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本帖最后由 五十八 于 2017-5-15 11:26 编辑
这几天试了好多次cuda版本的nwchem.... 因为老板想用集群上的K80 然后就有了下面的config：
编译环境 intel 2017|cuda 8.0|openmpi 2.x with cuda
#! /bin/bash
export NWCHEM_TOP=/opt/nwchem-6.6
export NWCHEM_TARGET=LINUX64
export LARGE_FILES=TRUE
export LIB_DEFINES="-DDFLT_TOT_MEM=16777216"
export USE_MPI=y
export MPI_LOC=/opt/omp/intel
export MPI_INCLUDE=$MPI_LOC/include
export MPI_LIB=$MPI_LOC/lib
export NWCHEM_MPIF_WRAP=$MPI_LOC/bin/mpif90
export NWCHEM_MPIC_WRAP=$MPI_LOC/bin/mpicc
export NWCHEM_MPICXX_WRAP=$MPI_LOC/bin/mpicxx
export CC=icc
export CXX=icpc
export FC=ifort
export MRCC_METHODS=y
export CCSDTQ=y
export CCSDTLR=y
export IPCCSD=y
export EACCSD=y
export USE_MPIF=y
export LIBMPI="-lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi"
export ARMCI_NETWORK=MPI2
export NWCHEM_MODULES=all
export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export TCE_CUDA=Y
export CUDA_LIBS="-L/usr/local/cuda/lib64 -lcudart -lcublas"
export CUDA_FLAGS="-arch sm_61"
export CUDA_INCLUDE="-I. -I/usr/local/cuda/include"
export CUDA=nvcc
export MKLLIB=$MKLROOT/lib/intel64
export MKLINC=$MKLROOT/include
export BLASOPT="-L$MKLLIB -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lpthread -lm"
export LAPACK_LIB="-L$MKLLIB -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lpthread -lm"
export BLAS_LIB="-L$MKLLIB -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lpthread -lm"
export SCALAPACK="-L$MKLLIB -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lmkl_blacs_openmpi_ilp64 -lpthread -lm"
export SCALAPACKOPT="-L$MKLLIB -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lmkl_blacs_openmpi_ilp64 -lpthread -lm"
export SCALAPACK_LIB="-L$MKLLIB -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lmkl_blacs_openmpi_ilp64 -lpthread -lm"
export SCALAPACK_SIZE=8
export BLAS_SIZE=8
export USE_MPIF4=y
export HAS_BLAS=yes
export USE_SCALAPACK=yes
make nwchem_config
nohup make -j 4 > make.log &
注意：
1. libmpi使用的是mpif90 -show中列出的
2. -j 4 在最后可能会有小问题，不过error后再make一下 就可以了 E5 2667V4 也就一个小时不到
3. Current version of cuda implementation is NOT supported for ARMCI_NETWORK=MPI-TS.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
顺便贴出H2O的测试结果
输入 QA/tests/tce_cuda
输出：
argument 1 = tce_cuda.nw
============================== echo of input deck ==============================
#
# Test for CCSD[T] & CCDS(T) codes in the TCE module
# Reference data obtained by an independent code are
#
# CCSD(T) -0.21632467284
# CCSD[T] -0.21640986353
#
# in units of hartree.
#
# The (T) & [T] codes and the reference data have been
# provided by Alex A. Auer (University of Waterloo)
#
start tce_ccsd_t_h2o
echo
geometry units bohr
O 0.00000000 0.00000000 0.22138519
H 0.00000000 -1.43013023 -0.88554075
H 0.00000000 1.43013023 -0.88554075
end
basis spherical
H library cc-pVDZ
O library cc-pVDZ
end
scf
thresh 1.0e-10
tol2e 1.0e-10
singlet
rhf
end
tce
ccsd(t)
io ga
cuda 1
end
task tce energy
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = localhost.localdomain
program = nwchem
date = Mon May 15 16:50:08 2017
compiled = Mon_May_15_08:41:27_2017
source = /opt/nwchem-6.6
nwchem branch = 6.6
nwchem revision = 27746
ga revision = 10594
input = tce_cuda.nw
prefix = tce_ccsd_t_h2o.
