std::bad_alloc when fitting 3rd order force constants

[uucai]

Hi, everyone,

I'm fitting the 3rd order force constants of a system with 768 atoms. It went well with a 3rd order cutoff of 10 Bohr but crashed when the 3rd order cutoff increases to 12 Bohr. The error message is

terminate called after throwing an instance of 'std::bad_alloc'
what(): std::bad_alloc

I had read the previous discussions and issues about this error and set "SPARSE = 1", but this error still exists. It seems an error about the memory. I checked the maximum memory this job used by the sacct command with output parameter of "MAXRSS". It shows the maxmium memory used is about 47GB, far below the memory capacity of 512GB of the node. Could anyone give me some advice? Thank you very much in advance.

Best,
Zhuangli Cai

ALAMODE version: 1.4.1
Installation : by Conda 4.13.0
INPUT file:
&general
PREFIX = MAPbI3_cubic
MODE = optimize
NAT = 768; NKD = 6
KD = C N Hc Hn Pb I
/

&optimize
DFSET = displace/DFSET_cubic
FC2XML = ../../MAPbI3_harm.xml
SPARSE = 1
/

&interaction
NORDER = 2 # 1: harmonic, 2: cubic, ..
/

&cell
47.11754 # factor in Bohr unit
1.0 0.0 0.0 # a1
0.0 0.9857 0.0 # a2
0.0 0.0 1.0188 # a3
/

