!************************************************************************
! QUICK **
! **
! Copyright (c) 2019 **
! Regents of the University of Florida **
! All Rights Reserved. **
! **
! This software provided pursuant to a license agreement containing **
! restrictions on its disclosure, duplication, and use. This software **
! contains confidential and proprietary information, and may not be **
! extracted or distributed, in whole or in part, for any purpose **
! whatsoever, without the express written permission of the authors. **
! This notice, and the associated author list, must be attached to **
! all copies, or extracts, of this software. Any additional **
! restrictions set forth in the license agreement also apply to this **
! software. **
!************************************************************************
!
! Cite this work as:
! Manathunga, M.; Mu, D.; Miao,Y.; He, X.; Ayers,K; Brothers, E.; Götz, A.; Merz,K. M. QUICK
! University of Florida, Gainesville, FL, 2019 and Michigan State University, East Lansing, MI, 2019
!
!
! If you want to use the GPU version, please cite:
! Miao, Y., Merz, K. M. (2013) Acceleration of Electron Repulsion Integral Evaluation on Graphics Processing Units
! via Use of Recurrence Relations Journal of Chemical Theory and Computation 9, 965–976.
!
! Tech support: quick.merzlab@gmail.com
!************************************************************************
1. INSTALLATION
1.1 SINGLE CPU INSTALLATION
You can use gnu or intel compilers for this purpose. Go to QUICK main folder and run the following commands.
If you are using gnu compiler (version 4.6 or later)
cp ./makein/make.in.gnu ./make.in
If you are using intel compiler (version 2011 or later)
cp ./makein/make.in.intel ./make.in
Then, run the following command.
make quick
This will compile a single CPU version of quick.
1.2 MPI INSTALLATION
If you have intel mpi (version 2011 or later) installed, you can compile the MPI version by running following commands
from quick main folder.
cp ./makein/make.in.MPI ./make.in
make quick.MPI
1.3 CUDA VERSION INSTALLATION
If you want to install the GPU version, NVIDIA CUDA COMPILER is required. You may check your CUDA compiler version using
'nvcc --version'.
a) Run the following command.
cp ./makein/make.in.gnu.cuda ./make.in
b) Open up the make.in file and set CUDA_HOME. This is essential to link or compile CUBLAS and other libraries.
CUDA_HOME=(your cuda home)
c) You may have to change the "-gencode arch=compute_70,code=sm_70" options in CUDA_FLAGS
variable depending on the type of your GPU. The default value (70) is for a Volta gpu. Use 30, 50, 60 and 75 for Kepler,
Maxwell, Pascal and Turing GPUs respectively.
-gencode arch=compute_(your gpu),code=sm_(your gpu)
d) Then run
make quick.cuda
in ./bin directory, you can find executable files.
2. TEST
Run testqk.sh script from the quick main folder. Depending on your installation, you might want to change the qexe variable
value in line 12. The default ("quick.cuda") is for the gpu version. To test single cpu and MPI installations, change it to
"quick" and "quick.MPI" respectively.
3. USAGE
We suggust you to put the following into your PATH. Edit ~/.bashrc, then add this line
export PATH=(YOUR QUICK DIR)/bin:$PATH
and add basis set path
export QUICK_BASIS=(YOUR QUICK DIR)/basis
where (YOUR QUICK DIR) is your QUICK installation directory.
The basic principal of QUICK is that the simpler the better. So in the input file, the first line is calculation
card. For example
HF ncyc=3 energy BASIS=6-31gs denserms=1.0e-7
This means HF calculation is required and after 3 cycles, we calculate the difference of Fock matrix. The basis set is
6-31g** and the convergence criteria is 1.0E-7. If you don't know anything about quantum chemistry, this card is
recommended.
After the first line, you should specify the information related to molecular geometry in the following format.
C 4.5916 2.6127 4.3145
H 6.8049 4.5138 -2.5775
H 8.3134 7.7325 -1.0688
H 4.3547 2.9911 3.3201
H 4.5176 3.5187 3.7129
Each line specifies the element and x,y,z coordinates respectively.
If you save this example as mol.in and run
quick mol.in
or GPU version
quick.cuda mol.in
you should get mol.out output file. You can find more examples in the benchmarks folder.
4. CLEANING UP
To completely clean up a quick installation, run the following command from quick main directory.
make clean
5. SPECIAL NOTE ON THE GPU VERSION
Currently, QUICK supports CUDA version 4.6 and later. We have tested QUICK on GTX580, M2090, K20, K40, K80, P100,
V100 and Titan V. Our program is still in the experimental stage and we cannot guarantee that it is flawless.
If you have any questions, please feel free to contact us.