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【求助】高斯运行求助
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我在Fedora 12 x86_64 上面装了64位的Gaussian 03, 试了运行一下tests里面的test000.com ,但是没算完就退出了，不知道是不是硬件问题，还望各位大侠能指点指点～ 机器是四核的，内存是4G processor : 0 vendor_id : AuthenticAMD cpu family : 16 model : 5 model name : AMD Athlon(tm) II X4 620 Processor stepping : 2 cpu MHz : 800.000 cache size : 512 KB |
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2楼2010-03-18 00:04:46
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没有错误提示，输出文件到这里： --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.960000 3 1 0 0.905097 0.000000 -0.320000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.960000 0.000000 3 H 0.960000 1.567673 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.110851 2 1 0 0.000000 0.783837 -0.443405 3 1 0 0.000000 -0.783837 -0.443405 --------------------------------------------------------------------- Rotational constants (GHZ): 919.0227235 408.0852058 282.5991534 Standard basis: STO-3G (5D, 7F) There are 4 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1571759050 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. |
3楼2010-03-18 00:14:23
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yjcmwgk(金币+2):鼓励自己研究问题，呵呵 2010-03-18 20:33
yjcmwgk(金币+2):鼓励自己研究问题，呵呵 2010-03-18 20:33
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自己找到解决办法了-_-||用Fedora的各位同学可以参考参考 Old 11-17-2006, 07:55 AM #13 fedorie LQ Newbie Registered: Nov 2006 Posts: 1 Thanked: 0 Hi, Don't know if you guys are still having these problems, but the official answer of Gaussian is, that they do not support FC, although their suggested solution: echo 0 > /proc/sys/kernel/randomize_va_space works (normally it reads 1). If you don't want to this everytime you reboot, you can add this line to /etc/rc.local G03 works fine with that solution on both FC4 & FC5 (don't know about FC6 yet though) Hope this helps, Fedor http://www.linuxquestions.org/qu ... dora-core-5-455395/ |
4楼2010-03-18 17:03:50