header_file = trimer_new.head.3, config_file = trimer_new.config.3
vel_switch = 0
header_file_save = trimer_new.head.3, config_file_save = trimer_new.config.3
thermo_file = sim.thermo, trajec_file = sim.trajec
mass_file = mass.ff
pot_file = pot.ff
bend_file = bend.ff
vdw_rad_switch = 0 , bend_switch =0
n_species (from params file) = 2
i_specie = 0, excl_switch = 2
i_specie = 1, excl_switch = -1
r_on = 2.2, r_off = 2.5
neigh_switch = 1, phant_switch = 1
kc = 2, r_nl = 2.5
n_cycles = 10, n_reshape = 1, reshape_axis = 2
opt_switch = 0
dr_max = 0.2, ratio_dang_dr = 1, dh_max = 0.001
press_switch = 1, scale_con =4, press_time =2
scale[0][0] = 1
scale[0][1] = 0
scale[0][2] = 0
scale[1][1] = 1
scale[1][2] = 0
scale[2][2] = 1
temp = 1, press = 1
n_opt = 10, n_thermo = 1, n_block = 10, n_trajec = 10
seed = 123456
delta = 0.000000, temp_time 1.000000 , spring = 30.000000, r_equil= 1.200000
graph_switch = 0, n_graph = 10
color_file = color.map
species_choice = 0
radius_sph = 0.5, radius_cyl = 0.1
resph = 8, antialias_switch = 0
Force field parameters for species 0

mass parameters
0 C_4 1
1 C_2 1
2 C_2 1
3 C_2 1
4 C_2 1
5 C_5 1
6 C_5 1
7 C_4 1
8 C_2 1
9 C_2 1
10 C_2 1
11 C_2 1
12 C_5 1
13 C_5 1
14 C_4 1
15 C_2 1
16 C_2 1
17 C_2 1
18 C_2 1
Force field parameters for species 1

mass parameters
0 C_3 1
i_species 0 angles 18
i_species 1 angles 0
 I am here
Force field parameters for species 0

bend parameters
0 C_2 C_4 C_5 2.96706 0
1 C_4 C_2 C_2 2.96706 0
2 C_2 C_2 C_2 2.96706 0
3 C_2 C_2 C_2 2.96706 0
4 C_4 C_5 C_5 2.96706 0
5 C_5 C_5 C_4 2.96706 0
6 C_5 C_4 C_2 2.96706 0
7 C_5 C_4 C_5 2.96706 0
8 C_2 C_4 C_5 2.96706 0
9 C_4 C_2 C_2 2.96706 0
10 C_2 C_2 C_2 2.96706 0
11 C_2 C_2 C_2 2.96706 0
12 C_4 C_5 C_5 2.96706 0
13 C_5 C_5 C_4 2.96706 0
14 C_5 C_4 C_2 2.96706 0
15 C_4 C_2 C_2 2.96706 0
16 C_2 C_2 C_2 2.96706 0
17 C_2 C_2 C_2 2.96706 0
Force field parameters for species 1

bend parameters
Force field parameters for species 0

Template atom type - id
0 C_4 0
1 C_2 1
2 C_2 1
3 C_2 1
4 C_2 1
5 C_5 2
6 C_5 2
7 C_4 0
8 C_2 1
9 C_2 1
10 C_2 1
11 C_2 1
12 C_5 2
13 C_5 2
14 C_4 0
15 C_2 1
16 C_2 1
17 C_2 1
18 C_2 1
Force field parameters for species 1

Template atom type - id
0 C_3 3

Atom type - Id matching
C_4 0
C_2 1
C_5 2
C_3 3
types = 1, 1 : pot_form = 0 (LJ)
   sigma = 1, epsilon = 1, sigma2 = 1, four_epsilon = 4

types = 3, 3 : pot_form = 0 (LJ)
   sigma = 1, epsilon = 1, sigma2 = 1, four_epsilon = 4

types = 1, 3 : pot_form = 1 (WCA)
   sigma = 1, epsilon = 1, sigma2 = 1, four_epsilon = 4, r_min2 = 1.25992

types = 0, 0 : pot_form = 1 (WCA)
   sigma = 1, epsilon = 1, sigma2 = 1, four_epsilon = 4, r_min2 = 1.25992

types = 0, 3 : pot_form = 0 (LJ)
   sigma = 1, epsilon = 1, sigma2 = 1, four_epsilon = 4

