I am trying to use Psi4 to do some optimization but I am running into errors with no helpful information to debug. I installed Psi4 through Conda (version 1.4a2.dev138+aa2bb28, py36hbc5f0ab_0 from psi4/label/dev). Files are listed below
Input file:
molecule {
-1 1
N 1.105000 0.080000 -0.002000
O 0.484000 -0.993000 -0.081000
O 0.484000 1.153000 0.078000
O 2.347000 0.080000 -0.002000
}
set {
g_convergence GAU_LOOSE
geom_maxiter 5
}
memory 700MB
set_num_threads(1)
psi4_io.set_default_path("/scratch365/mquevill/psi4_scrdir")
for _ in range(1):
try:
optimize('wb97x-d/6-31G*')
break
except OptimizationConvergenceError:
try:
set opt_coordinates cartesian
optimize('wb97x-d/6-31G*')
break
except OptimizationConvergenceError:
pass
clean()
Command and error:
$ psi4 no3-opt_psi4.dat no3-opt.log
Performing finite difference calculations
13 displacements needed ... 1 2 3 4 5 6 7 8 9 10 11 12 13
forrtl: error (76): Abort trap signal
Image PC Routine Line Source
libgdma.so 00007F56AB33710F for__signal_handl Unknown Unknown
libpthread-2.17.s 00007F56B6B18630 Unknown Unknown Unknown
libc-2.17.so 00007F56B6771387 gsignal Unknown Unknown
libc-2.17.so 00007F56B6772A78 abort Unknown Unknown
core.cpython-36m- 00007F56AD8670D7 Unknown Unknown Unknown
core.cpython-36m- 00007F56ABEF49CD Unknown Unknown Unknown
core.cpython-36m- 00007F56ABF138A1 Unknown Unknown Unknown
core.cpython-36m- 00007F56ABF31EDD Unknown Unknown Unknown
python3.6 000055917B836E24 _PyCFunction_Fast Unknown Unknown
python3.6 000055917B8C564C Unknown Unknown Unknown
python3.6 000055917B8E818A _PyEval_EvalFrame Unknown Unknown
python3.6 000055917B893256 Unknown Unknown Unknown
python3.6 000055917B894231 Unknown Unknown Unknown
python3.6 000055917B8C5725 Unknown Unknown Unknown
python3.6 000055917B8E818A _PyEval_EvalFrame Unknown Unknown
python3.6 000055917B8984F9 PyEval_EvalCodeEx Unknown Unknown
python3.6 000055917B89929C PyEval_EvalCode Unknown Unknown
python3.6 000055917B93A8B4 Unknown Unknown Unknown
python3.6 000055917B93A94D PyRun_StringFlags Unknown Unknown
python3.6 000055917B8E5B7E Unknown Unknown Unknown
python3.6 000055917B836D61 _PyCFunction_Fast Unknown Unknown
python3.6 000055917B8C564C Unknown Unknown Unknown
python3.6 000055917B8E818A _PyEval_EvalFrame Unknown Unknown
python3.6 000055917B8984F9 PyEval_EvalCodeEx Unknown Unknown
python3.6 000055917B89929C PyEval_EvalCode Unknown Unknown
python3.6 000055917B93A8B4 Unknown Unknown Unknown
python3.6 000055917B93ACB1 PyRun_FileExFlags Unknown Unknown
python3.6 000055917B93AEB3 PyRun_SimpleFileE Unknown Unknown
python3.6 000055917B93EA06 Py_Main Unknown Unknown
python3.6 000055917B80818E main Unknown Unknown
libc-2.17.so 00007F56B675D555 __libc_start_main Unknown Unknown
python3.6 000055917B8EEC82 Unknown Unknown Unknown
Output file (truncated):
...
Previous optimization step data not found. Starting new optimization.
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.347532 1.242260
R(1,3) = 2.347653 1.242324
R(1,4) = 2.347040 1.242000
B(2,1,3) = 2.094667 120.015552
B(2,1,4) = 2.094274 119.993065
B(3,1,4) = 2.094244 119.991362
Current energy : -280.2487067777
Generating empirical Hessian (Schlegel '84) for each fragment.
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.
Determining step-restricting scale parameter for RS-RFO.
Maximum step size allowed 0.50000
Iter |step| alpha rfo_root
------------------------------------------------
0 0.66575 1.00000 1
1 0.54726 1.80933 1
2 0.50579 2.25324 1
3 0.50011 2.32363 1
4 0.50000 2.32497 1
------------------------------------------------
Norm of target step-size 0.50000
Projected energy change by RFO approximation: -0.1112436336
Back-transformation to cartesian coordinates...
Could not converge backtransformation.
Using first guess instead.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
---------------------------------------------------------------------------
Coordinate Previous Force Change New
---------- -------- ------ ------ ------
1 R(1,2) = 1.242260 0.155155 385.014962 386.257222
2 R(1,3) = 1.242324 0.154889 385.008267 386.250591
3 R(1,4) = 1.242000 0.157965 385.011927 386.253927
4 B(2,1,3) = 120.015552 0.013136 -119.667709 0.347843
5 B(2,1,4) = 119.993065 0.013156 -119.645236 0.347829
6 B(3,1,4) = 119.991362 0.013156 -119.643524 0.347838