[molpro-user] Solid State Drives
Jacek Antoni Klos
jklos at umd.edu
Wed May 4 15:05:59 BST 2011
Dear Jo
Yes, I did some IO_test benchmarks and small_normal_ccsd bench using 512GB SSD that comes with Apple Mac Pro machines. Apple used Toshiba brand SSDs.
Here are some excerpts from benchmark results on SSD as a scratch:
IO_TEST: 200MB file
Test I/O on file length 204.5Mb with transfer size 0.50Mb ( 409 segments) and 10000 seeks
Test name Description Time/s Rate/(Mb)/s
SW Sequential write, 1 process file 1 1.37 149.27
SR Sequential read, 1 process file 1 0.12 1704.16
SL Seek, 1 process 0.08 125000.12
**********************************************************************************************************************************
PROGRAMS * TOTAL IOTEST IOTEST
CPU TIMES * 0.10 0.00 0.00
REAL TIME * 3.77 SEC
DISK USED * 214.76 MB
**********************************************************************************************************************************
IO_TEST: 10GB file
Test I/O on file length 10239.5Mb with transfer size 0.50Mb ( 20479 segments) and 10000 seeks
Test name Description Time/s Rate/(Mb)/s
SW Sequential write, 1 process file 1 58.61 174.71
SR Sequential read, 1 process file 1 2.59 3953.48
SL Seek, 1 process 0.08 124999.75
**********************************************************************************************************************************
PROGRAMS * TOTAL IOTEST IOTEST
CPU TIMES * 0.36 0.08 0.19
REAL TIME * 124.01 SEC
DISK USED * 10.74 GB
**********************************************************************************************************************************
IO_TEST: two simultaneous jobs using same SSD as scratch each 10GB file
Test I/O on file length 10239.5Mb with transfer size 0.50Mb ( 20479 segments) and 10000 seeks
Test name Description Time/s Rate/(Mb)/s
SW Sequential write, 1 process file 1 118.73 86.24
SR Sequential read, 1 process file 1 2.68 3820.71
SL Seek, 1 process 0.08 125000.12
**********************************************************************************************************************************
PROGRAMS * TOTAL IOTEST IOTEST
CPU TIMES * 0.48 0.07 0.32
REAL TIME * 247.99 SEC
DISK USED * 10.74 GB
**********************************************************************************************************************************
SMALL_NORMAL_CCSD benchmark on SSD :
CPU and I/O time analysis:
Routine CPU(%) MFLOP SYS WALL Call Routine CPU(%) MFLOP SYS WALL Call
TOTAL: 514.5(99.9) 0.0 6.9 525.6 1 TRIPLES: 355.9(69.2) 6872.5 3.4 359.3 1
KEXTA: 96.1(18.7) 0.0 0.7 99.4 8 CCVIJ3: 20.8( 4.0)10322.2 0.2 21.0 8
YZMAT: 18.4( 3.6)10759.8 0.0 18.3 1152 CCKINT: 10.3( 2.0) 2145.2 0.5 11.8 1
CCVIJ1: 6.0( 1.2) 1588.4 0.1 6.1 8 CC3EXT: 3.8( 0.7) 0.0 0.4 4.3 7
CCKEXT: 2.1( 0.4) 4956.1 0.1 2.8 8 CCMP2: 0.4( 0.1) 1116.8 0.1 0.5 9
CCDIIS: 0.4( 0.1) 0.0 0.5 1.4 17 CIOPTR: 0.3( 0.1) 9649.6 0.0 0.3 1
CCVIJ2: 0.2( 0.0) 3186.9 0.0 0.2 8 CIORTH: 0.0( 0.0) 0.0 0.1 0.0 1
TRANSFORM: 0.0( 0.0) 0.0 0.0 0.0 1
PROGRAM ENERGY USER SYS TOTCPU ELAPSED USER(%) TOTCPU(%)
AOINT 0.00000000 6.11 0.30 6.41 6.42 95.17 99.84
AOSORT 0.00000000 3.45 1.28 4.73 10.75 32.09 44.00
INT(TOT) 0.00000000 9.56 1.58 11.14 17.17 55.68 64.88
HF-SCF -156.15930716 9.41 0.85 10.26 10.27 91.63 99.90
TRANSFORM 0.00000000 10.54 0.55 11.09 12.14 86.82 91.35
CCSD -156.83775164 148.06 2.18 150.24 154.14 96.06 97.47
TRIPLES -0.02781518 355.94 3.37 359.31 359.32 99.06 100.00
CCSD(T) -156.86556682 514.57 6.11 520.68 525.65 97.89 99.05
TOTAL 0.00000000 533.54 8.54 542.08 553.09 96.47 98.01
Now we switch temporary file directory to be 3TB RAID0 composed of 3 7200RPM 1TB disks.
Here is IO bench with 10GB scratch file using our RAID0 composed of 3 1TB disks of 7200RPM speed as a scratch directory:
IO_TEST 200 MB
Test I/O on file length 204.5Mb with transfer size 0.50Mb ( 409 segments) and 10000 seeks
Test name Description Time/s Rate/(Mb)/s
SW Sequential write, 1 process file 1 0.76 269.08
SR Sequential read, 1 process file 1 0.19 1076.32
SL Seek, 1 process 0.15 66666.73
IO_TEST 10GB
Test I/O on file length 10239.5Mb with transfer size 0.50Mb ( 20479 segments) and 10000 seeks
Test name Description Time/s Rate/(Mb)/s
SW Sequential write, 1 process file 1 33.09 309.44
SR Sequential read, 1 process file 1 2.84 3605.46
SL Seek, 1 process 0.15 66666.73
As a single drive SSD was faster than the single regular drive. I think single disk of our RAID has around 90-100 MB/s transfer, so 3 of them in RAID0 give around 300 MB/sek. Also Apple does not use the best SSD drives on the market, Intel's one or OCZ models would perform better.
Hope that helps
Jacek Klos
Chemistry at University of Maryland
On May 3, 2011, at 9:46 PM, Joseph Lane wrote:
> Has anyone had experience running Molpro using solid state drives for
> the temporary files instead of conventional hard drives? I am
> particularly interested in any benchmark jobs obtained at the coupled
> cluster theory level of theory.
>
>
> Kind regards
>
>
> Jo
>
> --
> --------------------------------------------------------
>
> Dr Joseph Lane
>
> Lecturer in Physical and Theoretical Chemistry
>
> Department of Chemistry
>
> University of Waikato
>
> Private Bag 3105
>
> Hamilton 3240
>
> New Zealand
>
>
>
> Ph: +64-7-838-4466 ext 8549
>
> Fax: +64-7-838-4219
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