), then +all atoms in the data file must have coordinates (in that dimension) +that are "greater than or equal to" the lo value and "less than or +equal to" the hi value. If the non-periodic dimension is of style +"fixed" (see the "boundary"_boundary.html command), then the atom +coords must be strictly "less than" the hi value, due to the way +LAMMPS assign atoms to processors. Note that you should not make the +lo/hi values radically smaller/larger than the extent of the atoms. +For example, if your atoms extend from 0 to 50, you should not specify +the box bounds as -10000 and 10000. This is because LAMMPS uses the +specified box size to layout the 3d grid of processors. A huge +(mostly empty) box will be sub-optimal for performance and may cause a +parallel simulation to lose atoms if LAMMPS shrink-wraps the box +around the atoms. + :line These are the section keywords for the body of the file. diff -Naur lammps-22May08/doc/shape.html lammps-6Jun08/doc/shape.html --- lammps-22May08/doc/shape.html 2008-02-29 18:13:20.000000000 -0700 +++ lammps-6Jun08/doc/shape.html 2008-06-06 11:07:59.000000000 -0600 @@ -13,7 +13,7 @@
Syntax:
-mass I x y z +shape I x y z
The I index can be specified in one of two ways. An explicit numeric value can be used, as in the 1st example above. Or a wild-card -asterisk can be used to set the mass for multiple atom types. This +asterisk can be used to set the shape for multiple atom types. This takes the form "*" or "*n" or "n*" or "m*n". If N = the number of atom types, then an asterisk with no numeric values means all types from 1 to N. A leading asterisk means all types from 1 to n diff -Naur lammps-22May08/doc/shape.txt lammps-6Jun08/doc/shape.txt --- lammps-22May08/doc/shape.txt 2008-02-29 18:13:20.000000000 -0700 +++ lammps-6Jun08/doc/shape.txt 2008-06-06 11:07:59.000000000 -0600 @@ -10,7 +10,7 @@ [Syntax:] -mass I x y z :pre +shape I x y z :pre I = atom type (see asterisk form below) x = x diameter @@ -47,7 +47,7 @@ The I index can be specified in one of two ways. An explicit numeric value can be used, as in the 1st example above. Or a wild-card -asterisk can be used to set the mass for multiple atom types. This +asterisk can be used to set the shape for multiple atom types. This takes the form "*" or "*n" or "n*" or "m*n". If N = the number of atom types, then an asterisk with no numeric values means all types from 1 to N. A leading asterisk means all types from 1 to n diff -Naur lammps-22May08/src/ASPHERE/fix_npt_asphere.cpp lammps-6Jun08/src/ASPHERE/fix_npt_asphere.cpp --- lammps-22May08/src/ASPHERE/fix_npt_asphere.cpp 2008-04-08 16:55:40.000000000 -0600 +++ lammps-6Jun08/src/ASPHERE/fix_npt_asphere.cpp 2008-06-06 11:31:26.000000000 -0600 @@ -328,7 +328,7 @@ void FixNPTAsphere::calculate_inertia(double mass, double *shape, double *inertia) { - inertia[0] = mass*(shape[1]*shape[1]+shape[2]*shape[2])/5.0; - inertia[1] = mass*(shape[0]*shape[0]+shape[2]*shape[2])/5.0; - inertia[2] = mass*(shape[0]*shape[0]+shape[1]*shape[1])/5.0; + inertia[0] = 0.2*mass*(shape[1]*shape[1]+shape[2]*shape[2]); + inertia[1] = 0.2*mass*(shape[0]*shape[0]+shape[2]*shape[2]); + inertia[2] = 0.2*mass*(shape[0]*shape[0]+shape[1]*shape[1]); } diff -Naur lammps-22May08/src/ASPHERE/fix_nve_asphere.cpp