Monte Carlo simulation problem using Phb and emc2 command

Alloy Theoretic Automated Toolkit (ATAT)
1

Hi Axel,
I have completed the fitting using MAPS and the fitting results are very good.CV=0.00343072.However, when I use the phb command or the emc2 command, the data in the results mc.out and phb.out always becomes jumbled a few lines later, and this jumble means that the data gets concatenated together.
This is part of the data output in mc.out.
1200.000000 0 0.045093 0.000034 -0.100137 0.000000 0 0 0 0 0 0
0 0 0 0 0.000000 1.000000 0.000034 0.107796 0.049335 0.037749
0.018224
1250.000000 0 0.045451 0.000034 -0.106195 0.000000 0 0 0 0 0 0
0 0 0 0 0.000000 1.000000 0.000034 0.099913 0.043773 0.033310
0.014854
1300.000000 0 0.045761 0.000034 -0.112268 0.000000 0 0 0 0 0 0
0 0 0 0 0.000000 1.000000 0.000034 0.093041 0.039213 0.029627
0.012180
1350.000000 0 0.046008 0.000034 -0.118350 0.000000 0 0 0 0 0 0
0 0 0 0 0.000000 1.000000 0.000034 0.087557 0.035383 0.026861
0.010238
1400.000000 0 0.046236 0.000034 -0.124442 0.000000 01400.000000 0 0.046236 -0.0000
34 -0.124895 0.000000 0 0 0 0 0 0 0 0 0 0 0.000000
1.1450.000000 0 0.046431 0.000034 -0.130541 0.000000 0 01450.000000 0 0.04643
4 -0.000034 -0.131251 0.000000 0 0 0 0 0 0 0 0 0 0
0.000000 1500.000000 0 0.046611 0.000034 -0.136594 0.000000 0 0 0
0 0 0 0 0 0 0 0.000000 1.000000 0.000034 0.074033 0.027108
0.020581 0.005915
1550.000000 0 0.046769 0.000034 -0.142704 0.000000 0 0 0 0 0 0
0 0 0 0 0.000000 1.000000 0.000034 0.070444 0.025040 0.019103
0.004945
The following are my lat.in file, cluster.out file, eci.out file, and gs_str.out file.
3.97215 3.97215 3.97215 60.00 60.00 60.00
1.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000

0.00000000    0.00000000    0.00000000  Th
0.75000000    0.75000000    0.75000000   O
0.25000000    0.25000000    0.25000000   O,N

1
0.000000
0

1
0.000000
1
0.250000 0.250000 0.250000

6
3.972150
2
0.250000 0.250000 0.250000
-0.750000 1.250000 0.250000

3
5.617468
2
0.250000 0.250000 0.250000
1.250000 -0.750000 -0.750000

12
6.879966
2
0.250000 0.250000 0.250000
1.250000 0.250000 -1.750000

6
7.944300
2
0.250000 0.250000 0.250000
2.250000 0.250000 0.250000

0.049810
-0.005709
-0.006643
-0.000626
-0.000912
0.000786

3.972150 0.000000 0.000000
1.986075 3.439983 0.000000
1.986075 1.146661 3.243247
0.000000 1.000000 0.000000
-0.000000 0.000000 1.000000
1.000000 0.000000 0.000000
0.250000 0.250000 0.250000 O
1.000000 1.000000 1.000000 Th
0.750000 0.750000 0.750000 O
end

3.972150 0.000000 0.000000
1.986075 3.439983 0.000000
1.986075 1.146661 3.243247
0.000000 1.000000 0.000000
-0.000000 0.000000 1.000000
1.000000 0.000000 0.000000
0.250000 0.250000 0.250000 N
1.000000 1.000000 1.000000 Th
0.750000 0.750000 0.750000 O
end

I don’t know if this is due to a structural issue, because running Monte Carlo simulations on other systems can yield very standardized output files. I hope you can help me answer.

2

The command I used is
mpirun -np 28 emc2 -T0=100 -T1=3000 -dT=50 -cm -x=0 -keV -gs=-1 -er=50 -aq=0 -dx=1e-3 -sigdig=6
and
mpirun -np 28 phb -dT=100 -ltep=1e-3 -er=50 -gs1=0 -gs2=1 -o=phb.out -keV -dx=1e-3
And I don’t know if I can use mpirun for parallel computing.