1memory total 2000 Mb 2start test 3 4#permanent_dir /home/marat/codes/nwchem-smd/src/smd/test/spce-fragment/perm 5permanent_dir ./perm 6scratch_dir ./data 7 8smd 9 lat_a 19.66155506 0.00000000 0.00000000 10 lat_b 0.00000000 19.66155506 0.00000000 11 lat_c 0.00000000 0.00000000 19.66155506 12 veloc input spce.vel0 output spce.vel 13# veloc input random output spce.vel 14# charge input charge.dat0 output charge.dat 15 coord spce.pdb 16 param smd.par 17 ndata 2 nequil 1 nprint 10 18 temp 300 19 step 0.001 20 rcut 9.0 21 verlet 1.9 22# verlet 9.5 23 ewald 0.35 24 kvec 6 6 6 25end 26 27set smd:theory "dft" 28set smd:nobq .false. 29 30 31basis noprint 32* library 6-31G 33end 34 35 36dft 37print medium 38xc b3lyp 39iterations 200 40end 41 42esp 43print medium 44end 45 46set smd:fragment:istart 24 47set smd:fragment:iend 24 48set smd:fragment:theory "dft" 49set smd:fragment:parallel .false. 50 51set dft:xcreplicated f 52 53#set smd:nobq .true. 54 55set subgroups_number 2 56set smd:fragment_istart 2 57set smd:fragment_iend 2 58set smd:fragment_nproc 1 59 60task smd fragment dft gradient 61