lammps-6Jun08/src/ASPHERE/fix_nve_asphere.cpp --- lammps-22May08/src/ASPHERE/fix_nve_asphere.cpp 2008-04-08 16:55:40.000000000 -0600 +++ lammps-6Jun08/src/ASPHERE/fix_nve_asphere.cpp 2008-06-06 11:31:26.000000000 -0600 @@ -218,11 +218,11 @@ double **shape = atom->shape; for (int i = 1; i <= atom->ntypes; i++) { - inertia[i][0] = mass[i] * - (shape[i][1]*shape[i][1]+shape[i][2]*shape[i][2]) / 5.0; - inertia[i][1] = mass[i] * - (shape[i][0]*shape[i][0]+shape[i][2]*shape[i][2]) / 5.0; - inertia[i][2] = mass[i] * - (shape[i][0]*shape[i][0]+shape[i][1]*shape[i][1]) / 5.0; + inertia[i][0] = 0.2*mass[i] * + (shape[i][1]*shape[i][1]+shape[i][2]*shape[i][2]); + inertia[i][1] = 0.2*mass[i] * + (shape[i][0]*shape[i][0]+shape[i][2]*shape[i][2]); + inertia[i][2] = 0.2*mass[i] * + (shape[i][0]*shape[i][0]+shape[i][1]*shape[i][1]); } } diff -Naur lammps-22May08/src/ASPHERE/fix_nvt_asphere.cpp lammps-6Jun08/src/ASPHERE/fix_nvt_asphere.cpp --- lammps-22May08/src/ASPHERE/fix_nvt_asphere.cpp 2008-04-08 16:55:40.000000000 -0600 +++ lammps-6Jun08/src/ASPHERE/fix_nvt_asphere.cpp 2008-06-06 11:31:26.000000000 -0600 @@ -276,7 +276,7 @@ void FixNVTAsphere::calculate_inertia(double mass, double *shape, double *inertia) { - inertia[0] = mass*(shape[1]*shape[1]+shape[2]*shape[2])/5.0; - inertia[1] = mass*(shape[0]*shape[0]+shape[2]*shape[2])/5.0; - inertia[2] = mass*(shape[0]*shape[0]+shape[1]*shape[1])/5.0; + inertia[0] = 0.2*mass*(shape[1]*shape[1]+shape[2]*shape[2]); + inertia[1] = 0.2*mass*(shape[0]*shape[0]+shape[2]*shape[2]); + inertia[2] = 0.2*mass*(shape[0]*shape[0]+shape[1]*shape[1]); } diff -Naur lammps-22May08/src/MAKE/Makefile.tbird lammps-6Jun08/src/MAKE/Makefile.tbird --- lammps-22May08/src/MAKE/Makefile.tbird 2007-02-05 09:54:44.000000000 -0700 +++ lammps-6Jun08/src/MAKE/Makefile.tbird 2008-05-20 09:58:28.000000000 -0600 @@ -5,11 +5,17 @@ # System-specific settings -# NOTE: you may need to invoke (by typing or in your .cshrc) +# NOTE: you may need to invoke (by entering in your job-submission script +# or in your .cshrc file) # module load libraries/fftw-2.1.5-openmpi-1.1.2-ofed-intel-9.1 -# before building LAMMPS +# before running LAMMPS. +# +# Additional Note: +# Even when using the OpenMPI build 10.0, +# DO NOT USE: module load libraries/fftw-2.1.5_openmpi-1.2.4_ofed_intel-10.0-f025-c025 +# This build of FFTW exhibits fatal memory errors in long runs. -FFTW = /apps/x86_64/libraries/fftw/openmpi-1.1.2-ofed-intel-9.1/fftw-2.1.5 +FFTW = /apps/x86_64/libraries/fftw/openmpi-1.1.2-ofed-intel-9.1/fftw-2.1.5 CC = mpicxx CCFLAGS = -O -DFFT_FFTW -I${FFTW}/include diff -Naur lammps-22May08/src/MOLECULE/dihedral_charmm.cpp lammps-6Jun08/src/MOLECULE/dihedral_charmm.cpp --- lammps-22May08/src/MOLECULE/dihedral_charmm.cpp 2008-02-08 12:47:58.000000000 -0700 +++ lammps-6Jun08/src/MOLECULE/dihedral_charmm.cpp 2008-06-06 11:31:59.000000000 -0600 @@ -73,7 +73,7 @@ // insure pair->ev_tally() will use 1-4 virial contribution - if (vflag_global == 2) + if (weightflag && vflag_global == 2) force->pair->vflag_either = force->pair->vflag_global = 1; double **x = atom->x; @@ -374,7 +374,7 @@ // insure use of CHARMM pair_style if any weight factors are non-zero // set local ptrs to LJ 14 arrays