&cutoff
- None 12
/

&position
5 0.239284 0.249833 0.24452
5 0.239284 0.249833 0.49452
5 0.239284 0.249833 0.74452
5 0.239284 0.249833 0.99452
5 0.239284 0.499833 0.24452
5 0.239284 0.499833 0.49452
5 0.239284 0.499833 0.74452
5 0.239284 0.499833 0.99452
5 0.239284 0.749833 0.24452
5 0.239284 0.749833 0.49452
5 0.239284 0.749833 0.74452
5 0.239284 0.749833 0.99452
5 0.239284 0.999833 0.24452
5 0.239284 0.999833 0.49452
5 0.239284 0.999833 0.74452
5 0.239284 0.999833 0.99452
5 0.489284 0.249833 0.24452
5 0.489284 0.249833 0.49452
5 0.489284 0.249833 0.74452
5 0.489284 0.249833 0.99452
5 0.489284 0.499833 0.24452
5 0.489284 0.499833 0.49452
5 0.489284 0.499833 0.74452
5 0.489284 0.499833 0.99452
5 0.489284 0.749833 0.24452
5 0.489284 0.749833 0.49452
5 0.489284 0.749833 0.74452
5 0.489284 0.749833 0.99452
5 0.489284 0.999833 0.24452
5 0.489284 0.999833 0.49452
5 0.489284 0.999833 0.74452
5 0.489284 0.999833 0.99452
5 0.739284 0.249833 0.24452
5 0.739284 0.249833 0.49452
5 0.739284 0.249833 0.74452
5 0.739284 0.249833 0.99452
5 0.739284 0.499833 0.24452
5 0.739284 0.499833 0.49452
5 0.739284 0.499833 0.74452
5 0.739284 0.499833 0.99452
5 0.739284 0.749833 0.24452
5 0.739284 0.749833 0.49452
5 0.739284 0.749833 0.74452
5 0.739284 0.749833 0.99452
5 0.739284 0.999833 0.24452
5 0.739284 0.999833 0.49452
5 0.739284 0.999833 0.74452
5 0.739284 0.999833 0.99452
5 0.989284 0.249833 0.24452
5 0.989284 0.249833 0.49452
5 0.989284 0.249833 0.74452
5 0.989284 0.249833 0.99452
5 0.989284 0.499833 0.24452
5 0.989284 0.499833 0.49452
5 0.989284 0.499833 0.74452
5 0.989284 0.499833 0.99452
5 0.989284 0.749833 0.24452
5 0.989284 0.749833 0.49452
5 0.989284 0.749833 0.74452
5 0.989284 0.749833 0.99452
5 0.989284 0.999833 0.24452
5 0.989284 0.999833 0.49452
5 0.989284 0.999833 0.74452
5 0.989284 0.999833 0.99452
6 0.111535 0.249834 0.243167
6 0.111535 0.249834 0.493167
6 0.111535 0.249834 0.743167
6 0.111535 0.249834 0.993167
6 0.111535 0.499834 0.243167
6 0.111535 0.499834 0.493167
6 0.111535 0.499834 0.743167
6 0.111535 0.499834 0.993167
6 0.111535 0.749834 0.243167
6 0.111535 0.749834 0.493167
6 0.111535 0.749834 0.743167
6 0.111535 0.749834 0.993167
6 0.111535 0.999834 0.243167
6 0.111535 0.999834 0.493167
6 0.111535 0.999834 0.743167
6 0.111535 0.999834 0.993167
6 0.361535 0.249834 0.243167
6 0.361535 0.249834 0.493167
6 0.361535 0.249834 0.743167
6 0.361535 0.249834 0.993167
6 0.361535 0.499834 0.243167
6 0.361535 0.499834 0.493167
6 0.361535 0.499834 0.743167
6 0.361535 0.499834 0.993167
6 0.361535 0.749834 0.243167
6 0.361535 0.749834 0.493167
6 0.361535 0.749834 0.743167
6 0.361535 0.749834 0.993167
6 0.361535 0.999834 0.243167
6 0.361535 0.999834 0.493167
6 0.361535 0.999834 0.743167
6 0.361535 0.999834 0.993167
6 0.611535 0.249834 0.243167
6 0.611535 0.249834 0.493167
6 0.611535 0.249834 0.743167
6 0.611535 0.249834 0.993167
6 0.611535 0.499834 0.243167
6 0.611535 0.499834 0.493167
6 0.611535 0.499834 0.743167
6 0.611535 0.499834 0.993167
6 0.611535 0.749834 0.243167
6 0.611535 0.749834 0.493167
6 0.611535 0.749834 0.743167
6 0.611535 0.749834 0.993167
6 0.611535 0.999834 0.243167
6 0.611535 0.999834 0.493167
