dalton安装 - 量子化学 - 计算化学公社

来自 : bbs.keinsci.com/thread-918-1.. 发布时间：2021-03-24

2015版的dalton 已经编译并安装好了，测试通过。还需要修改哪修变量吗？自己在.bashrc中加上了路径，
export DALTON_TMPDIR=/home/d/scratch
export PATH=/usr/local/dalton:$PATH
倒是可以算了，但显示
mpirun noticed that process rank 3 with PID 9122 on node 3700k-hs exited on signal 8 (Floating point exception).
--------------------------------------------------------------------------
Error in mpirun -np 4 /usr/local/dalton/dalton.x, exit code 136
Backup: renaming /home/yy/1.tar.gz to /home/yy/1.tar.gz.0
1.tar.gz has been copied to /home/yy
Backup: renaming /home/yy/1.out to /home/yy/1.out.0
----------------------------------------------------------
WARNING for ERROR(Dalton program stopped with exit code 136)
- THEREFORE scratch directory /tmp/DALTON_scratch_yyy/1_9091 is not deleted
by this script so you may restart the calculation, if possible
( /tmp/DALTON_scratch_yyy/1_9091 may be deleted by your queueing system )
- REMEMBER to delete /tmp/DALTON_scratch_yyy/1_9091 yourself !!!
Output from \'grep -n ERROR\' :
377:-- ERROR (GPOPEN) UPON TRYING TO OPEN FILE ON UNIT 12
379:-- IOSTAT ERROR CODE RETURNED 17
397:--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
401: Reason: ERROR (GPOPEN) UPON OPENING A FILE

2015年4月4日2015版的dalton 已经编译并安装好了,测试通过。还需要修改哪修变量吗?自己在.bashrc中加上了路径, export DALTON_TMPDIR=/home/d/scratch...dalton安装计算化学公社dalton安装