types = 0, 1 : pot_form = 1 (WCA)
   sigma = 1, epsilon = 1, sigma2 = 1, four_epsilon = 4, r_min2 = 1.25992

types = 2, 3 : pot_form = 1 (WCA)
   sigma = 1, epsilon = 1, sigma2 = 1, four_epsilon = 4, r_min2 = 1.25992

types = 0, 2 : pot_form = 1 (WCA)
   sigma = 1, epsilon = 1, sigma2 = 1, four_epsilon = 4, r_min2 = 1.25992

types = 2, 2 : pot_form = 0 (LJ)
   sigma = 1, epsilon = 1, sigma2 = 1, four_epsilon = 4

types = 1, 2 : pot_form = 0 (LJ)
   sigma = 1, epsilon = 1, sigma2 = 1, four_epsilon = 4


Exclusion arrays

i_species = 0
excl[ 0 ][ 0 ] = 0
excl[ 0 ][ 1 ] = 0
excl[ 0 ][ 2 ] = 1
excl[ 0 ][ 3 ] = 1
excl[ 0 ][ 4 ] = 1
excl[ 0 ][ 5 ] = 0
excl[ 0 ][ 6 ] = 1
excl[ 0 ][ 7 ] = 1
excl[ 0 ][ 8 ] = 1
excl[ 0 ][ 9 ] = 1
excl[ 0 ][ 10 ] = 1
excl[ 0 ][ 11 ] = 1
excl[ 0 ][ 12 ] = 1
excl[ 0 ][ 13 ] = 1
excl[ 0 ][ 14 ] = 1
excl[ 0 ][ 15 ] = 1
excl[ 0 ][ 16 ] = 1
excl[ 0 ][ 17 ] = 1
excl[ 0 ][ 18 ] = 1
excl[ 1 ][ 0 ] = 0
excl[ 1 ][ 1 ] = 0
excl[ 1 ][ 2 ] = 0
excl[ 1 ][ 3 ] = 1
excl[ 1 ][ 4 ] = 1
excl[ 1 ][ 5 ] = 1
excl[ 1 ][ 6 ] = 1
excl[ 1 ][ 7 ] = 1
excl[ 1 ][ 8 ] = 1
excl[ 1 ][ 9 ] = 1
excl[ 1 ][ 10 ] = 1
excl[ 1 ][ 11 ] = 1
excl[ 1 ][ 12 ] = 1
excl[ 1 ][ 13 ] = 1
excl[ 1 ][ 14 ] = 1
excl[ 1 ][ 15 ] = 1
excl[ 1 ][ 16 ] = 1
excl[ 1 ][ 17 ] = 1
excl[ 1 ][ 18 ] = 1
excl[ 2 ][ 0 ] = 1
excl[ 2 ][ 1 ] = 0
excl[ 2 ][ 2 ] = 0
excl[ 2 ][ 3 ] = 0
excl[ 2 ][ 4 ] = 1
excl[ 2 ][ 5 ] = 1
excl[ 2 ][ 6 ] = 1
excl[ 2 ][ 7 ] = 1
excl[ 2 ][ 8 ] = 1
excl[ 2 ][ 9 ] = 1
excl[ 2 ][ 10 ] = 1
excl[ 2 ][ 11 ] = 1
excl[ 2 ][ 12 ] = 1
excl[ 2 ][ 13 ] = 1
excl[ 2 ][ 14 ] = 1
excl[ 2 ][ 15 ] = 1
excl[ 2 ][ 16 ] = 1
excl[ 2 ][ 17 ] = 1
excl[ 2 ][ 18 ] = 1
excl[ 3 ][ 0 ] = 1
excl[ 3 ][ 1 ] = 1
excl[ 3 ][ 2 ] = 0
excl[ 3 ][ 3 ] = 0
excl[ 3 ][ 4 ] = 0
excl[ 3 ][ 5 ] = 1
excl[ 3 ][ 6 ] = 1
excl[ 3 ][ 7 ] = 1
excl[ 3 ][ 8 ] = 1
excl[ 3 ][ 9 ] = 1
excl[ 3 ][ 10 ] = 1
excl[ 3 ][ 11 ] = 1
excl[ 3 ][ 12 ] = 1
excl[ 3 ][ 13 ] = 1
excl[ 3 ][ 14 ] = 1