6 0.611535 0.999834 0.743167
6 0.611535 0.999834 0.993167
6 0.861535 0.249834 0.243167
6 0.861535 0.249834 0.493167
6 0.861535 0.249834 0.743167
6 0.861535 0.249834 0.993167
6 0.861535 0.499834 0.243167
6 0.861535 0.499834 0.493167
6 0.861535 0.499834 0.743167
6 0.861535 0.499834 0.993167
6 0.861535 0.749834 0.243167
6 0.861535 0.749834 0.493167
6 0.861535 0.749834 0.743167
6 0.861535 0.749834 0.993167
6 0.861535 0.999834 0.243167
6 0.861535 0.999834 0.493167
6 0.861535 0.999834 0.743167
6 0.861535 0.999834 0.993167
6 0.234605 0.124834 0.24379
6 0.234605 0.124834 0.49379
6 0.234605 0.124834 0.74379
6 0.234605 0.124834 0.99379
6 0.234605 0.374834 0.24379
6 0.234605 0.374834 0.49379
6 0.234605 0.374834 0.74379
6 0.234605 0.374834 0.99379
6 0.234605 0.624834 0.24379
6 0.234605 0.624834 0.49379
6 0.234605 0.624834 0.74379
6 0.234605 0.624834 0.99379
6 0.234605 0.874834 0.24379
6 0.234605 0.874834 0.49379
6 0.234605 0.874834 0.74379
6 0.234605 0.874834 0.99379
6 0.484605 0.124834 0.24379
6 0.484605 0.124834 0.49379
6 0.484605 0.124834 0.74379
6 0.484605 0.124834 0.99379
6 0.484605 0.374834 0.24379
6 0.484605 0.374834 0.49379
6 0.484605 0.374834 0.74379
6 0.484605 0.374834 0.99379
6 0.484605 0.624834 0.24379
6 0.484605 0.624834 0.49379
6 0.484605 0.624834 0.74379
6 0.484605 0.624834 0.99379
6 0.484605 0.874834 0.24379
6 0.484605 0.874834 0.49379
6 0.484605 0.874834 0.74379
6 0.484605 0.874834 0.99379
6 0.734605 0.124834 0.24379
6 0.734605 0.124834 0.49379
6 0.734605 0.124834 0.74379
6 0.734605 0.124834 0.99379
6 0.734605 0.374834 0.24379
6 0.734605 0.374834 0.49379
6 0.734605 0.374834 0.74379
6 0.734605 0.374834 0.99379
6 0.734605 0.624834 0.24379
6 0.734605 0.624834 0.49379
6 0.734605 0.624834 0.74379
6 0.734605 0.624834 0.99379
6 0.734605 0.874834 0.24379
6 0.734605 0.874834 0.49379
6 0.734605 0.874834 0.74379
6 0.734605 0.874834 0.99379
6 0.984605 0.124834 0.24379
6 0.984605 0.124834 0.49379
6 0.984605 0.124834 0.74379
6 0.984605 0.124834 0.99379
6 0.984605 0.374834 0.24379
6 0.984605 0.374834 0.49379
6 0.984605 0.374834 0.74379
6 0.984605 0.374834 0.99379
6 0.984605 0.624834 0.24379
6 0.984605 0.624834 0.49379
6 0.984605 0.624834 0.74379
6 0.984605 0.624834 0.99379
6 0.984605 0.874834 0.24379
6 0.984605 0.874834 0.49379
6 0.984605 0.874834 0.74379
6 0.984605 0.874834 0.99379
6 0.232134 0.249832 0.118039
6 0.232134 0.249832 0.368039
6 0.232134 0.249832 0.618039
6 0.232134 0.249832 0.868039
6 0.232134 0.499832 0.118039
6 0.232134 0.499832 0.368039
6 0.232134 0.499832 0.618039
6 0.232134 0.499832 0.868039
6 0.232134 0.749832 0.118039
6 0.232134 0.749832 0.368039
6 0.232134 0.749832 0.618039
6 0.232134 0.749832 0.868039
6 0.232134 0.999832 0.118039
6 0.232134 0.999832 0.368039
6 0.232134 0.999832 0.618039
6 0.232134 0.999832 0.868039
6 0.482134 0.249832 0.118039
6 0.482134 0.249832 0.368039
6 0.482134 0.249832 0.618039
6 0.482134 0.249832 0.868039
6 0.482134 0.499832 0.118039
6 0.482134 0.499832 0.368039
6 0.482134 0.499832 0.618039
6 0.482134 0.499832 0.868039
6 0.482134 0.749832 0.118039
6 0.482134 0.749832 0.368039
6 0.482134 0.749832 0.618039
6 0.482134 0.749832 0.868039
6 0.482134 0.999832 0.118039
6 0.482134 0.999832 0.368039
