stdout not always returned when terachem fails

coltonbh commented 1 year ago

With Jan when submitting a calculation using the basis 3-21 (which doesn't exist in TeraChem, it only has 3-21g) the calculations fails because it can't open the 3-21 basis. The stdout is not correctly returned to the end user.

[root@xs7-0003-terachem-10 scratch]# cat server_2023-02-01-01.20.32/job_110/tc.out 
Jobname: geom
Scratch directory: server_2023-02-01-01.20.32/job_110/scr
Random number seed: 1180245433

XYZ coordinates server_2023-02-01-01.20.32/job_110/geom.xyz
Molden File Output: server_2023-02-01-01.20.32/job_110/scr/geom.molden
Using basis set: 3-21
dmrgstart not found
Spin multiplicity: 1
DIIS will use up to 10 vectors.
Condition number limit for the DIIS overlap matrix is            0
WF convergence threshold: 3.00e-05
Using DIIS algorithm to converge WF
Maximum number of SCF iterations: 100
Incremental fock with rebuild every 8 iterations
Will switch to conventional Fock if diffuse functions are detected
X-matrix tolerance: 1.00e-04
PRECISION: DYNAMIC
TeraChem will select linear algebra engine
DFT Functional requested: b3lyp1
Method: B3LYP 
  Hartree-Fock exact exchange:          0.20 
  Slater exchange functional:           0.80 
  Becke 1988 exchange functional:       0.72 
  Lee-Yang-Parr correlation functional: 0.81 
  VWN(I) correlation functional:        0.19 
Wavefunction: UNRESTRICTED
DFT grid type: 1
Using dynamic DFT grids.
Initial guess generated from superposition of atomic densities generated with HF,
using spherically symmetric atomic densities and averaged alpha and beta spin densities.

********************************************
***** SINGLE POINT ENERGY CALCULATIONS *****
********************************************
Starting TensorBox...
TeraChem will select linear algebra engine
Using cuSolver for matrix diagonalization
Unable to open file /terachem/basis/3-21
DIE called at line number 185 in file terachem/basis.cpp

 Job terminated: Wed Feb  1 19:42:56 2023

coltonbh commented 1 year ago

This is due to https://github.com/mtzgroup/terachem/issues/138 and I hacked a semi-solution for non first jobs from a server here: https://github.com/mtzgroup/tcpb-client/pull/35

coltonbh commented 1 year ago

This is really a TeraChem Server bug. Fixable with bugfix there and then an update to tcpb-client

mtzgroup / chemcloud-client

stdout not always returned when terachem fails #42