excl[ 3 ][ 15 ] = 1
excl[ 3 ][ 16 ] = 1
excl[ 3 ][ 17 ] = 1
excl[ 3 ][ 18 ] = 1
excl[ 4 ][ 0 ] = 1
excl[ 4 ][ 1 ] = 1
excl[ 4 ][ 2 ] = 1
excl[ 4 ][ 3 ] = 0
excl[ 4 ][ 4 ] = 0
excl[ 4 ][ 5 ] = 1
excl[ 4 ][ 6 ] = 1
excl[ 4 ][ 7 ] = 1
excl[ 4 ][ 8 ] = 1
excl[ 4 ][ 9 ] = 1
excl[ 4 ][ 10 ] = 1
excl[ 4 ][ 11 ] = 1
excl[ 4 ][ 12 ] = 1
excl[ 4 ][ 13 ] = 1
excl[ 4 ][ 14 ] = 1
excl[ 4 ][ 15 ] = 1
excl[ 4 ][ 16 ] = 1
excl[ 4 ][ 17 ] = 1
excl[ 4 ][ 18 ] = 1
excl[ 5 ][ 0 ] = 0
excl[ 5 ][ 1 ] = 1
excl[ 5 ][ 2 ] = 1
excl[ 5 ][ 3 ] = 1
excl[ 5 ][ 4 ] = 1
excl[ 5 ][ 5 ] = 0
excl[ 5 ][ 6 ] = 0
excl[ 5 ][ 7 ] = 1
excl[ 5 ][ 8 ] = 1
excl[ 5 ][ 9 ] = 1
excl[ 5 ][ 10 ] = 1
excl[ 5 ][ 11 ] = 1
excl[ 5 ][ 12 ] = 1
excl[ 5 ][ 13 ] = 1
excl[ 5 ][ 14 ] = 1
excl[ 5 ][ 15 ] = 1
excl[ 5 ][ 16 ] = 1
excl[ 5 ][ 17 ] = 1
excl[ 5 ][ 18 ] = 1
excl[ 6 ][ 0 ] = 1
excl[ 6 ][ 1 ] = 1
excl[ 6 ][ 2 ] = 1
excl[ 6 ][ 3 ] = 1
excl[ 6 ][ 4 ] = 1
excl[ 6 ][ 5 ] = 0
excl[ 6 ][ 6 ] = 0
excl[ 6 ][ 7 ] = 0
excl[ 6 ][ 8 ] = 1
excl[ 6 ][ 9 ] = 1
excl[ 6 ][ 10 ] = 1
excl[ 6 ][ 11 ] = 1
excl[ 6 ][ 12 ] = 1
excl[ 6 ][ 13 ] = 1
excl[ 6 ][ 14 ] = 1
excl[ 6 ][ 15 ] = 1
excl[ 6 ][ 16 ] = 1
excl[ 6 ][ 17 ] = 1
excl[ 6 ][ 18 ] = 1
excl[ 7 ][ 0 ] = 1
excl[ 7 ][ 1 ] = 1
excl[ 7 ][ 2 ] = 1
excl[ 7 ][ 3 ] = 1
excl[ 7 ][ 4 ] = 1
excl[ 7 ][ 5 ] = 1
excl[ 7 ][ 6 ] = 0
excl[ 7 ][ 7 ] = 0
excl[ 7 ][ 8 ] = 0
excl[ 7 ][ 9 ] = 1
excl[ 7 ][ 10 ] = 1
excl[ 7 ][ 11 ] = 1
excl[ 7 ][ 12 ] = 0
excl[ 7 ][ 13 ] = 1
excl[ 7 ][ 14 ] = 1
excl[ 7 ][ 15 ] = 1
excl[ 7 ][ 16 ] = 1
excl[ 7 ][ 17 ] = 1
excl[ 7 ][ 18 ] = 1
excl[ 8 ][ 0 ] = 1
excl[ 8 ][ 1 ] = 1
excl[ 8 ][ 2 ] = 1
excl[ 8 ][ 3 ] = 1
excl[ 8 ][ 4 ] = 1
excl[ 8 ][ 5 ] = 1
excl[ 8 ][ 6 ] = 1
excl[ 8 ][ 7 ] = 0
excl[ 8 ][ 8 ] = 0
excl[ 8 ][ 9 ] = 0
excl[ 8 ][ 10 ] = 1
excl[ 8 ][ 11 ] = 1
excl[ 8 ][ 12 ] = 1
excl[ 8 ][ 13 ] = 1
excl[ 8 ][ 14 ] = 1
excl[ 8 ][ 15 ] = 1
excl[ 8 ][ 16 ] = 1
excl[ 8 ][ 17 ] = 1
excl[ 8 ][ 18 ] = 1