data base = ./tce_ccsd_t_h2o.db
status = startup
nproc = 4
time left = -1s
Memory information
------------------
heap = 13107194 doubles = 100.0 Mbytes
stack = 13107199 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428793 doubles = 400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
C2V symmetry detected
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 0.00000000 0.00000000 0.22138519
2 H 1.0000 1.43013023 0.00000000 -0.88554075
3 H 1.0000 -1.43013023 0.00000000 -0.88554075
Atomic Mass
-----------
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 9.1968845623
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name C2v
Group number 16
Group order 4
No. of unique centers 2
Symmetry unique atoms
1 2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 0.95700
2 Stretch 1 3 0.95700
3 Bend 2 1 3 104.52000
XYZ format geometry
-------------------
3
geometry
O 0.00000000 0.00000000 0.11715200
H 0.75679238 0.00000000 -0.46860802
H -0.75679238 0.00000000 -0.46860802
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | a.u.
------------------------------------------------------------------------------
2 H | 1 O | 1.80847 | 1.80847
3 H | 1 O | 1.80847 | 1.80847
------------------------------------------------------------------------------
number of included internuclear distances: 2
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 O | 3 H | 104.52
------------------------------------------------------------------------------
number of included internuclear angles: 1
==============================================================================
Basis "ao basis" -> "" (spherical)
-----
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.30100000E+01 0.019685
1 S 1.96200000E+00 0.137977
1 S 4.44600000E-01 0.478148
2 S 1.22000000E-01 1.000000
3 P 7.27000000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.17200000E+04 0.000710
1 S 1.75900000E+03 0.005470
1 S 4.00800000E+02 0.027837
1 S 1.13700000E+02 0.104800
1 S 3.70300000E+01 0.283062
1 S 1.32700000E+01 0.448719
1 S 5.02500000E+00 0.270952
1 S 1.01300000E+00 0.015458
2 S 1.17200000E+04 -0.000160
2 S 1.75900000E+03 -0.001263
2 S 4.00800000E+02 -0.006267
2 S 1.13700000E+02 -0.025716
2 S 3.70300000E+01 -0.070924
2 S 1.32700000E+01 -0.165411
2 S 5.02500000E+00 -0.116955
2 S 1.01300000E+00 0.557368
3 S 3.02300000E-01 1.000000
4 P 1.77000000E+01 0.043018
4 P 3.85400000E+00 0.228913
4 P 1.04600000E+00 0.508728
5 P 2.75300000E-01 1.000000
6 D 1.18500000E+00 1.000000
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H cc-pVDZ 3 5 2s1p
O cc-pVDZ 6 14 3s2p1d
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 24
atoms = 3
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = ./tce_ccsd_t_h2o.movecs
use symmetry = T
symmetry adapt = T
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H cc-pVDZ 3 5 2s1p
O cc-pVDZ 6 14 3s2p1d
Symmetry analysis of basis
--------------------------
a1 11
a2 2
b1 7
b2 4
Forming initial guess at 1.0s
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -75.76222910
Non-variational initial energy
------------------------------
Total energy = -75.926598
1-e energy = -121.777341
2-e energy = 36.653859
HOMO = -0.469523
LUMO = 0.091436
Symmetry analysis of molecular orbitals - initial
-------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 b1 4 a1 5 b2
6 a1 7 b1 8 b1 9 a1 10 a1
11 b2 12 b1 13 a1 14 a2 15 b2
Starting SCF solution at 1.2s
----------------------------------------------
Quadratically convergent ROHF
Convergence threshold : 1.000E-10
Maximum no. of iterations : 30
Final Fock-matrix accuracy: 1.000E-10
----------------------------------------------
#quartets = 1.953D+03 #integrals = 1.482D+04 #direct = 0.0% #cached =100.0%
Integral file = ./tce_ccsd_t_h2o.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 171316
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -75.9919313493 8.32D-01 3.68D-01 1.1
2 -76.0245328051 1.73D-01 7.81D-02 1.2
3 -76.0267916567 1.46D-02 6.36D-03 1.3
4 -76.0268078570 3.41D-05 1.89D-05 1.3
5 -76.0268078571 2.09D-10 1.15D-10 1.3
6 -76.0268078571 2.82D-12 1.14D-12 1.4
Final RHF results