6 0.482134 0.999832 0.618039
6 0.482134 0.999832 0.868039
6 0.732134 0.249832 0.118039
6 0.732134 0.249832 0.368039
6 0.732134 0.249832 0.618039
6 0.732134 0.249832 0.868039
6 0.732134 0.499832 0.118039
6 0.732134 0.499832 0.368039
6 0.732134 0.499832 0.618039
6 0.732134 0.499832 0.868039
6 0.732134 0.749832 0.118039
6 0.732134 0.749832 0.368039
6 0.732134 0.749832 0.618039
6 0.732134 0.749832 0.868039
6 0.732134 0.999832 0.118039
6 0.732134 0.999832 0.368039
6 0.732134 0.999832 0.618039
6 0.732134 0.999832 0.868039
6 0.982134 0.249832 0.118039
6 0.982134 0.249832 0.368039
6 0.982134 0.249832 0.618039
6 0.982134 0.249832 0.868039
6 0.982134 0.499832 0.118039
6 0.982134 0.499832 0.368039
6 0.982134 0.499832 0.618039
6 0.982134 0.499832 0.868039
6 0.982134 0.749832 0.118039
6 0.982134 0.749832 0.368039
6 0.982134 0.749832 0.618039
6 0.982134 0.749832 0.868039
6 0.982134 0.999832 0.118039
6 0.982134 0.999832 0.368039
6 0.982134 0.999832 0.618039
6 0.982134 0.999832 0.868039
1 0.096071 0.124842 0.118269
1 0.096071 0.124842 0.368269
1 0.096071 0.124842 0.618269
1 0.096071 0.124842 0.868269
1 0.096071 0.374842 0.118269
1 0.096071 0.374842 0.368269
1 0.096071 0.374842 0.618269
1 0.096071 0.374842 0.868269
1 0.096071 0.624842 0.118269
1 0.096071 0.624842 0.368269
1 0.096071 0.624842 0.618269
1 0.096071 0.624842 0.868269
1 0.096071 0.874842 0.118269
1 0.096071 0.874842 0.368269
1 0.096071 0.874842 0.618269
1 0.096071 0.874842 0.868269
1 0.346071 0.124842 0.118269
1 0.346071 0.124842 0.368269
1 0.346071 0.124842 0.618269
1 0.346071 0.124842 0.868269
1 0.346071 0.374842 0.118269
1 0.346071 0.374842 0.368269
1 0.346071 0.374842 0.618269
1 0.346071 0.374842 0.868269
1 0.346071 0.624842 0.118269
1 0.346071 0.624842 0.368269
1 0.346071 0.624842 0.618269
1 0.346071 0.624842 0.868269
1 0.346071 0.874842 0.118269
1 0.346071 0.874842 0.368269
1 0.346071 0.874842 0.618269
1 0.346071 0.874842 0.868269
1 0.596071 0.124842 0.118269
1 0.596071 0.124842 0.368269
1 0.596071 0.124842 0.618269
1 0.596071 0.124842 0.868269
1 0.596071 0.374842 0.118269
1 0.596071 0.374842 0.368269
1 0.596071 0.374842 0.618269
1 0.596071 0.374842 0.868269
1 0.596071 0.624842 0.118269
1 0.596071 0.624842 0.368269
1 0.596071 0.624842 0.618269
1 0.596071 0.624842 0.868269
1 0.596071 0.874842 0.118269
1 0.596071 0.874842 0.368269
1 0.596071 0.874842 0.618269
1 0.596071 0.874842 0.868269
1 0.846071 0.124842 0.118269
1 0.846071 0.124842 0.368269
1 0.846071 0.124842 0.618269
1 0.846071 0.124842 0.868269
1 0.846071 0.374842 0.118269
1 0.846071 0.374842 0.368269
1 0.846071 0.374842 0.618269
1 0.846071 0.374842 0.868269
1 0.846071 0.624842 0.118269
1 0.846071 0.624842 0.368269
1 0.846071 0.624842 0.618269
1 0.846071 0.624842 0.868269
1 0.846071 0.874842 0.118269
1 0.846071 0.874842 0.368269
1 0.846071 0.874842 0.618269
1 0.846071 0.874842 0.868269
3 0.090251 0.124827 0.074905
3 0.090251 0.124827 0.324905
3 0.090251 0.124827 0.574905
3 0.090251 0.124827 0.824905
3 0.090251 0.374827 0.074905
3 0.090251 0.374827 0.324905
3 0.090251 0.374827 0.574905
3 0.090251 0.374827 0.824905
3 0.090251 0.624827 0.074905
3 0.090251 0.624827 0.324905
3 0.090251 0.624827 0.574905
