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REPDSTR in c43a2
#36967 05/15/18 01:49 AM
Joined: Nov 2011
Posts: 79
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Joined: Nov 2011
Posts: 79
Hi!

I tried to run temperature replica exchange using c43a2 but the REPDSTR did not work as expected.

Here is the input.

%------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

(Read top&par)

(Read psf&crd)

(Set up PBC)

!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! Replica Exchange !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!

! Temperature replica exchange
! ----------------------------------
repd exch nrep 4 freq @freq UNIT 17 -
temp 295 temp 300 temp 305 temp 310
open write unit 17 card name @{name}_trex.log
open write unit 1 card name @{name}_trex.out
outu 1
stream trex.cmd ! input for each replica (trex.cmd_0 ... trex.cmd_NREP-1)

stop

%------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

Here is what a stream file looks like.

%------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

* T-REX: Replica stream REP
*

! Set variables
! ---------------
set temp = REPTEMP ! REP & REPTEMP replaced by external call of "sed"

! Production run
! -----------------
open unit 12 write card name @{name}_temp@temp.rst
open unit 13 write unform name @{name}_temp@temp.dcd
open unit 14 write form name @{name}_temp@temp.ene

dyna cpt leap start -
nstep @ntotp timestp @lstep -
iunread -1 iunwri 12 iuncrd 13 kunit 14 iunvel -1 -
nprint @freq iprfrq @freq ntrfrq @freq -
nsavc @freq nsavv 0 isvfrq @freq -
iasors 1 iasvel 1 iscvel 0 ichecw 0 -
firstt @temp finalt @temp tstruc @temp -
twindl 0.0 twindh 0.0 -
echeck 20.0 -
pcons pmass @pmass pref 1 pgamma 0.0 tbath @temp -
hoover reft @temp tmass @tmass -
elec atom cdie vdw vatom vswitch -
ctonnb @ctonnb ctofnb @ctofnb cutnb @cutnb cutim @cutim -
ewald pmew fftx @fftx ffty @ffty fftz @fftz kappa 0.34 spline order 6 -
inbfrq -1 imgfrq -1

stop

%------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

Everything worked until "stream trex.cmd", below is the output.

%------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

CHARMM> stream trex.cmd ! input for each replica (trex.cmd_0 ... trex.cmd_4-1)
VOPEN> Attempting to open::trex.cmd::
OPNLGU> Unit 99 cannot be opened as TREX.CMD

***** LEVEL 0 WARNING FROM *****
***** "OPEN" not possible.
*******************************************************
BOMLEV ( 0) IS REACHED - TERMINATING. WRNLEV IS 5

%------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

Based on my experience of c42b1 and older, CHARMM should read trex.cmd_0, trex.cmd_1, ... but it tried to read trex.cmd which does not exist. I'm not sure if I hit a bug in c43a2.

Here is how I compiled c43a2, which is the same as what I did for older versions.

%------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
./install.com gnu xxlarge M mpif90 +CMPI +REPDSTR +ASYNC_PME +GENCOMM
%------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

Could anyone give me some suggestion what might be the problem or what I should do? Thanks in advance.

All the best

Last edited by shane yue; 05/15/18 02:31 PM.

Zhi (Shane) Yue
Department of Chemistry
University of Chicago
Re: REPDSTR in c43a2
shane yue #36969 05/15/18 02:40 PM
Joined: Nov 2011
Posts: 79
Forum Member
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Forum Member
Joined: Nov 2011
Posts: 79
Thanks to Dr. Jing Huang, I solved the problem by revising the source/ltm/repdstr_ltm.src line 29 to "logical :: qrepioset,qrepdnames = .true.".

Last edited by shane yue; 05/15/18 02:41 PM.

Zhi (Shane) Yue
Department of Chemistry
University of Chicago

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