Re: [ESPResSo-users] update: Error Loading Checkpoints

[Evyatar Arad]

Hi Axel, thanks for replying :)

I tried editing main.tcl by switching these lines:

“

    blockfile channel write variable {varname1 varname2 ...}

    blockfile $out write start "variable"

    puts $out "time [setmd time]"

    blockfile $out write end

    blockfile $out write start "variable"

    #puts $out "box_l $box_l"

    blockfile $out write end

    blockfile $out write start "variable"

    puts $out "npt_p_diff [setmd npt_p_diff]"

    blockfile $out write end

“

with this one

    blockfile $out write variable {time npt_p_diff}

I assume that wasn’t what you intended as it produced the following error while running:

::mbtools::utils >  reading Checkpoint ./simplebilayer//checkpoint.latest.gz

background_errors 0 {013 box_l in direction 0 is too small} {013 box_l in direction 1 is too small} {013 box_l in direction 2 is too small} {002 interaction range 1.5 in direction 0 is larger than the local box size 1} {002 interaction range 1.5 in direction 1 is larger than the local box size 1} {002 interaction range 1.5 in direction 2 is larger than the local box size 1} {001 number of cells 1 is smaller than minimum 8 (interaction range too large or min_num_cells too large)} 

    while executing

"inter 0 FENE 30.0 1.5 0.0"

    ("eval" body line 1)

    invoked from within

"eval "inter $d" "

    (procedure "blockfile" line 3)

    invoked from within

"blockfile $in read auto"

    (procedure "::mbtools::utils::readcheckpoint" line 11)

    invoked from within

"::mbtools::utils::readcheckpoint $outputdir "

    invoked from within

"set checkpointexists [ ::mbtools::utils::readcheckpoint $outputdir ]"

    (file "./scripts/main.tcl" line 103)

All the best,

Evy

On Jul 16, 2015, at 11:21 PM, Axel Arnold <address@hidden> wrote:

Hi!

That’s an interesting bug. The blockfile commands don’t understand the {variable <var> <val>} syntax since 2006, as it was deprecated since about 2004.

Nevertheless, the mbtools were updated 2014 to use this syntax (packages/mbtools/examples/scripts/main.tcl for example). To work, you need to replace the "blockfile write start…” code with a simple blockfile write variable {time box_l} etc.

Best,

Axel

Am 16.07.2015 um 13:11 schrieb Evyatar Arad <address@hidden>:

Hello again everyone.

In the past couple of days i’ve been trying to load post-warmup checkpoints for later use (with a different dt, for instance)
I’ve noticed the first post warmup checkpoint is named simplebilayer0000.gz. Changing it’s name to checkpoint.latest.gz and placing it in the sim folder along with simplebilayer.top (which espresso also requires) yields the following error:

::mbtools::utils >  reading Checkpoint ./simplebilayer//checkpoint.latest.gz
blockfile_read_auto_variable: setmd 0.0  reported: unknown md variable "0.0"
   while executing
"error "blockfile_read_auto_variable: setmd $vname $data reported: $error""
   (procedure "blockfile" line 22)
   invoked from within
"blockfile $in read auto"
   (procedure "::mbtools::utils::readcheckpoint" line 11)
   invoked from within
"::mbtools::utils::readcheckpoint $outputdir "
   invoked from within
"set checkpointexists [ ::mbtools::utils::readcheckpoint $outputdir ]"
   (file "./scripts/main.tcl" line 103)


While the automatically-generated checkpoint file starts with:
{variable time 0.0
}

Any idea as to what might cause this? I’m going nowhere fast unless saving is saved ;)

Thanks in advance and have a great weekend,
Evy.

--------------------------------------------

Axel Arnold
Richard-Wagner-Ring 16
76437 Rastatt, Germany
Email: address@hidden
Phone: +49 173 870 6659