3 0.090251 0.624827 0.824905
3 0.090251 0.874827 0.074905
3 0.090251 0.874827 0.324905
3 0.090251 0.874827 0.574905
3 0.090251 0.874827 0.824905
3 0.340251 0.124827 0.074905
3 0.340251 0.124827 0.324905
3 0.340251 0.124827 0.574905
3 0.340251 0.124827 0.824905
3 0.340251 0.374827 0.074905
3 0.340251 0.374827 0.324905
3 0.340251 0.374827 0.574905
3 0.340251 0.374827 0.824905
3 0.340251 0.624827 0.074905
3 0.340251 0.624827 0.324905
3 0.340251 0.624827 0.574905
3 0.340251 0.624827 0.824905
3 0.340251 0.874827 0.074905
3 0.340251 0.874827 0.324905
3 0.340251 0.874827 0.574905
3 0.340251 0.874827 0.824905
3 0.590251 0.124827 0.074905
3 0.590251 0.124827 0.324905
3 0.590251 0.124827 0.574905
3 0.590251 0.124827 0.824905
3 0.590251 0.374827 0.074905
3 0.590251 0.374827 0.324905
3 0.590251 0.374827 0.574905
3 0.590251 0.374827 0.824905
3 0.590251 0.624827 0.074905
3 0.590251 0.624827 0.324905
3 0.590251 0.624827 0.574905
3 0.590251 0.624827 0.824905
3 0.590251 0.874827 0.074905
3 0.590251 0.874827 0.324905
3 0.590251 0.874827 0.574905
3 0.590251 0.874827 0.824905
3 0.840251 0.124827 0.074905
3 0.840251 0.124827 0.324905
3 0.840251 0.124827 0.574905
3 0.840251 0.124827 0.824905
3 0.840251 0.374827 0.074905
3 0.840251 0.374827 0.324905
3 0.840251 0.374827 0.574905
3 0.840251 0.374827 0.824905
3 0.840251 0.624827 0.074905
3 0.840251 0.624827 0.324905
3 0.840251 0.624827 0.574905
3 0.840251 0.624827 0.824905
3 0.840251 0.874827 0.074905
3 0.840251 0.874827 0.324905
3 0.840251 0.874827 0.574905
3 0.840251 0.874827 0.824905
4 0.17344 0.090353 0.114195
4 0.17344 0.090353 0.364195
4 0.17344 0.090353 0.614195
4 0.17344 0.090353 0.864195
4 0.17344 0.340353 0.114195
4 0.17344 0.340353 0.364195
4 0.17344 0.340353 0.614195
4 0.17344 0.340353 0.864195
4 0.17344 0.590353 0.114195
4 0.17344 0.590353 0.364195
4 0.17344 0.590353 0.614195
4 0.17344 0.590353 0.864195
4 0.17344 0.840353 0.114195
4 0.17344 0.840353 0.364195
4 0.17344 0.840353 0.614195
4 0.17344 0.840353 0.864195
4 0.42344 0.090353 0.114195
4 0.42344 0.090353 0.364195
4 0.42344 0.090353 0.614195
4 0.42344 0.090353 0.864195
4 0.42344 0.340353 0.114195
4 0.42344 0.340353 0.364195
4 0.42344 0.340353 0.614195
4 0.42344 0.340353 0.864195
4 0.42344 0.590353 0.114195
4 0.42344 0.590353 0.364195
4 0.42344 0.590353 0.614195
4 0.42344 0.590353 0.864195
4 0.42344 0.840353 0.114195
4 0.42344 0.840353 0.364195
4 0.42344 0.840353 0.614195
4 0.42344 0.840353 0.864195
4 0.67344 0.090353 0.114195
4 0.67344 0.090353 0.364195
4 0.67344 0.090353 0.614195
4 0.67344 0.090353 0.864195
4 0.67344 0.340353 0.114195
4 0.67344 0.340353 0.364195
4 0.67344 0.340353 0.614195
4 0.67344 0.340353 0.864195
4 0.67344 0.590353 0.114195
4 0.67344 0.590353 0.364195
4 0.67344 0.590353 0.614195
4 0.67344 0.590353 0.864195
4 0.67344 0.840353 0.114195
4 0.67344 0.840353 0.364195
4 0.67344 0.840353 0.614195
4 0.67344 0.840353 0.864195
4 0.92344 0.090353 0.114195
4 0.92344 0.090353 0.364195
4 0.92344 0.090353 0.614195
4 0.92344 0.090353 0.864195
4 0.92344 0.340353 0.114195
4 0.92344 0.340353 0.364195
4 0.92344 0.340353 0.614195
4 0.92344 0.340353 0.864195
4 0.92344 0.590353 0.114195
4 0.92344 0.590353 0.364195