excl[ 9 ][ 0 ] = 1
excl[ 9 ][ 1 ] = 1
excl[ 9 ][ 2 ] = 1
excl[ 9 ][ 3 ] = 1
excl[ 9 ][ 4 ] = 1
excl[ 9 ][ 5 ] = 1
excl[ 9 ][ 6 ] = 1
excl[ 9 ][ 7 ] = 1
excl[ 9 ][ 8 ] = 0
excl[ 9 ][ 9 ] = 0
excl[ 9 ][ 10 ] = 0
excl[ 9 ][ 11 ] = 1
excl[ 9 ][ 12 ] = 1
excl[ 9 ][ 13 ] = 1
excl[ 9 ][ 14 ] = 1
excl[ 9 ][ 15 ] = 1
excl[ 9 ][ 16 ] = 1
excl[ 9 ][ 17 ] = 1
excl[ 9 ][ 18 ] = 1
excl[ 10 ][ 0 ] = 1
excl[ 10 ][ 1 ] = 1
excl[ 10 ][ 2 ] = 1
excl[ 10 ][ 3 ] = 1
excl[ 10 ][ 4 ] = 1
excl[ 10 ][ 5 ] = 1
excl[ 10 ][ 6 ] = 1
excl[ 10 ][ 7 ] = 1
excl[ 10 ][ 8 ] = 1
excl[ 10 ][ 9 ] = 0
excl[ 10 ][ 10 ] = 0
excl[ 10 ][ 11 ] = 0
excl[ 10 ][ 12 ] = 1
excl[ 10 ][ 13 ] = 1
excl[ 10 ][ 14 ] = 1
excl[ 10 ][ 15 ] = 1
excl[ 10 ][ 16 ] = 1
excl[ 10 ][ 17 ] = 1
excl[ 10 ][ 18 ] = 1
excl[ 11 ][ 0 ] = 1
excl[ 11 ][ 1 ] = 1
excl[ 11 ][ 2 ] = 1
excl[ 11 ][ 3 ] = 1
excl[ 11 ][ 4 ] = 1
excl[ 11 ][ 5 ] = 1
excl[ 11 ][ 6 ] = 1
excl[ 11 ][ 7 ] = 1
excl[ 11 ][ 8 ] = 1
excl[ 11 ][ 9 ] = 1
excl[ 11 ][ 10 ] = 0
excl[ 11 ][ 11 ] = 0
excl[ 11 ][ 12 ] = 1
excl[ 11 ][ 13 ] = 1
excl[ 11 ][ 14 ] = 1
excl[ 11 ][ 15 ] = 1
excl[ 11 ][ 16 ] = 1
excl[ 11 ][ 17 ] = 1
excl[ 11 ][ 18 ] = 1
excl[ 12 ][ 0 ] = 1
excl[ 12 ][ 1 ] = 1
excl[ 12 ][ 2 ] = 1
excl[ 12 ][ 3 ] = 1
excl[ 12 ][ 4 ] = 1
excl[ 12 ][ 5 ] = 1
excl[ 12 ][ 6 ] = 1
excl[ 12 ][ 7 ] = 0
excl[ 12 ][ 8 ] = 1
excl[ 12 ][ 9 ] = 1
excl[ 12 ][ 10 ] = 1
excl[ 12 ][ 11 ] = 1
excl[ 12 ][ 12 ] = 0
excl[ 12 ][ 13 ] = 0
excl[ 12 ][ 14 ] = 1
excl[ 12 ][ 15 ] = 1
excl[ 12 ][ 16 ] = 1
excl[ 12 ][ 17 ] = 1
excl[ 12 ][ 18 ] = 1
excl[ 13 ][ 0 ] = 1
excl[ 13 ][ 1 ] = 1
excl[ 13 ][ 2 ] = 1
excl[ 13 ][ 3 ] = 1
excl[ 13 ][ 4 ] = 1
excl[ 13 ][ 5 ] = 1
excl[ 13 ][ 6 ] = 1
excl[ 13 ][ 7 ] = 1
excl[ 13 ][ 8 ] = 1
excl[ 13 ][ 9 ] = 1
excl[ 13 ][ 10 ] = 1
excl[ 13 ][ 11 ] = 1
excl[ 13 ][ 12 ] = 0
excl[ 13 ][ 13 ] = 0
excl[ 13 ][ 14 ] = 0
excl[ 13 ][ 15 ] = 1
excl[ 13 ][ 16 ] = 1
excl[ 13 ][ 17 ] = 1
excl[ 13 ][ 18 ] = 1
excl[ 14 ][ 0 ] = 1