setup by Pair - int weightflag = 0; + weightflag = 0; for (int i = 1; i <= atom->ndihedraltypes; i++) if (weight[i] > 0.0) weightflag = 1; diff -Naur lammps-22May08/src/MOLECULE/dihedral_charmm.h lammps-6Jun08/src/MOLECULE/dihedral_charmm.h --- lammps-22May08/src/MOLECULE/dihedral_charmm.h 2007-10-04 11:57:04.000000000 -0600 +++ lammps-6Jun08/src/MOLECULE/dihedral_charmm.h 2008-06-06 11:31:59.000000000 -0600 @@ -33,7 +33,7 @@ double *k,*weight,*cos_shift,*sin_shift; int *multiplicity,*shift; double **lj14_1,**lj14_2,**lj14_3,**lj14_4; - int implicit; + int implicit,weightflag; void allocate(); }; diff -Naur lammps-22May08/src/MOLECULE/fix_bond_swap.cpp lammps-6Jun08/src/MOLECULE/fix_bond_swap.cpp --- lammps-22May08/src/MOLECULE/fix_bond_swap.cpp 2008-05-15 15:25:24.000000000 -0600 +++ lammps-6Jun08/src/MOLECULE/fix_bond_swap.cpp 2008-06-06 11:31:59.000000000 -0600 @@ -109,7 +109,7 @@ // require an atom style with molecule IDs if (atom->molecule == NULL) - error->all("Must use atom style with molecule IDs with fix efield"); + error->all("Must use atom style with molecule IDs with fix bond/swap"); int icompute = modify->find_compute(id_temp); if (icompute < 0) error->all("Temp ID for fix bond/swap does not exist"); diff -Naur lammps-22May08/src/fix_heat.cpp lammps-6Jun08/src/fix_heat.cpp --- lammps-22May08/src/fix_heat.cpp 2007-05-31 18:05:02.000000000 -0600 +++ lammps-6Jun08/src/fix_heat.cpp 2008-05-27 08:04:12.000000000 -0600 @@ -75,7 +75,7 @@ group->vcm(igroup,masstotal,vcm); double vcmsq = vcm[0]*vcm[0] + vcm[1]*vcm[1] + vcm[2]*vcm[2]; double escale = (ke + heat - 0.5*vcmsq*masstotal)/(ke - 0.5*vcmsq*masstotal); - if (escale < 0.0) error->all("Illegal fix heat attempt"); + if (escale < 0.0) error->all("Fix heat kinetic energy went negative"); double r = sqrt(escale); vsub[0] = (r-1.0) * vcm[0]; diff -Naur lammps-22May08/src/group.cpp lammps-6Jun08/src/group.cpp --- lammps-22May08/src/group.cpp 2007-10-03 10:22:30.000000000 -0600 +++ lammps-6Jun08/src/group.cpp 2008-06-06 11:31:38.000000000 -0600 @@ -305,14 +305,18 @@ // print stats for changed group - int n,all; + int n; n = 0; for (i = 0; i < nlocal; i++) if (mask[i] & bit) n++; - MPI_Allreduce(&n,&all,1,MPI_INT,MPI_SUM,world); + + double rlocal = n; + double all; + MPI_Allreduce(&rlocal,&all,1,MPI_DOUBLE,MPI_SUM,world); if (me == 0) { - if (screen) fprintf(screen,"%d atoms in group %s\n",all,names[igroup]); - if (logfile) fprintf(logfile,"%d atoms in group %s\n",all,names[igroup]); + if (screen) fprintf(screen,"%.15g atoms in group %s\n",all,names[igroup]); + if (logfile) + fprintf(logfile,"%.15g atoms in group %s\n",all,names[igroup]); } } diff -Naur lammps-22May08/tools/python/README lammps-6Jun08/tools/python/README --- lammps-22May08/tools/python/README 2008-03-31 16:28:11.000000000 -0600 +++ lammps-6Jun08/tools/python/README 2008-05-20 08:14:10.000000000 -0600 @@ -50,8 +50,8 @@ For example, on my box, either of these lines in my .cshrc works: -setenv LAMMPS_TOOLS_PYTHON /home/sjplimp/lammps/tools/python/pizza -setenv LAMMPS_TOOLS_PYTHON /home/sjplimp/pizza/src +setenv LAMMPS_PYTHON_TOOLS /home/sjplimp/lammps/tools/python/pizza +setenv LAMMPS_PYTHON_TOOLS /home/sjplimp/pizza/src ------------------------------ Running the scripts: