Merge pull request #810 from lammps/latte-error2 (53fb7f40) · Commits · 郑智淋 / lammps

doc/src/Section_commands.txt

+2 −1

Original line number	Diff line number	Diff line
		@@ -978,6 +978,7 @@ KOKKOS, o = USER-OMP, t = OPT.
		"lj/cut/coul/long (gikot)"_pair_lj.html,
		"lj/cut/coul/long/cs"_pair_lj.html,
		"lj/cut/coul/msm (go)"_pair_lj.html,
		"lj/cut/coul/wolf (o)"_pair_lj.html,
		"lj/cut/dipole/cut (go)"_pair_dipole.html,
		"lj/cut/dipole/long"_pair_dipole.html,
		"lj/cut/tip4p/cut (o)"_pair_lj.html,
		@@ -1011,7 +1012,7 @@ KOKKOS, o = USER-OMP, t = OPT.
		"reax"_pair_reax.html,
		"rebo (oi)"_pair_airebo.html,
		"resquared (go)"_pair_resquared.html,
		"snap"_pair_snap.html,
		"snap (k)"_pair_snap.html,
		"soft (go)"_pair_soft.html,
		"sw (giko)"_pair_sw.html,
		"table (gko)"_pair_table.html,

examples/USER/mgpt/log.lammps

deleted100644 → 0

+0 −78

Original line number	Diff line number	Diff line
		LAMMPS (23 Oct 2015)
		# script for mgpt t=0 eos with relaxed vacancy in bcc structure:
		# input for relaxed vacancy formation energy at constant pressure

		echo screen
		Lattice spacing in x,y,z = 6.23812 6.23812 6.23812
		Created orthogonal box = (0 0 0) to (31.1906 31.1906 31.1906)
		1 by 1 by 1 MPI processor grid
		Created 250 atoms
		Deleted 1 atoms, new total = 249
		Reading potential file Ta6.8x.mgpt.potin with DATE: 2015-07-30
		Neighbor list info ...
		2 neighbor list requests
		update every 1 steps, delay 0 steps, check yes
		max neighbors/atom: 2000, page size: 100000
		master list distance cutoff = 13.1712
		ghost atom cutoff = 13.1712
		binsize = 6.58562 -> bins = 5 5 5
		Memory usage per processor = 4.66978 Mbytes
		Step Volume Temp PotEng TotEng Press
		0 30343.887 0 -73.994511 -73.994511 -1.0504398e+09
		10 30343.887 0 -74.002332 -74.002332 -1.107516e+09
		20 30343.887 0 -74.00485 -74.00485 -1.1316373e+09
		30 30343.887 0 -74.005762 -74.005762 -1.143304e+09
		40 30343.887 0 -74.006116 -74.006116 -1.149395e+09
		50 30343.887 0 -74.006262 -74.006262 -1.1527914e+09
		60 30343.887 0 -74.006323 -74.006323 -1.1547677e+09
		70 30343.887 0 -74.00635 -74.00635 -1.1559529e+09
		80 30343.887 0 -74.006361 -74.006361 -1.1566763e+09
		90 30343.887 0 -74.006366 -74.006366 -1.1571256e+09
		100 30343.887 0 -74.006369 -74.006369 -1.1574093e+09
		110 30343.887 0 -74.00637 -74.00637 -1.1575908e+09
		120 30343.887 0 -74.00637 -74.00637 -1.1577083e+09
		130 30343.887 0 -74.00637 -74.00637 -1.1577849e+09
		139 30343.887 0 -74.006371 -74.006371 -1.1578311e+09
		Loop time of 4.33109 on 1 procs for 139 steps with 249 atoms

		92.4% CPU use with 1 MPI tasks x no OpenMP threads

		Minimization stats:
		Stopping criterion = energy tolerance
		Energy initial, next-to-last, final =
		-73.9945109564 -74.0063705487 -74.0063705557
		Force two-norm initial, final = 0.0366227 8.09081e-05
		Force max component initial, final = 0.00730948 8.05242e-06
		Final line search alpha, max atom move = 1 8.05242e-06
		Iterations, force evaluations = 139 139

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 4.3064 \| 4.3064 \| 4.3064 \| 0.0 \| 99.43
		Neigh \| 0.019113 \| 0.019113 \| 0.019113 \| 0.0 \| 0.44
		Comm \| 0.0017624 \| 0.0017624 \| 0.0017624 \| 0.0 \| 0.04
		Output \| 0.00084376 \| 0.00084376 \| 0.00084376 \| 0.0 \| 0.02
		Modify \| 0 \| 0 \| 0 \| 0.0 \| 0.00
		Other \| \| 0.00297 \| \| \| 0.07

		Nlocal: 249 ave 249 max 249 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 1479 ave 1479 max 1479 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 7936 ave 7936 max 7936 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		FullNghs: 15872 ave 15872 max 15872 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 15872
		Ave neighs/atom = 63.743
		Neighbor list builds = 4
		Dangerous builds = 0
		number of atoms = 249
		atomic volume (a.u.) = 121.863
		total energy (ry/atom) = -0.594428679162064
		pressure (gpa) = -1.15783109519801
		249 121.863 -148.012741111354 -1.15783109519801
		121.863 -0.594428679162064 -1.15783109519801
		Total wall time: 0:00:04

examples/latte/latte.in

+1 −1

Original line number	Diff line number	Diff line
		@@ -12,7 +12,7 @@ CONTROL{
		xControl= 1
		BASISTYPE= NONORTHO
		COORDSFILE= "./coords.dat"
		PARAMPATH= "/home/user/LATTE/TBparam"
		PARAMPATH= "./TBparam"
		KBT= 0.0
		ENTROPYKIND= 1
		PPOTON= 1

src/LATTE/fix_latte.cpp

+8 −7

Original line number	Diff line number	Diff line
		@@ -38,7 +38,7 @@ extern "C" {
		void latte(int , int , double , int , int *,
		double , double , double , double ,
		double , double , double , int,
		double , double , double , double );
		double , double , double , double , bool *);
		}

		#define INVOKED_PERATOM 8
		@@ -279,16 +279,17 @@ void FixLatte::post_force(int vflag)
		double *mass = &atom->mass[1];
		double *boxlo = domain->boxlo;
		double *boxhi = domain->boxhi;

		double *forces;
		bool latteerror = 0;
		if (coulomb) forces = &flatte[0][0];
		else forces = &atom->f[0][0];

		int maxiter = -1;

		latte(flags,&natoms,coords,type,&ntypes,mass,boxlo,boxhi,&domain->xy,
		&domain->xz,&domain->yz,
		forces,&maxiter,&latte_energy,&atom->v[0][0],&update->dt,virial);
		&domain->xz,&domain->yz,forces,&maxiter,&latte_energy,
		&atom->v[0][0],&update->dt,virial,&latteerror);

		if (latteerror) error->all(FLERR,"Internal LATTE problem");

		// sum LATTE forces to LAMMPS forces
		// e.g. LAMMPS may compute Coulombics at some point

src/MISC/xdr_compat.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -60,7 +60,7 @@ extern "C" {

		typedef int bool_t;

		#if defined(__MINGW32__)
		#if defined(__MINGW32__) \|\| defined(__APPLE__)
		typedef char * caddr_t;
		typedef unsigned int u_int;
		#endif

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