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

p

mpiexec

xm

xm_mvs

p_bsd

mpiexec_bsd

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

p_l0

p_c

p_mvs50k

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:

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

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

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

Data:

qm.in

b2.in

b2n.in

b2u.in

b2un.in

b4s.in

b4sn.in

basis.in

basis4.in

3z.bas

sbk.bas