CHARMM Development Project Forums User Discussion & Questions Installation and Testing charmm35 on ibmaix

Hi,

I am try to compile charmm35 on ibmaix machine with the command..

./install.com ibmaix xxlarge 64

and get the following error..

Quote:

---

xlc_r -q64 -qintsize=8 -qlonglong -Dnographics -Dnographics -Dibmrs -Di8 -c /user/baloo/charmm35b1/source/machdep/cstuff.c
1506-173 (W) Option intsize=8 is not valid. Enter xlc for list of valid options.
1506-396 (W) Option -qlonglong is incompatible with option -qlanglvl=extc99 and is ignored.
"/user/baloo/charmm35b1/source/machdep/cstuff.c", line 418.43: 1506-277 (S) Syntax error: possible missing ')' or ','?
"/user/baloo/charmm35b1/source/machdep/cstuff.c", line 418.43: 1506-045 (S) Undeclared identifier __clock_t.
"/user/baloo/charmm35b1/source/machdep/cstuff.c", line 419.43: 1506-277 (S) Syntax error: possible missing ')' or ','?
"/user/baloo/charmm35b1/source/machdep/cstuff.c", line 1650.9: 1506-449 (W) Missing return expression.
make: 1254-004 The error code from the last command is 1.


Stop.

---

On close look of cstuff.c file, I have noticed that

segment 1

Quote:

---

/*
#if defined(CLOCKS_PER_SEC) * fix for glibc-2.4 *
#define CLK_TCK CLOCKS_PER_SEC
#endif
*/

---

segment 2

Quote:

---

#if !defined(CLK_TCK) /* fix for glibc-2.4 */
extern long int __sysconf (int);
# define CLK_TCK ((__clock_t) __sysconf (2)) /* 2 is _SC_CLK_TCK */
#endif

---

looking at the same file in charmm34 installation directory , I have noticed that segment1 was not commented out and segment2 did not exist. Is this causing problem in charmm35 compilation.

Best
-Baloo

You can define CLK_TCK to 100 by doing this:

xlc_r -q64 -qintsize=8 -qlonglong -DCLK_TCK=100 -Dnographics -Dnographics -Dibmrs -Di8 .....

IBMsupport

There's a proper fix for this posted in the forums.

I should add that there is not now and never has been a 'nographics' define used anywhere in any of the CHARMM code. Some confused person who apparently had never compiled or used the graphics code added this nonsense "-Dnographics" flag some time ago and it has persisted for years. Fortunately, it is harmless, but should probably be removed altogether from all Makefiles in the interests of reducing further confusion.

Thanks, but I am not sure where should I put this line of code.

Quote:

---

You can define CLK_TCK to 100 by doing this:

xlc_r -q64 -qintsize=8 -qlonglong -DCLK_TCK=100 -Dnographics -Dnographics -Dibmrs -Di8 .....

---

Please guide.

best

The compiler options are defined in the appropriate Makefile_<MACH> in build/UNX, where <MACH> is the machine type, possibly ibmaix64

I recommend making a backup copy of the distributed file before making your changes.

To IBMsupport and rmv,

Thanks, I compiled it successfully the way you suggested.

Best
Baloo