4 0.92344 0.590353 0.614195
4 0.92344 0.590353 0.864195
4 0.92344 0.840353 0.114195
4 0.92344 0.840353 0.364195
4 0.92344 0.840353 0.614195
4 0.92344 0.840353 0.864195
4 0.173463 0.159269 0.114175
4 0.173463 0.159269 0.364175
4 0.173463 0.159269 0.614175
4 0.173463 0.159269 0.864175
4 0.173463 0.409269 0.114175
4 0.173463 0.409269 0.364175
4 0.173463 0.409269 0.614175
4 0.173463 0.409269 0.864175
4 0.173463 0.659269 0.114175
4 0.173463 0.659269 0.364175
4 0.173463 0.659269 0.614175
4 0.173463 0.659269 0.864175
4 0.173463 0.909269 0.114175
4 0.173463 0.909269 0.364175
4 0.173463 0.909269 0.614175
4 0.173463 0.909269 0.864175
4 0.423463 0.159269 0.114175
4 0.423463 0.159269 0.364175
4 0.423463 0.159269 0.614175
4 0.423463 0.159269 0.864175
4 0.423463 0.409269 0.114175
4 0.423463 0.409269 0.364175
4 0.423463 0.409269 0.614175
4 0.423463 0.409269 0.864175
4 0.423463 0.659269 0.114175
4 0.423463 0.659269 0.364175
4 0.423463 0.659269 0.614175
4 0.423463 0.659269 0.864175
4 0.423463 0.909269 0.114175
4 0.423463 0.909269 0.364175
4 0.423463 0.909269 0.614175
4 0.423463 0.909269 0.864175
4 0.673463 0.159269 0.114175
4 0.673463 0.159269 0.364175
4 0.673463 0.159269 0.614175
4 0.673463 0.159269 0.864175
4 0.673463 0.409269 0.114175
4 0.673463 0.409269 0.364175
4 0.673463 0.409269 0.614175
4 0.673463 0.409269 0.864175
4 0.673463 0.659269 0.114175
4 0.673463 0.659269 0.364175
4 0.673463 0.659269 0.614175
4 0.673463 0.659269 0.864175
4 0.673463 0.909269 0.114175
4 0.673463 0.909269 0.364175
4 0.673463 0.909269 0.614175
4 0.673463 0.909269 0.864175
4 0.923463 0.159269 0.114175
4 0.923463 0.159269 0.364175
4 0.923463 0.159269 0.614175
4 0.923463 0.159269 0.864175
4 0.923463 0.409269 0.114175
4 0.923463 0.409269 0.364175
4 0.923463 0.409269 0.614175
4 0.923463 0.409269 0.864175
4 0.923463 0.659269 0.114175
4 0.923463 0.659269 0.364175
4 0.923463 0.659269 0.614175
4 0.923463 0.659269 0.864175
4 0.923463 0.909269 0.114175
4 0.923463 0.909269 0.364175
4 0.923463 0.909269 0.614175
4 0.923463 0.909269 0.864175
3 0.078204 0.087717 0.136028
3 0.078204 0.087717 0.386028
3 0.078204 0.087717 0.636028
3 0.078204 0.087717 0.886028
3 0.078204 0.337717 0.136028
3 0.078204 0.337717 0.386028
3 0.078204 0.337717 0.636028
3 0.078204 0.337717 0.886028
3 0.078204 0.587717 0.136028
3 0.078204 0.587717 0.386028
3 0.078204 0.587717 0.636028
3 0.078204 0.587717 0.886028
3 0.078204 0.837717 0.136028
3 0.078204 0.837717 0.386028
3 0.078204 0.837717 0.636028
3 0.078204 0.837717 0.886028
3 0.328204 0.087717 0.136028
3 0.328204 0.087717 0.386028
3 0.328204 0.087717 0.636028
3 0.328204 0.087717 0.886028
3 0.328204 0.337717 0.136028
3 0.328204 0.337717 0.386028
3 0.328204 0.337717 0.636028
3 0.328204 0.337717 0.886028
3 0.328204 0.587717 0.136028
3 0.328204 0.587717 0.386028
3 0.328204 0.587717 0.636028
3 0.328204 0.587717 0.886028
3 0.328204 0.837717 0.136028
3 0.328204 0.837717 0.386028
3 0.328204 0.837717 0.636028
3 0.328204 0.837717 0.886028
3 0.578204 0.087717 0.136028
3 0.578204 0.087717 0.386028
3 0.578204 0.087717 0.636028
3 0.578204 0.087717 0.886028
3 0.578204 0.337717 0.136028
3 0.578204 0.337717 0.386028
3 0.578204 0.337717 0.636028
