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Ghemical: Molecular modelling - Message forums
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Hi!
I've downloaded ghemical 0.80 and i've compiled it on my Intel Celeron Mendoccino(@450Mhz) machine running Mandrake Linux 8.0.The program looks and works quite fine execpt for one problem::after i play a little with the molecule and do some rendering and ESP-surface I get A LOT of hard drive activity.It consumes all the system's resourses (I can't do nothing even open another aplication or sometimes move the mouse).This take place for about 20 mins, and then it stops.During this 20 min period.I can't do nothing except restarting the computer manually...
Please help me!Thanks!
P.Splease answer me if you can by sending a mail to this adress:_mad_@metacrawler.com
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Hi,
I downloaded ghemical-0.80.tgz to my RH 7.1 box together with
the packages listed in INSTALL instructions. The compilation
ran nicely up to linker
g++ -o /home/nick/tars/ghemical-0.80/bin/ghemical ...
where I got a long list of undefined reference from
miniMOPAC/ package. These are
/* Builtin functions */
integer i_indx(), s_wsfe(), do_fio(), e_wsfe();
I wonder what are these builtin functions and which
library I am missing now.
If you have any suggestion, please let me know.
Thanks in advance, Nikolai
(e-mail: nikolai.tkachenko@tut.fi)
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Hi,
are you sure that you have the f2c (fortran to c translating utility) installed; that's an rpm package at powertools CD of RedHat 7.1.
In linking you need a libg2c library that is included to the f2c package; you can check it's presence also this way:
$ locate libg2c
/usr/lib/gcc-lib/i386-redhat-linux/2.96/libg2c.a
Tommi
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Hi,
are you sure that you have the f2c (fortran to c translating utility) installed; that's an rpm package at powertools CD of RedHat 7.1.
In linking you need a libg2c library that is included to the f2c package; you can check it's presence also this way:
$ locate libg2c
/usr/lib/gcc-lib/i386-redhat-linux/2.96/libg2c.a
Tommi
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Thanks for help Tommi!
The libg2c.a library was missing Makefile
(actually in Makefile.in). Now it is compiled.
Ghemical works fine and looks great!
So far I have one another question:
is there any docs about using the program
for molecular mechanisc and quantum mechanics
computations?
Thank you once again, Nikolai
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Hi,
there are some documentation in the User's Manual, and you can find it from the Help/Help of main menu, or from directory bin/user-docs at the source tree.
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Hi!
I've downloaded ghemical 0.80 and i've compiled it on my Intel Celeron Mendoccino(@450Mhz) machine running Mandrake Linux 8.0.The program looks and works quite fine execpt for one problem::after i play a little with the molecule and do some rendering and ESP-surface I get A LOT of hard drive activity.It consumes all the system's resourses (I can't do nothing even open another aplication or sometimes move the mouse).This take place for about 20 mins, and then it stops.During this 20 min period.I can't do nothing except restarting the computer manually...
Please help me!Thanks!
P.Splease answer me if you can by sending a mail to this adress:_mad_@metacrawler.com
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I'd certainly check the most recent (0.81) release, which fixes a variety of memory leaks. If the memory consumption causes VM to kick in, this would certainly explain your problems.
-Geoff
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