WeiNote

yyrcd

web

TA

FEB

18

FEB

10

JAN

16

JAN

10

Huge Wrong interpretation: MO是由AO线性组合来的 而不是对AO进行correction,无脑sort就能相互匹配的

JAN

09

ANI_D Trial

  • [NO] distance decay before go into network
  • [NO] squared decay of network ouptut
  • [NO] 1 / R decay of network ouptut
  • [NO] 1/2 (abT + baT)

2019

DEC

24

psi4 basis set : 6-31g*

mol atoms num_e set_momery trd tmp_size ram runtime
1 34 104 1G 1 6G 1G 130s
1 34 104 7G 1 6G 6G 136s
1 34 104 10G 1 13M 6G 61s
1 34 104 10G 2 13M 6G 45s
1 34 104 10G 3 13M 6G 40s
2 63 212 10G 1 108G 10G >1h
2 63 212 130G 1 108G 190G* >1h
3 30 70 10G 1 13M - 17.1s
3 20 70 10G 3 13M - 10.4s

mol: 1: C10H21N1O2 2: C21H35N5O2 3: C10H10

* including cache total: 191.328, used: 120.756 , free: 0.748, shared:0,010, buff/cache: 69.822, available: 61.026

DEC

18

Gaussian

export g09root="/apps"
 . $g09root/g09/bsd/g09.profile
g09 c.com
formchk c.chk c.fchk

DEC

17

NOV

06

NOV

01

NOV

01

NOV

01

Install ORCA

Openmpi

wget https://yyrcd-1256568788.cos.na-siliconvalley.myqcloud.com/yyrcd/2019-10-30-openmpi-3.1.4.tar.gz
tar -xvf 2019-10-30-openmpi-3.1.4.tar.gz
cd openmpi-3.1.4
./configure --prefix=/home/richard/apps/openmpi314
make all install -j  # remove -j if error

ORCA

wget https://yyrcd-1256568788.cos.na-siliconvalley.myqcloud.com/yyrcd/2019-10-30-orca_4_2_1_linux_x86-64_shared_openmpi314.tar.xz
tar -xvf 2019-10-30-orca_4_2_1_linux_x86-64_shared_openmpi314.tar.xz

Env

# openmpi
export PATH=$PATH:/path/to/openmpi314/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/path/to/openmpi314/lib
# orca
export PATH=$PATH:/path/to/orca
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/path/to/orca
export ORCA_PATH=/path/to/orca

Test

mpiexec -V  # openmpi
mkdir test_orca
cd test_orca
wget https://yyrcd-1256568788.cos.na-siliconvalley.myqcloud.com/yyrcd/2019-11-01-test.inp
/path/to/orca/orca 2019-11-01-test.inp > test.out

OCT

30

OCT

29

SEP

27

Potential energy = Electronic energy Total energy = Potential energy + Kinetics energy

SEP

15