mint install gaussian 16

参考http://www.molcalx.com.cn/gaussian-16-installation/

install 脚本是csh 改zsh报错。犯懒直接安装csh,

apt-get install csh

 

再运行脚本搞定。其实只是改可执行文件的权限而已

 

环境变量

xed ~/.profile 

#-------g16------------

export PATH=$HOME/g16:$PATH
export g16root=$HOME
export GAUSS_SCRDIR=/tmp/g16
source $g16root/g16/bsd/g16.profile

 

source ~/.profile

 

在远程机器上这样

#-----g16_env.sh Start-----
export g16root=~
export GAUSS_SCRDIR=$g16root/tmp
. $g16root/g16/bsd/g16.profile
export PATH=$PATH:$g16root/g16
# for amd eync 7452
export PGI_FASTMATH_CPU=haswell
#-----g16_env.sh End-----

 

cat g16_env.sh >> ～/.bashrc

 

 

在amd epyc 7452上 g16 A.03 报错

Error: illegal instruction, illegal opcode

rax 00000000014bd760, rbx 00007ffc6285e770, rcx 00007ffc6285e770

rdx 00007ffc6285e740, rsp 00007ffc6285e698, rbp 00007ffc6285e6a0

rsi 00007ffc6285e748, rdi 00007ffc6285e6d8, r8 0000000000000064

r9 00000000014a3d00, r10 0000000000000012, r11 0000000000000016

r12 0000000002cf5ad0, r13 00002b258ce30ea8, r14 00002b258ce1c0a0

r15 00002b258ce17f00

/lib64/libpthread.so.0(+0xf630) [0x2b24eccf7630]

/public3/home/sc55397/g16/l101.exe() [0x14bd80a]

 

http://bbs.keinsci.com/thread-1331-1-1.html

你用的高斯版本不对应于你当前的CPU架构所致

 

但是检查发现，这个U是19Q4才新出的，指令集是支持avx2的

解决方案：

 

https://community.amd.com/t5/server-gurus-discussions/problem-with-gaussian-16-qantium-chemical-program-and-epyc-7402p/td-p/65699

 

类似的问题

 

Hello. I have problems with using Gaussian 16 rev.A03 quantum chemical software on my AMD Epyc 7402P processor. I have «illegal instruction» error, when I try to execute calculation.

We note that you're running an older version of Gaussian (16 AO3 vs current 16 C.01) and that the version of Red Hat Enterprise you are testing on is RHEL 7.8.

Thank you very much i.s.ger! I have seen that site but setenv did not work. But your command exported in bashrc worked perfectly! And a03 with avx2 now works in new Epyc Rome and Ryzen 3950x processors.

final version is ( in bashrc)

export PGI_FASTMATH_CPU=haswell

Thank all of you guys question is closed.