3 0.578204 0.337717 0.886028
3 0.578204 0.587717 0.136028
3 0.578204 0.587717 0.386028
3 0.578204 0.587717 0.636028
3 0.578204 0.587717 0.886028
3 0.578204 0.837717 0.136028
3 0.578204 0.837717 0.386028
3 0.578204 0.837717 0.636028
3 0.578204 0.837717 0.886028
3 0.828204 0.087717 0.136028
3 0.828204 0.087717 0.386028
3 0.828204 0.087717 0.636028
3 0.828204 0.087717 0.886028
3 0.828204 0.337717 0.136028
3 0.828204 0.337717 0.386028
3 0.828204 0.337717 0.636028
3 0.828204 0.337717 0.886028
3 0.828204 0.587717 0.136028
3 0.828204 0.587717 0.386028
3 0.828204 0.587717 0.636028
3 0.828204 0.587717 0.886028
3 0.828204 0.837717 0.136028
3 0.828204 0.837717 0.386028
3 0.828204 0.837717 0.636028
3 0.828204 0.837717 0.886028
2 0.15479 0.124823 0.129426
2 0.15479 0.124823 0.379426
2 0.15479 0.124823 0.629426
2 0.15479 0.124823 0.879426
2 0.15479 0.374823 0.129426
2 0.15479 0.374823 0.379426
2 0.15479 0.374823 0.629426
2 0.15479 0.374823 0.879426
2 0.15479 0.624823 0.129426
2 0.15479 0.624823 0.379426
2 0.15479 0.624823 0.629426
2 0.15479 0.624823 0.879426
2 0.15479 0.874823 0.129426
2 0.15479 0.874823 0.379426
2 0.15479 0.874823 0.629426
2 0.15479 0.874823 0.879426
2 0.40479 0.124823 0.129426
2 0.40479 0.124823 0.379426
2 0.40479 0.124823 0.629426
2 0.40479 0.124823 0.879426
2 0.40479 0.374823 0.129426
2 0.40479 0.374823 0.379426
2 0.40479 0.374823 0.629426
2 0.40479 0.374823 0.879426
2 0.40479 0.624823 0.129426
2 0.40479 0.624823 0.379426
2 0.40479 0.624823 0.629426
2 0.40479 0.624823 0.879426
2 0.40479 0.874823 0.129426
2 0.40479 0.874823 0.379426
2 0.40479 0.874823 0.629426
2 0.40479 0.874823 0.879426
2 0.65479 0.124823 0.129426
2 0.65479 0.124823 0.379426
2 0.65479 0.124823 0.629426
2 0.65479 0.124823 0.879426
2 0.65479 0.374823 0.129426
2 0.65479 0.374823 0.379426
2 0.65479 0.374823 0.629426
2 0.65479 0.374823 0.879426
2 0.65479 0.624823 0.129426
2 0.65479 0.624823 0.379426
2 0.65479 0.624823 0.629426
2 0.65479 0.624823 0.879426
2 0.65479 0.874823 0.129426
2 0.65479 0.874823 0.379426
2 0.65479 0.874823 0.629426
2 0.65479 0.874823 0.879426
2 0.90479 0.124823 0.129426
2 0.90479 0.124823 0.379426
2 0.90479 0.124823 0.629426
2 0.90479 0.124823 0.879426
2 0.90479 0.374823 0.129426
2 0.90479 0.374823 0.379426
2 0.90479 0.374823 0.629426
2 0.90479 0.374823 0.879426
2 0.90479 0.624823 0.129426
2 0.90479 0.624823 0.379426
2 0.90479 0.624823 0.629426
2 0.90479 0.624823 0.879426
2 0.90479 0.874823 0.129426
2 0.90479 0.874823 0.379426
2 0.90479 0.874823 0.629426
2 0.90479 0.874823 0.879426
3 0.078234 0.162 0.135993
3 0.078234 0.162 0.385993
3 0.078234 0.162 0.635993
3 0.078234 0.162 0.885993
3 0.078234 0.412 0.135993
3 0.078234 0.412 0.385993
3 0.078234 0.412 0.635993
3 0.078234 0.412 0.885993
3 0.078234 0.662 0.135993
3 0.078234 0.662 0.385993
3 0.078234 0.662 0.635993
3 0.078234 0.662 0.885993
3 0.078234 0.912 0.135993
3 0.078234 0.912 0.385993
3 0.078234 0.912 0.635993
3 0.078234 0.912 0.885993
3 0.328234 0.162 0.135993
3 0.328234 0.162 0.385993
3 0.328234 0.162 0.635993
3 0.328234 0.162 0.885993
3 0.328234 0.412 0.135993
3 0.328234 0.412 0.385993
3 0.328234 0.412 0.635993
3 0.328234 0.412 0.885993
3 0.328234 0.662 0.135993