------------------
Total SCF energy = -76.026807857137
One-electron energy = -123.154586049208
Two-electron energy = 37.930893629772
Nuclear repulsion energy = 9.196884562299
Time for solution = 0.3s
Symmetry analysis of molecular orbitals - final
-----------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 b1 4 a1 5 b2
6 a1 7 b1 8 b1 9 a1 10 a1
11 b2 12 b1 13 a1 14 a2 15 b2
Final eigenvalues
-----------------
1
1 -20.5504
2 -1.3368
3 -0.6994
4 -0.5666
5 -0.4932
6 0.1856
7 0.2563
8 0.7895
9 0.8545
10 1.1635
11 1.2004
12 1.2533
13 1.4446
14 1.4763
15 1.6748
ROHF Final Molecular Orbital Analysis
-------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.336810D+00 Symmetry=a1
MO Center= -6.1D-18, -4.2D-33, -5.4D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.442847 1 O s 3 0.375524 1 O s
15 0.193713 2 H s 20 0.193713 3 H s
Vector 3 Occ=2.000000D+00 E=-6.994436D-01 Symmetry=b1
MO Center= 2.0D-17, 1.4D-34, -1.1D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.490008 1 O px 15 0.328055 2 H s
20 -0.328055 3 H s 7 0.221765 1 O px
Vector 4 Occ=2.000000D+00 E=-5.666047D-01 Symmetry=a1
MO Center= 9.9D-17, 7.8D-17, 1.6D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.545529 1 O pz 9 0.365329 1 O pz
3 0.349885 1 O s 15 -0.206362 2 H s
20 -0.206362 3 H s 2 0.150410 1 O s
Vector 5 Occ=2.000000D+00 E=-4.931619D-01 Symmetry=b2
MO Center= 4.0D-17, -6.0D-17, 9.3D-02, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.631158 1 O py 8 0.495642 1 O py
Vector 6 Occ=0.000000D+00 E= 1.856128D-01 Symmetry=a1
MO Center= -1.9D-16, -1.2D-17, -6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.003062 1 O s 16 -0.829439 2 H s
21 -0.829439 3 H s 9 -0.336808 1 O pz
6 -0.190376 1 O pz
Vector 7 Occ=0.000000D+00 E= 2.562882D-01 Symmetry=b1
MO Center= 3.8D-16, -2.5D-19, -6.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.444952 2 H s 21 -1.444952 3 H s
7 -0.671020 1 O px 4 -0.283072 1 O px
Vector 8 Occ=0.000000D+00 E= 7.895205D-01 Symmetry=b1
MO Center= -7.6D-15, -1.5D-16, -2.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.944396 2 H s 20 -0.944396 3 H s
16 -0.685542 2 H s 21 0.685542 3 H s
7 -0.461871 1 O px 4 -0.267872 1 O px
19 -0.153045 2 H pz 24 0.153045 3 H pz
Vector 9 Occ=0.000000D+00 E= 8.545358D-01 Symmetry=a1
MO Center= 6.8D-15, -2.5D-17, -4.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.787221 2 H s 20 0.787221 3 H s
16 -0.547465 2 H s 21 -0.547465 3 H s
6 0.329172 1 O pz 3 0.319623 1 O s
17 0.296348 2 H px 22 -0.296348 3 H px
2 -0.255712 1 O s
Vector 10 Occ=0.000000D+00 E= 1.163485D+00 Symmetry=a1
MO Center= -5.3D-16, 6.3D-18, 1.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.279725 1 O pz 6 -0.754396 1 O pz
3 -0.750184 1 O s 15 0.547420 2 H s
20 0.547420 3 H s 19 0.250488 2 H pz
24 0.250488 3 H pz
Vector 11 Occ=0.000000D+00 E= 1.200389D+00 Symmetry=b2
MO Center= -6.0D-16, 1.8D-16, 1.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.025479 1 O py 5 0.967820 1 O py
Vector 12 Occ=0.000000D+00 E= 1.253280D+00 Symmetry=b1
MO Center= -3.8D-17, 1.1D-31, 1.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.764697 1 O px 16 -0.825968 2 H s
21 0.825968 3 H s 4 -0.733899 1 O px
15 -0.379694 2 H s 20 0.379694 3 H s
17 0.302681 2 H px 22 0.302681 3 H px
19 -0.186824 2 H pz 24 0.186824 3 H pz
Vector 13 Occ=0.000000D+00 E= 1.444621D+00 Symmetry=a1
MO Center= 6.2D-16, -9.5D-17, -5.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.739197 1 O pz 19 -0.545980 2 H pz
24 -0.545980 3 H pz 2 -0.529408 1 O s
3 0.507964 1 O s 15 0.332938 2 H s
20 0.332938 3 H s 17 -0.328827 2 H px
22 0.328827 3 H px 16 -0.209825 2 H s
Vector 14 Occ=0.000000D+00 E= 1.476304D+00 Symmetry=a2
MO Center= -4.7D-15, 7.4D-17, -4.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.685632 2 H py 23 -0.685632 3 H py
Vector 15 Occ=0.000000D+00 E= 1.674768D+00 Symmetry=b2
MO Center= 6.7D-15, -2.0D-17, -2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.767191 2 H py 23 0.767191 3 H py
8 -0.633433 1 O py 11 -0.160750 1 O d -1
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.09750368
moments of inertia (a.u.)
