Hello,
I tried to recompile sander.MPI in amber12 to get the ouput as in
amber11. I re-installed AmberTools12, Amber12 and apply all patches last 13
march 2013, compiled the parrallel version with intel compilers. All programs
worked fine. I tried to recompile sander.MPI with the environment variable
AMBERBUILDFLAGS set to -DVERBOSE_REMD (Amber12 manual page 133) and I got the
following errors
remd.F90(2594): error #5082: Syntax error, found CHARACTER_CONSTANT 'My Eptot_1: ' when expecting one of: ( * ) :: , <END-OF-STATEMENT> ; . % (/ + - [ : ] /) . ' ** / ...
write(6, '(a,f16.6)') 'My Eptot_1: ', myeptot
----------------------------^
remd.F90(2352): error #6404: This name does not have a type, and must have an explicit type. [MDOUT]
write(mdout, '(24("="),a,24("="))') ' H-REMD EXCHANGE CALCULATION '
------------^
remd.F90(2594): error #6404: This name does not have a type, and must have an explicit type. [WRITE]
write(6, '(a,f16.6)') 'My Eptot_1: ', myeptot
------^
remd.F90(2594): error #6355: This binary operation is invalid for this data type. ['My Eptot_1: ']
write(6, '(a,f16.6)') 'My Eptot_1: ', myeptot
----------------------------^
remd.F90(2600): error #7094: Unmatched parentheses within a character format specifier. ['(3(a,f16.6)']
write(6, '(3(a,f16.6)') 'Delta= ', delta, ' Metrop= ', metrop, &
-----------------------------^
compilation aborted for remd.F90 (code 1)
make: *** [remd.o] Error 1
I modified remd.F90 and the compilation ends correctly with sander.MPI
and sander.LES.MPI installed in $AMBERHOME/bin, and I got the ouput as in
amber11.
In case that anyone is interested in using this option in amber12, I
the patch is below.
Greetings
Guillermo Mulliert
. begin patch.remd.F90 amber12 ................................................
--- remd.F90
+++ remd.F90
.. -2349,8 +2349,8 ..
if (sanderrank == 0) then
#ifdef VERBOSE_REMD
- write(mdout, '(24("="),a,24("="))') ' H-REMD EXCHANGE CALCULATION '
- write(mdout, '(a,i10,a,i1)') 'Exch= ', mdloop, ' RREMD= ', 0
+ write(6, '(24("="),a,24("="))') ' H-REMD EXCHANGE CALCULATION '
+ write(6, '(a,i10,a,i1)') 'Exch= ', mdloop, ' RREMD= ', 0
#endif
! Gather current PE, alleptot are indexed by replica number
! Gather current temp0, alltemp0 are indexed by replica number
.. -2590,14 +2590,14 ..
#ifdef VERBOSE_REMD
write(6,'(26("="),a,26("="))') "REMD EXCHANGE CALCULATION"
write(6,'(a6,i10,a8,i1)') 'Exch= ',mdloop
- write(6,'(a,i2)') 'Replica Rep#= ',repnum, &
+ write(6,'(a,i2)') 'Replica Rep#= ',repnum
write(6, '(a,f16.6)') 'My Eptot_1: ', myeptot
write(6, '(a,f16.6)') 'My Eptot_2: ', myexeptot
write(6, '(a,f16.6)') 'Neighbor Eptot_1: ', o_eptot
write(6, '(a,f16.6)') 'Neighbor Eptot_2: ', oex_eptot
if (mod(myrepnum,2) == 0) then
- write(6, '(3(a,f16.6)') 'Delta= ', delta, ' Metrop= ', metrop, &
+ write(6, '(3(a,f16.6))') 'Delta= ', delta, ' Metrop= ', metrop, &
' Random #= ', straw
else
write(6, '(a)') 'Not controlling exchange.'
. end patch.remd.F90 amber12 ..................................................
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Received on Fri Mar 22 2013 - 00:30:03 PDT
