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

exe32

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

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