3 0.328234 0.662 0.385993
3 0.328234 0.662 0.635993
3 0.328234 0.662 0.885993
3 0.328234 0.912 0.135993
3 0.328234 0.912 0.385993
3 0.328234 0.912 0.635993
3 0.328234 0.912 0.885993
3 0.578234 0.162 0.135993
3 0.578234 0.162 0.385993
3 0.578234 0.162 0.635993
3 0.578234 0.162 0.885993
3 0.578234 0.412 0.135993
3 0.578234 0.412 0.385993
3 0.578234 0.412 0.635993
3 0.578234 0.412 0.885993
3 0.578234 0.662 0.135993
3 0.578234 0.662 0.385993
3 0.578234 0.662 0.635993
3 0.578234 0.662 0.885993
3 0.578234 0.912 0.135993
3 0.578234 0.912 0.385993
3 0.578234 0.912 0.635993
3 0.578234 0.912 0.885993
3 0.828234 0.162 0.135993
3 0.828234 0.162 0.385993
3 0.828234 0.162 0.635993
3 0.828234 0.162 0.885993
3 0.828234 0.412 0.135993
3 0.828234 0.412 0.385993
3 0.828234 0.412 0.635993
3 0.828234 0.412 0.885993
3 0.828234 0.662 0.135993
3 0.828234 0.662 0.385993
3 0.828234 0.662 0.635993
3 0.828234 0.662 0.885993
3 0.828234 0.912 0.135993
3 0.828234 0.912 0.385993
3 0.828234 0.912 0.635993
3 0.828234 0.912 0.885993
4 0.162738 0.124834 0.169707
4 0.162738 0.124834 0.419707
4 0.162738 0.124834 0.669707
4 0.162738 0.124834 0.919707
4 0.162738 0.374834 0.169707
4 0.162738 0.374834 0.419707
4 0.162738 0.374834 0.669707
4 0.162738 0.374834 0.919707
4 0.162738 0.624834 0.169707
4 0.162738 0.624834 0.419707
4 0.162738 0.624834 0.669707
4 0.162738 0.624834 0.919707
4 0.162738 0.874834 0.169707
4 0.162738 0.874834 0.419707
4 0.162738 0.874834 0.669707
4 0.162738 0.874834 0.919707
4 0.412738 0.124834 0.169707
4 0.412738 0.124834 0.419707
4 0.412738 0.124834 0.669707
4 0.412738 0.124834 0.919707
4 0.412738 0.374834 0.169707
4 0.412738 0.374834 0.419707
4 0.412738 0.374834 0.669707
4 0.412738 0.374834 0.919707
4 0.412738 0.624834 0.169707
4 0.412738 0.624834 0.419707
4 0.412738 0.624834 0.669707
4 0.412738 0.624834 0.919707
4 0.412738 0.874834 0.169707
4 0.412738 0.874834 0.419707
4 0.412738 0.874834 0.669707
4 0.412738 0.874834 0.919707
4 0.662738 0.124834 0.169707
4 0.662738 0.124834 0.419707
4 0.662738 0.124834 0.669707
4 0.662738 0.124834 0.919707
4 0.662738 0.374834 0.169707
4 0.662738 0.374834 0.419707
4 0.662738 0.374834 0.669707
4 0.662738 0.374834 0.919707
4 0.662738 0.624834 0.169707
4 0.662738 0.624834 0.419707
4 0.662738 0.624834 0.669707
4 0.662738 0.624834 0.919707
4 0.662738 0.874834 0.169707
4 0.662738 0.874834 0.419707
4 0.662738 0.874834 0.669707
4 0.662738 0.874834 0.919707
4 0.912738 0.124834 0.169707
4 0.912738 0.124834 0.419707
4 0.912738 0.124834 0.669707
4 0.912738 0.124834 0.919707
4 0.912738 0.374834 0.169707
4 0.912738 0.374834 0.419707
4 0.912738 0.374834 0.669707
4 0.912738 0.374834 0.919707
4 0.912738 0.624834 0.169707
4 0.912738 0.624834 0.419707
4 0.912738 0.624834 0.669707
4 0.912738 0.624834 0.919707
4 0.912738 0.874834 0.169707
4 0.912738 0.874834 0.419707
4 0.912738 0.874834 0.669707
4 0.912738 0.874834 0.919707
/

Error log:
LMODEL = least-squares

Training data file (DFSET) : DFSET_cubic

NSTART = 1; NEND = 11244
11244 entries will be used for training.

Total Number of Parameters : 114267
Total Number of Free Parameters : 64256

[uucai]

I have obtained the 3rd force constants using random displacements.