------------------
2.193344434586 0.000000000000 0.000000000000
0.000000000000 6.315897898335 0.000000000000
0.000000000000 0.000000000000 4.122553463750
Mulliken analysis of the total density
--------------------------------------
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 O 8 8.31 2.00 0.83 0.82 2.82 1.81 0.01
2 H 1 0.85 0.69 0.07 0.09
3 H 1 0.85 0.69 0.07 0.09
Multipole analysis of the density wrt the origin
------------------------------------------------
L x y z total open nuclear
- - - - ----- ---- -------
0 0 0 0 -0.000000 0.000000 10.000000
1 1 0 0 -0.000000 0.000000 0.000000
1 0 1 0 -0.000000 0.000000 0.000000
1 0 0 1 -0.808895 0.000000 0.000000
2 2 0 0 -3.064509 0.000000 4.090545
2 1 1 0 -0.000000 0.000000 0.000000
2 1 0 1 -0.000000 0.000000 0.000000
2 0 2 0 -5.228664 0.000000 0.000000
2 0 1 1 -0.000000 0.000000 0.000000
2 0 0 2 -4.376016 0.000000 1.960456
Parallel integral file used 4 records with 0 large values
NWChem Extensible Many-Electron Theory Module
---------------------------------------------
======================================================
This portion of the program was automatically
generated by a Tensor Contraction Engine (TCE).
The development of this portion of the program
and TCE was supported by US Department of Energy,
Office of Science, Office of Basic Energy Science.
TCE is a product of Battelle and PNNL.
Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
======================================================
General Information
-------------------
Number of processors : 4
Wavefunction type : Restricted Hartree-Fock
No. of electrons : 10
Alpha electrons : 5
Beta electrons : 5
No. of orbitals : 48
Alpha orbitals : 24
Beta orbitals : 24
Alpha frozen cores : 0
Beta frozen cores : 0
Alpha frozen virtuals : 0
Beta frozen virtuals : 0
Spin multiplicity : singlet
Number of AO functions : 24
Number of AO shells : 12
Use of symmetry is : on
Symmetry adaption is : on
Schwarz screening : 0.10D-09
Correlation Information
-----------------------
Calculation type : Coupled-cluster singles & doubles w/ perturbation
Perturbative correction : (T)
Max iterations : 100
Residual threshold : 0.10D-06
T(0) DIIS level shift : 0.00D+00
L(0) DIIS level shift : 0.00D+00
T(1) DIIS level shift : 0.00D+00
L(1) DIIS level shift : 0.00D+00
T(R) DIIS level shift : 0.00D+00
T(I) DIIS level shift : 0.00D+00
CC-T/L Amplitude update : 5-th order DIIS
I/O scheme : Global Array Library
L-threshold : 0.10D-06
EOM-threshold : 0.10D-06
no EOMCCSD initial starts read in
TCE RESTART OPTIONS
READ_INT: F
WRITE_INT: F
READ_TA: F
WRITE_TA: F
READ_XA: F
WRITE_XA: F
READ_IN3: F
WRITE_IN3: F
SLICE: F
D4D5: F
Memory Information
------------------
Available GA space size is 104857024 doubles
Available MA space size is 26212588 doubles
Maximum block size 24 doubles
tile_dim = 8
Block Spin Irrep Size Offset Alpha
-------------------------------------------------
1 alpha a1 3 doubles 0 1
2 alpha b1 1 doubles 3 2
3 alpha b2 1 doubles 4 3
4 beta a1 3 doubles 5 1
5 beta b1 1 doubles 8 2
6 beta b2 1 doubles 9 3
7 alpha a1 8 doubles 10 7
8 alpha a2 2 doubles 18 8
9 alpha b1 6 doubles 20 9
10 alpha b2 3 doubles 26 10
11 beta a1 8 doubles 29 7
12 beta a2 2 doubles 37 8
13 beta b1 6 doubles 39 9
14 beta b2 3 doubles 45 10
Global array virtual files algorithm will be used
Parallel file system coherency ......... OK
