Parallel build validation of Tcl-Chemshell

Anagh · 4 May 2023 13:41

I have followed the steps described in the manual to built up tcl version of Chemshell. To validate the parallel builds, I ran the following command:

chemsh -p 4 validate_buildbot.chm

I got an following output describing the status:

val: F U fragment P fragment P zmatrix U zmatrix P zmatrix P zmatrix P field U field U field P field U field U matrix P dl_poly P dl_poly P dl_poly P dl_poly P dl_poly F gulp P amber P amber P amber M gamess M gamess M gamess M gamess P pointcharge P pointcharge P pointcharge M pointcharge F charmm F charmm P hdlcopt P hdlcopt P hdlcopt P hdlcopt P hdlcopt P hdlcopt M hdlcopt P hdlcopt P hdlcopt P dl-find P dl-find P dl-find P dl-find P dl-find P dl-find P dl-find P newopt P newopt P newopt P newopt P newopt P newopt P newopt P dynamics P dynamics P dynamics P dynamics U dynamics P restraints P restraints P force P force F irc F irc P surface P surface M hybrid M hybrid M hybrid M hybrid M hybrid M hybrid M hybrid M hybrid M hybrid M hybrid M hybrid P hybrid P hybrid P hybrid P hybrid F hybrid F hybrid F hybrid hybrid sodalite_subtractive_dl_poly_mndo.chm 0.0 1
charges.chm 0.1
lsqfit.chm 0.3 OK
gradcheck.chm 0.2 0
z_recalc.chm 0.0
z_substitute.chm 0.0 0
z_var.chm 0.0 OK
create_grid.chm 0.0 0
field_limits.chm 0.0
field_ops.chm 0.0
irregular.chm 0.1 0
subtract.chm 0.3
test.chm 0.1
pph3.chm 0.2 OK
water_atom_cutoff.chm 0.0 OK
water_group_cutoff.chm 0.0 OK
water_ewald.chm 0.0 OK
water_spme.chm 0.0 OK
mgo.chm 0.0 invalid command name “W_gulp_input”
adenine.chm 0.2 OK
ethane.chm 0.0 OK
vanco.chm 0.6 OK
hf.chm 0.0 Unsupported test: Requires GAMESS-UK (e.g. rungamess in the path)
basisspec.chm 0.0 Unsupported test: Requires GAMESS-UK (e.g. rungamess in the path)
dispersion_energy.chm 0.0 Unsupported test: Requires GAMESS-UK (e.g. rungamess in the path)
dispersion_gradient.chm 0.0 Unsupported test: Requires GAMESS-UK (e.g. rungamess in the path)
pointcharge.chm 0.1 OK
pointcharge_file.chm 0.0 OK
pointcharge_frag.chm 0.0 OK
esp_from_gamess.chm 0.0 Unsupported test: Requires GAMESS-UK (e.g. rungamess in the path)
energy.chm 0.0 error flushing “file11”: broken pipe
select.chm 0.0 error flushing “file13”: broken pipe
hdlcopt_min.chm 0.4 OK
hdlcopt_ts.chm 0.7 OK
hdlcopt_constraints.chm 2.5 OK
hdlcopt_residues.chm 0.2 OK
hdlcopt_fixed.chm 0.4 OK
input_hessian.chm 1.6 OK
water_dimer_microiterative.chm 0.0 Unsupported test: Requires GAMESS-UK (e.g. rungamess in the path)
ts_cart.chm 5.3 OK
torsion_test.chm 1.3 OK
minimum_LBFGS_cartesians.chm 1.1 OK
minimum_LBFGS_DLC.chm 2.0 OK
minimum_LBFGS_MWcartesians.chm 1.1 OK
minimum_DLC_constraints.chm 1.7 OK
TS_P-RFO_Cartesians.chm 3.0 OK
TS_dimer_Cartesians.chm 4.7 OK
TS_NEB_Cartesians_rhf.chm 3.4 OK
bfgs.chm 0.5 OK
custom.chm 0.1 OK
descent.chm 1.0 OK
quadratic.chm 0.0 OK
rosenbrock.chm 0.3 OK
rosenbrock_custom.chm 0.0 OK
zeolite_cluster.chm 0.9 OK
water_auto_shake_nve.chm 0.5 OK
water_shake_nve.chm 0.4 OK
water_shake_nvt.chm 0.4 OK
water_shake_npt.chm 0.4 OK
2d_dynamics.chm 3.1
all.chm 0.1 OK
all_gradient.chm 0.2 OK
n2.chm 0.7 0
saddle.chm 1.0 OK
hcn_newopt.chm 2.0 Failed: wrong number of points in backwards path
hcn_opt.chm 4.3 Failed: wrong number of points in backwards path
h2o_rigid.chm 0.3 OK
h2o_relax.chm 0.7 OK
h2o_dimer_mech.chm 0.0 Unsupported test: Requires GAMESS-UK (e.g. rungamess in the path)
h2o_dimer_elec.chm 0.0 Unsupported test: Requires GAMESS-UK (e.g. rungamess in the path)
h2o_dimer_hybrid_setup.chm 0.0 Unsupported test: Requires GAMESS-UK (e.g. rungamess in the path)
ethanol_aca.chm 0.0 Unsupported test: Requires full MNDO (not core version)
shells.chm 0.0 Unsupported test: Requires GAMESS-UK (e.g. rungamess in the path)
tim_shift_energy.chm 0.0 Unsupported test: Requires full MNDO (not core version)
tim_l1_energy.chm 0.0 Unsupported test: Requires full MNDO (not core version)
tim_l2_energy.chm 0.0 Unsupported test: Requires full MNDO (not core version)
tim_aca_energy.chm 0.0 Unsupported test: Requires full MNDO (not core version)
water_electrostatic_qmmm_dyn_spme.chm 0.0 Unsupported test: Requires full MNDO (not core version)
water_electrostatic_qmmm_dyn_ewald.chm 0.0 Unsupported test: Requires full MNDO (not core version)
water_mechanical_qmmm_dyn_spme.chm 1.9 OK
water_subtractive_qmmm_dyn.chm 2.0 OK
h2o_dimer_subtractive_mm_mm.chm 0.5 OK
h2o_dimer_subtractive_mm_mndo.chm 1.2 OK
sodalite_subtractive_gulp_mndo_expl_typed.chm 0.4
sodalite_subtractive_gulp_mndo_auto_typed.chm 0.0
sodalite_subtractive_dl_poly_mndo.chm 0.0

As you can see, some of the tests returns as F. Before this step, the serial build validation didn’t return any test as F.

Hence, has Chemshell been successfully built in my machine to run parallel across multicores.?

Thanks

tomkeal · 25 May 2023 09:37

Hi Anagh,

It’s difficult to say without knowing why these tests have failed. Have you looked into the outputs of the failed tests to check for errors?

Best wishes,

Tom

Anagh · 30 May 2023 05:41

Hi Tom,
Thanks for the response. The test results that show F message doesn’t produce any output.

Is it okay anyway to start our calculations (geometry optimization, transition state scan) using Chemshell?

tomkeal · 2 June 2023 09:46

Hi Anagh,

It would obviously be better if they all pass, but as the calculations you intend to run don’t appear to overlap with the tests that are producing no output, you should be OK.

Best wishes,

Tom