excl[ 14 ][ 1 ] = 1
excl[ 14 ][ 2 ] = 1
excl[ 14 ][ 3 ] = 1
excl[ 14 ][ 4 ] = 1
excl[ 14 ][ 5 ] = 1
excl[ 14 ][ 6 ] = 1
excl[ 14 ][ 7 ] = 1
excl[ 14 ][ 8 ] = 1
excl[ 14 ][ 9 ] = 1
excl[ 14 ][ 10 ] = 1
excl[ 14 ][ 11 ] = 1
excl[ 14 ][ 12 ] = 1
excl[ 14 ][ 13 ] = 0
excl[ 14 ][ 14 ] = 0
excl[ 14 ][ 15 ] = 0
excl[ 14 ][ 16 ] = 1
excl[ 14 ][ 17 ] = 1
excl[ 14 ][ 18 ] = 1
excl[ 15 ][ 0 ] = 1
excl[ 15 ][ 1 ] = 1
excl[ 15 ][ 2 ] = 1
excl[ 15 ][ 3 ] = 1
excl[ 15 ][ 4 ] = 1
excl[ 15 ][ 5 ] = 1
excl[ 15 ][ 6 ] = 1
excl[ 15 ][ 7 ] = 1
excl[ 15 ][ 8 ] = 1
excl[ 15 ][ 9 ] = 1
excl[ 15 ][ 10 ] = 1
excl[ 15 ][ 11 ] = 1
excl[ 15 ][ 12 ] = 1
excl[ 15 ][ 13 ] = 1
excl[ 15 ][ 14 ] = 0
excl[ 15 ][ 15 ] = 0
excl[ 15 ][ 16 ] = 0
excl[ 15 ][ 17 ] = 1
excl[ 15 ][ 18 ] = 1
excl[ 16 ][ 0 ] = 1
excl[ 16 ][ 1 ] = 1
excl[ 16 ][ 2 ] = 1
excl[ 16 ][ 3 ] = 1
excl[ 16 ][ 4 ] = 1
excl[ 16 ][ 5 ] = 1
excl[ 16 ][ 6 ] = 1
excl[ 16 ][ 7 ] = 1
excl[ 16 ][ 8 ] = 1
excl[ 16 ][ 9 ] = 1
excl[ 16 ][ 10 ] = 1
excl[ 16 ][ 11 ] = 1
excl[ 16 ][ 12 ] = 1
excl[ 16 ][ 13 ] = 1
excl[ 16 ][ 14 ] = 1
excl[ 16 ][ 15 ] = 0
excl[ 16 ][ 16 ] = 0
excl[ 16 ][ 17 ] = 0
excl[ 16 ][ 18 ] = 1
excl[ 17 ][ 0 ] = 1
excl[ 17 ][ 1 ] = 1
excl[ 17 ][ 2 ] = 1
excl[ 17 ][ 3 ] = 1
excl[ 17 ][ 4 ] = 1
excl[ 17 ][ 5 ] = 1
excl[ 17 ][ 6 ] = 1
excl[ 17 ][ 7 ] = 1
excl[ 17 ][ 8 ] = 1
excl[ 17 ][ 9 ] = 1
excl[ 17 ][ 10 ] = 1
excl[ 17 ][ 11 ] = 1
excl[ 17 ][ 12 ] = 1
excl[ 17 ][ 13 ] = 1
excl[ 17 ][ 14 ] = 1
excl[ 17 ][ 15 ] = 1
excl[ 17 ][ 16 ] = 0
excl[ 17 ][ 17 ] = 0
excl[ 17 ][ 18 ] = 0
excl[ 18 ][ 0 ] = 1
excl[ 18 ][ 1 ] = 1
excl[ 18 ][ 2 ] = 1
excl[ 18 ][ 3 ] = 1
excl[ 18 ][ 4 ] = 1
excl[ 18 ][ 5 ] = 1
excl[ 18 ][ 6 ] = 1
excl[ 18 ][ 7 ] = 1
excl[ 18 ][ 8 ] = 1
excl[ 18 ][ 9 ] = 1
excl[ 18 ][ 10 ] = 1
excl[ 18 ][ 11 ] = 1
excl[ 18 ][ 12 ] = 1
excl[ 18 ][ 13 ] = 1
excl[ 18 ][ 14 ] = 1
excl[ 18 ][ 15 ] = 1
excl[ 18 ][ 16 ] = 1
excl[ 18 ][ 17 ] = 0
excl[ 18 ][ 18 ] = 0

