Refactored chemsnap input options (7dd186d0) · Commits · 郑智淋 / lammps

examples/snap/in.snap.InP.PRB2020→examples/snap/in.snap.InP.JCPA2020

+0 −0

File moved.

+9 −8

Original line number	Diff line number	Diff line
		@@ -74,7 +74,8 @@ SNAP keyword rmin0 0.0
		SNAP keyword bzeroflag 1
		SNAP keyword quadraticflag 0
		SNAP keyword wselfallflag 1
		SNAP keyword alloyflag 1
		SNAP keyword chemflag 1
		SNAP keyword bnormflag 1

		# Setup output

		@@ -123,20 +124,20 @@ Step Temp E_pair E_mol TotEng Press
		80 151.50217 -3.4614195 0 -3.4418745 3840.7205
		90 177.67607 -3.464797 0 -3.4418754 3527.9794
		100 195.30359 -3.4670717 0 -3.4418761 3300.3795
		Loop time of 18.1983 on 1 procs for 100 steps with 512 atoms
		Loop time of 18.0803 on 1 procs for 100 steps with 512 atoms

		Performance: 0.237 ns/day, 101.102 hours/ns, 5.495 timesteps/s
		Performance: 0.239 ns/day, 100.446 hours/ns, 5.531 timesteps/s
		99.8% CPU use with 1 MPI tasks x no OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 18.196 \| 18.196 \| 18.196 \| 0.0 \| 99.99
		Pair \| 18.078 \| 18.078 \| 18.078 \| 0.0 \| 99.99
		Neigh \| 0 \| 0 \| 0 \| 0.0 \| 0.00
		Comm \| 0.00104 \| 0.00104 \| 0.00104 \| 0.0 \| 0.01
		Output \| 0.000262 \| 0.000262 \| 0.000262 \| 0.0 \| 0.00
		Modify \| 0.000576 \| 0.000576 \| 0.000576 \| 0.0 \| 0.00
		Other \| \| 0.000486 \| \| \| 0.00
		Comm \| 0.000979 \| 0.000979 \| 0.000979 \| 0.0 \| 0.01
		Output \| 0.000243 \| 0.000243 \| 0.000243 \| 0.0 \| 0.00
		Modify \| 0.000591 \| 0.000591 \| 0.000591 \| 0.0 \| 0.00
		Other \| \| 0.000469 \| \| \| 0.00

		Nlocal: 512 ave 512 max 512 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

+10 −9

Original line number	Diff line number	Diff line
		@@ -74,7 +74,8 @@ SNAP keyword rmin0 0.0
		SNAP keyword bzeroflag 1
		SNAP keyword quadraticflag 0
		SNAP keyword wselfallflag 1
		SNAP keyword alloyflag 1
		SNAP keyword chemflag 1
		SNAP keyword bnormflag 1

		# Setup output

		@@ -123,20 +124,20 @@ Step Temp E_pair E_mol TotEng Press
		80 151.54241 -3.4614247 0 -3.4418746 3847.4617
		90 176.92084 -3.4646996 0 -3.4418755 3548.7811
		100 193.9555 -3.4668978 0 -3.4418761 3342.8083
		Loop time of 5.73708 on 4 procs for 100 steps with 512 atoms
		Loop time of 4.99339 on 4 procs for 100 steps with 512 atoms

		Performance: 0.753 ns/day, 31.873 hours/ns, 17.430 timesteps/s
		99.3% CPU use with 4 MPI tasks x no OpenMP threads
		Performance: 0.865 ns/day, 27.741 hours/ns, 20.026 timesteps/s
		99.5% CPU use with 4 MPI tasks x no OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 5.5736 \| 5.5812 \| 5.591 \| 0.3 \| 97.28
		Pair \| 4.8898 \| 4.907 \| 4.9329 \| 0.8 \| 98.27
		Neigh \| 0 \| 0 \| 0 \| 0.0 \| 0.00
		Comm \| 0.14432 \| 0.15366 \| 0.16168 \| 1.6 \| 2.68
		Output \| 0.000187 \| 0.00024775 \| 0.000419 \| 0.0 \| 0.00
		Modify \| 0.000293 \| 0.00038075 \| 0.000582 \| 0.0 \| 0.01
		Other \| \| 0.00161 \| \| \| 0.03
		Comm \| 0.058815 \| 0.084739 \| 0.1019 \| 6.1 \| 1.70
		Output \| 0.000252 \| 0.00038775 \| 0.000777 \| 0.0 \| 0.01
		Modify \| 0.000262 \| 0.00026675 \| 0.000272 \| 0.0 \| 0.01
		Other \| \| 0.001039 \| \| \| 0.02

		Nlocal: 128 ave 128 max 128 min
		Histogram: 4 0 0 0 0 0 0 0 0 0

+2 −1

+2 −2

Original line number	Diff line number	Diff line
		@@ -515,7 +515,7 @@ void PairSNAPKokkos<DeviceType>::coeff(int narg, char **arg)
		Kokkos::deep_copy(d_map,h_map);

		snaKK = SNAKokkos<DeviceType>(rfac0,twojmax,
		rmin0,switchflag,bzeroflag,alloyflag,wselfallflag,nelements);
		rmin0,switchflag,bzeroflag,chemflag,bnormflag,wselfallflag,nelements);
		snaKK.grow_rij(0,0);
		snaKK.init();
		}
		@@ -584,7 +584,7 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeNeigh,const typen
		my_sna.inside(ii,offset) = j;
		my_sna.wj(ii,offset) = d_wjelem[elem_j];
		my_sna.rcutij(ii,offset) = (radi + d_radelem[elem_j])*rcutfac;
		if (alloyflag)
		if (chemflag)
		my_sna.element(ii,offset) = elem_j;
		else
		my_sna.element(ii,offset) = 0;