Linux:

./p C60.qm.in C60.qm.l.1.out

./mpiexec -np 2 ./p C60.qm.in C60.qm.l.2.out

xm C60.qm.in

p4 for FMA/AVX2

p

mpiexec

xm

sbatch -p test -n 16 -t 6 impi ~/bin/p_l file.{in,out}

p_mvs1p1

p_mvs10p

p_mvs10q

ge

gm

grx

p_arm

mpiexec_arm

Windows + Cygwin:

p1.exe C60.qm.in C60.qm.w.1.out

mpirun.exe -np 2 p.exe C60.qm.in C60.qm.w.2.out

xm.exe C60.qm.in

exe64

Examples:

C60.qm.in

C60.qm.l.1.out

C60.qm.l.2.out

C60.qm.w.1.out

C60.qm.w.2.out

C60.df.in

C60.df.l.1.out

C60.df.l.2.out

C60.df.w.1.out

C60.df.w.2.out

SnBr2.pbe.1.in SnBr2.pbe.1.out
SnBr2.pbe.2.in SnBr2.pbe.2.out
SnBr2.lpbe.1.in SnBr2.lpbe.1.out
SnBr2.lpbe.2.in SnBr2.lpbe.2.out
SnBr2.lpbe.1.n4.in SnBr2.lpbe.1.n4.out
SnBr2.lpbe.2.n4.in SnBr2.lpbe.2.n4.out
SnBr2.cc4.1.in SnBr2.cc4.1.out
SnBr2.cc4.2.in SnBr2.cc4.2.out

H6Sn15.df.s1.in H6Sn15.df.s1.out H6Pb15.df.s1.in H6Pb15.df.s1.out
H6Sn15.df.s2m.in H6Sn15.df.s2m.out H6Pb15.df.s2m.in H6Pb15.df.s2m.out
H6Sn15.df.s2.in H6Sn15.df.s2.out H6Pb15.df.s2.in H6Pb15.df.s2.out
H6Sn15.df.u1.in H6Sn15.df.u1.out H6Pb15.df.u1.in H6Pb15.df.u1.out
H6Sn15.df.u2m.in H6Sn15.df.u2m.out H6Pb15.df.u2m.in H6Pb15.df.u2m.out
H6Sn15.df.u2.in H6Sn15.df.u2.out H6Pb15.df.u2.in H6Pb15.df.u2.out

H10C6N2H4PtO2C2O2.df.in

H10C6N2H4PtO2C2O2.df.out

H40C20.qm.in

H40C20_u.in

2x_20H48C94N8O6_10H22C54N6O9.qm.d25b1.in

2x_20H48C94N8O6_10H22C54N6O9.qm.d25b1.out

2x_20H48C94N8O6_10H22C54N6O9.qm.d35b1.in

2x_20H48C94N8O6_10H22C54N6O9.qm.d35b1.out

5H48C94N8O6_a.qm.in

5H48C94N8O6_a.qm.out

фигология и фигистика

Data:

qm.in

b2.in

b2n.in

b2.old.in

b2n.old.in

b2u.in

b2un.in

b2u.in

b2un.in

b4s.in

b4sn.in

basis.in

basis4.in

3z.bas

sbk.bas