Share 
Follow 
AboutDownloadsForumsWikiSource CodeIssuesNews
Date:
2009-04-14 17:03
Priority:
2
State:
Closed
Submitted by:
Christopher Bruns (cmbruns)
Assigned to:
Nobody (None)
Summary:
Save the full contents of the log window and vmd console to files in the simulation directory

Detailed description
So the user can peruse them after the program has quit.

Consider also using a similar file back up mechanism to what gromacs uses.

Add A Comment: Notepad

Message  ↓
Date: 2009-09-17 15:02
Sender: Christopher Bruns

I am closing this because the Mac-incomplete-log issue is also recorded in open bug #859, which is more specific because it refers only to the one remaining problem.

Date: 2009-05-02 00:57
Sender: Jeanette Schmidt

I re-opened -- just to have this recorded -- but the remaining issue is priority 2 (or maybe even 1) rather than 5.

In Zephyr7.3 on the mac not the entire log is saved to the file zephyr.log. A few lines at the end are missing.

Below an example of log versus Zephyr.log:

zephyr.log file (pasted everything starting with last line
Step = , Time = (line))

============================
GMX: Step = 47792 , Time = 95.584 ps
GMX:
GMX: Writing final coordinates.
GMX:
GMX: NODE (s) Real (s) (%)
GMX: Time: 21.000 21.000 100.0
GMX: (Mnbf/s) (MFlops) (ns/day) (hour/ns)
GMX: Performance: 0.000 0.000 411.429 0.058
GMX:
GMX: gcq#27: "Torture You.... Yeah, That's a Good Idea, I Like That." (Pulp Fiction)
GMX:
GMX: Closing socket connection to VMD...
ZEPHYR/GMX:
Program mdrun completed.
==========================================


Corresponding Log Window (starting from same point)
==========================================
Step = 47792 , Time = 95.584 ps

Writing final coordinates.

NODE (s) Real (s) (%)
Time: 21.000 21.000 100.0
(Mnbf/s) (MFlops) (ns/day) (hour/ns)
Performance: 0.000 0.000 411.429 0.058

gcq#27: "Torture You.... Yeah, That's a Good Idea, I Like That." (Pulp Fiction)

Closing socket connection to VMD...

Program mdrun completed.

Step Time Lambda
50000 100.00001 0.00000

Writing checkpoint, step 50000 at Fri May 1 17:37:39 2009

<====== ############### ==>
<==== A V E R A G E S ====>
<== ############### ======>

Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En.
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
Total Energy Temperature Pressure (bar)
0.00000e+00 0.00000e+00 0.00000e+00

Total Virial (kJ/mol)
0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00

Pressure (bar)
0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00

Total Dipole (Debye)
0.00000e+00 0.00000e+00 0.00000e+00

<====== ############################### ==>
<==== R M S - F L U C T U A T I O N S ====>
<== ############################### ======>

Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En.
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
Total Energy Temperature Pressure (bar)
0.00000e+00 0.00000e+00 0.00000e+00

Total Virial (kJ/mol)
0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00

Pressure (bar)
0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00

Total Dipole (Debye)
0.00000e+00 0.00000e+00 0.00000e+00


M E G A - F L O P S A C C O U N T I N G

RF=Reaction-Field FE=Free Energy SCFE=Soft-Core/Free Energy
T=Tabulated W3=SPC/TIP3p W4=TIP4p (single or pairs)
NF=No Forces

Computing: M-Number M-Flops % Flops
-----------------------------------------------------------------------
Calc-Ekin 0.000032 0.001 19.2
Shake 0.000101 0.003 67.2
Constraint-V 0.000034 0.000 6.0
Shake-Init 0.000034 0.000 7.5
-----------------------------------------------------------------------
Total 0.005 100.0
-----------------------------------------------------------------------


R E A L C Y C L E A N D T I M E A C C O U N T I N G

Computing: Nodes Number G-Cycles Seconds %
-----------------------------------------------------------------------
Write traj. 1 1000 0.038 0.0 0.1
Rest 1 45.542 21.0 99.9
-----------------------------------------------------------------------
Total 1 45.580 21.0 100.0
-----------------------------------------------------------------------

NODE (s) Real (s) (%)
Time: 21.000 21.000 100.0
(Mnbf/s) (MFlops) (ns/day) (hour/ns)
Performance: 0.000 0.000 411.429 0.058
Finished mdrun on node 0 Fri May 1 17:37:39 2009
==========================================

Date: 2009-04-27 20:47
Sender: Christopher Bruns

fixed in revisions 165 and 172

Date: 2009-04-20 21:26
Sender: Christopher Bruns

Finished in svn revision 172

Date: 2009-04-18 01:55
Sender: Jeanette Schmidt

This feature is already priority 5 -- on the mac one cannot even copy the log window as there is no way of selecting the writing in the box -- so even more important

Field Old Value Date By
status_idOpen2009-09-17 15:02cmbruns
close_date2009-09-17 15:022009-09-17 15:02cmbruns
status_idClosed2009-05-02 00:57jeanette
priority52009-05-02 00:57jeanette
close_date2009-04-27 20:472009-04-27 20:47cmbruns
status_idOpen2009-04-20 21:26cmbruns
close_date2009-04-20 21:262009-04-20 21:26cmbruns
priority32009-04-15 17:40jeanette
Feedback