#quartets = 3.081D+03 #integrals = 2.434D+04 #direct = 0.0% #cached =100.0%
Integral file = ./tce_ccsd_t_h2o.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 171316
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
Fock matrix recomputed
1-e file size = 190
1-e file name = ./tce_ccsd_t_h2o.f1
Cpu & wall time / sec 0.0 0.1
tce_ao2e: fast2e=1
half-transformed integrals in memory
2-e (intermediate) file size = 734976
2-e (intermediate) file name = ./tce_ccsd_t_h2o.v2i
Cpu & wall time / sec 0.3 0.3
tce_mo2e: fast2e=1
2-e integrals stored in memory
2-e file size = 126194
2-e file name = ./tce_ccsd_t_h2o.v2
Cpu & wall time / sec 0.1 0.1
T1-number-of-tasks 3
t1 file size = 33
t1 file name = ./tce_ccsd_t_h2o.t1
t1 file handle = -999
T2-number-of-boxes 54
t2 file size = 4006
t2 file name = ./tce_ccsd_t_h2o.t2
t2 file handle = -996
CCSD iterations
-----------------------------------------------------------------
Iter Residuum Correlation Cpu Wall V2*C2
-----------------------------------------------------------------
1 0.2443178170854 -0.2059201622919 0.1 0.1 0.0
2 0.0506627485436 -0.2068222189180 0.0 0.0 0.0
3 0.0160641191390 -0.2089330812927 0.0 0.0 0.0
4 0.0054873325632 -0.2094088878131 0.0 0.0 0.0
5 0.0021271344761 -0.2096257931197 0.0 0.0 0.0
MICROCYCLE DIIS UPDATE: 5 5
6 0.0003573519819 -0.2097603929005 0.0 0.0 0.0
7 0.0001514299158 -0.2097678021026 0.0 0.0 0.0
8 0.0000657315934 -0.2097707694945 0.0 0.0 0.0
9 0.0000361891230 -0.2097718506068 0.0 0.0 0.0
10 0.0000195433103 -0.2097725647382 0.0 0.0 0.0
MICROCYCLE DIIS UPDATE: 10 5
11 0.0000032190057 -0.2097734216249 0.0 0.0 0.0
12 0.0000012309484 -0.2097732958748 0.0 0.0 0.0
13 0.0000005740558 -0.2097732858707 0.0 0.0 0.0
14 0.0000002981996 -0.2097732772534 0.0 0.0 0.0
15 0.0000001576344 -0.2097732747195 0.0 0.0 0.0
MICROCYCLE DIIS UPDATE: 15 5
16 0.0000000250121 -0.2097732724782 0.0 0.0 0.0
-----------------------------------------------------------------
Iterations converged
CCSD correlation energy / hartree = -0.209773272478210
CCSD total energy / hartree = -76.236581129615260
Singles contributions
Doubles contributions
CCSD(T)
Using CUDA CCSD(T) code
Using 1 device per node
CCSD[T] correction energy / hartree = -0.011901110331960
CCSD[T] correlation energy / hartree = -0.221674382810170
CCSD[T] total energy / hartree = -76.248482239947222
CCSD(T) correction energy / hartree = -0.011405381264357
CCSD(T) correlation energy / hartree = -0.221178653742567
CCSD(T) total energy / hartree = -76.247986510879613
Cpu & wall time / sec 0.1 0.6
Parallel integral file used 4 records with 0 large values
Task times cpu: 2.1s wall: 2.9s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 2251 2251 6.57e+04 3870 1.74e+04 0 0 2.78e+04
number of processes/call 1.06e+00 1.12e+00 1.11e+00 0.00e+00 0.00e+00
bytes total: 4.53e+07 5.17e+06 7.47e+06 0.00e+00 0.00e+00 2.22e+05
bytes remote: 2.46e+07 2.46e+06 4.34e+06 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 1724304 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 18 27
current total bytes 0 0
maximum total bytes 1061744 22509656
maximum total K-bytes 1062 22510
maximum total M-bytes 2 23
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 2.7s wall: 3.5s
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发表于 Post on 2015-3-9 18:05:39
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