i_species = 1
excl[ 0 ][ 0 ] = 0

Geometrical dimensions of specie 0 : x_mol = 0, y_mol = 8, z_mol = 12
Geometrical dimensions of specie 1 : x_mol = 0, y_mol = 0, z_mol = 0

Maximum geometrical length = 12
 pe_vdw_s -14761.7 and pe_stretch 17280 pe_bend 0.000000
 f_vdw_s -0.461036 f_stretch -9.91401 f_bend 0
 temp 1.00843  ke 1.51264 pe 0.254377 te 1.76702 i_cycle 0
 Entering the MD loop
 In thermodynamics: temp 1.00843 ke 1.51264
 temp 1.00843  ke 1.51264 pe 0.254377 te 1.76702 i_cycle 1
 In thermodynamics: temp 1.00843 ke 1.51264
 temp 1.00843  ke 1.51264 pe 0.254377 te 1.76702 i_cycle 2
 In thermodynamics: temp 1.00843 ke 1.51264
 temp 1.00843  ke 1.51264 pe 0.254377 te 1.76702 i_cycle 3
 In thermodynamics: temp 1.00843 ke 1.51264
 temp 1.00843  ke 1.51264 pe 0.254377 te 1.76702 i_cycle 4
 In thermodynamics: temp 1.00843 ke 1.51264
 temp 1.00843  ke 1.51264 pe 0.254377 te 1.76702 i_cycle 5
 In thermodynamics: temp 1.00843 ke 1.51264
 temp 1.00843  ke 1.51264 pe 0.254377 te 1.76702 i_cycle 6
 In thermodynamics: temp 1.00843 ke 1.51264
 temp 1.00843  ke 1.51264 pe 0.254377 te 1.76702 i_cycle 7
 In thermodynamics: temp 1.00843 ke 1.51264
 temp 1.00843  ke 1.51264 pe 0.254377 te 1.76702 i_cycle 8
 In thermodynamics: temp 1.00843 ke 1.51264
 temp 1.00843  ke 1.51264 pe 0.254377 te 1.76702 i_cycle 9
 In thermodynamics: temp 1.00843 ke 1.51264
 temp 1.00843  ke 1.51264 pe 0.254377 te 1.76702 i_cycle 10

Block averages for block 0, MC cycles 1 - 10
   h[0][0] = 23.811
   h[1][1] = 23.811
   h[2][2] = 47.622
   at_stress[0][0] = -1.01084
   at_stress[0][1] = 0.0383966
   at_stress[0][2] = 0.0947388
   at_stress[1][1] = -1.15169
   at_stress[1][2] = 0.0887182
   at_stress[2][2] = -0.82912
   mol_stress[0][0] = -0.0235255
   mol_stress[0][1] = -0.00815183
   mol_stress[0][2] = 0.0135223
   mol_stress[1][1] = -0.0396912
   mol_stress[1][2] = -0.0180779
   mol_stress[2][2] = 0.00166372
   at_press = -0.997215
   mol_press = -0.0205176
   volume = 26999.9
   rho = 0.366667
   pe_vdw_s = -14761.7
   pe_stretch = 17280

Run averages
   h[0][0] = 23.811 +/- 0
   h[1][1] = 23.811 +/- 0
   h[2][2] = 47.622 +/- 0
  at_stress[0][0] = -1.01084 +/- 0
  at_stress[0][1] = 0.0383966 +/- 0
  at_stress[0][2] = 0.0947388 +/- 0
  at_stress[1][1] = -1.15169 +/- 0
  at_stress[1][2] = 0.0887182 +/- 0
  at_stress[2][2] = -0.82912 +/- 0
  mol_stress[0][0] = -0.0235255 +/- 0
  mol_stress[0][1] = -0.00815183 +/- 0
  mol_stress[0][2] = 0.0135223 +/- 0
  mol_stress[1][1] = -0.0396912 +/- 0
  mol_stress[1][2] = -0.0180779 +/- 0
  mol_stress[2][2] = 0.00166372 +/- 0
   at_press = -0.997215 +/- 0
   mol_press = -0.0205176 +/- 0
   volume = 26999.9 +/- 0
   rho = 0.366667 +/- 0
   pe_vdw_s = -14761.7 +/- 0
   pe_stretch = 17280 +/- 0
