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Falaye75 (talkcontribs)

I did scf and bands for silicon using both ibrav=0 and ibrav=2.

Here are my input files for ibrav 2

for scf

&control

calculation = 'scf',

prefix = 'Si_exc1',

pseudo_dir = '/home/fal/pseudo',

outdir = '/home/fal/Desktop/Project'

verbosity = 'high'

/

&system

ibrav =  2,

celldm(1) = 10.26,

nat =  2,

ntyp = 1,

ecutwfc = 85,

ecutrho = 1020,

occupations = 'smearing'

smearing = 'mv'

degauss = 0.04

/

&electrons

conv_thr = 1.0D-8,

mixing_beta = 0.6

/

ATOMIC_SPECIES

Si 28.086  Si.pbe-rrkj.UPF

ATOMIC_POSITIONS (alat)

Si 0.00 0.00 0.00

Si 0.25 0.25 0.25

K_POINTS (automatic)

6 6 6 1 1 1

for Band

cat > Si.bands.in << EOF

&control

pseudo_dir = '/home/fal/pseudo',

outdir = '/home/fal/Desktop/Project'

calculation = 'bands',

prefix = 'Si_exc1',

verbosity = 'high'

/

&system

ibrav =  2,

celldm(1) = 10.26,

nat =  2,

ntyp = 1,

ecutwfc = 85

ecutrho = 1020,

nbnd=30

occupations = 'smearing'

smearing = 'mv'

degauss = 0.04

/

&ELECTRONS

conv_thr = 1.0D-8,

mixing_beta = 0.7,

/

ATOMIC_SPECIES

Si 28.086  Si.pbe-rrkj.UPF

ATOMIC_POSITIONS alat

Si 0.0 0.0 0.0

Si 0.25 0.25 0.25

K_POINTS crystal

100

0.00000000     0.00000000     0.00000000      1   ! 1 G

0.03125000     0.00000000     0.03125000      1   ! 2

0.06250000     0.00000000     0.06250000      1   ! 3

0.09375000     0.00000000     0.09375000      1   ! 4

0.12500000     0.00000000     0.12500000      1   ! 5

0.15625000     0.00000000     0.15625000      1   ! 6

0.18750000     0.00000000     0.18750000      1   ! 7

0.21875000     0.00000000     0.21875000      1   ! 8

0.25000000     0.00000000     0.25000000      1   ! 9

0.28125000     0.00000000     0.28125000      1   ! 10

0.31250000     0.00000000     0.31250000      1   ! 11

0.34375000     0.00000000     0.34375000      1   ! 12

0.37500000     0.00000000     0.37500000      1   ! 13

0.40625000     0.00000000     0.40625000      1   ! 14

0.43750000     0.00000000     0.43750000      1   ! 15

0.46875000     0.00000000     0.46875000      1   ! 16

0.50000000     0.00000000     0.50000000      1   ! 17 X

0.50000000     0.03125000     0.53125000      1   ! 18

0.50000000     0.06250000     0.56250000      1   ! 19

0.50000000     0.09375000     0.59375000      1   ! 20

0.50000000     0.12500000     0.62500000      1   ! 21

0.50000000     0.15625000     0.65625000      1   ! 22

0.50000000     0.18750000     0.68750000      1   ! 23

0.50000000     0.21875000     0.71875000      1   ! 24

0.50000000     0.25000000     0.75000000      1   ! 25 W

0.47916667     0.27083333     0.75000000      1   ! 26

0.45833333     0.29166667     0.75000000      1   ! 27

0.43750000     0.31250000     0.75000000      1   ! 28

0.41666667     0.33333333     0.75000000      1   ! 29

0.39583333     0.35416667     0.75000000      1   ! 30

0.37500000     0.37500000     0.75000000      1   ! 31 K

0.35294118     0.35294118     0.70588235      1   ! 32

0.33088235     0.33088235     0.66176471      1   ! 33

0.30882353     0.30882353     0.61764706      1   ! 34

0.28676471     0.28676471     0.57352941      1   ! 35

0.26470588     0.26470588     0.52941176      1   ! 36

0.24264706     0.24264706     0.48529412      1   ! 37

0.22058824     0.22058824     0.44117647      1   ! 38

0.19852941     0.19852941     0.39705882      1   ! 39

0.17647059     0.17647059     0.35294118      1   ! 40

0.15441176     0.15441176     0.30882353      1   ! 41

0.13235294     0.13235294     0.26470588      1   ! 42

0.11029412     0.11029412     0.22058824      1   ! 43

0.08823529     0.08823529     0.17647059      1   ! 44

0.06617647     0.06617647     0.13235294      1   ! 45

0.04411765     0.04411765     0.08823529      1   ! 46

0.02205882     0.02205882     0.04411765      1   ! 47

0.00000000     0.00000000     0.00000000      1   ! 48 G

0.03571429     0.03571429     0.03571429      1   ! 49

0.07142857     0.07142857     0.07142857      1   ! 50

0.10714286     0.10714286     0.10714286      1   ! 51

0.14285714     0.14285714     0.14285714      1   ! 52

0.17857143     0.17857143     0.17857143      1   ! 53

0.21428571     0.21428571     0.21428571      1   ! 54

0.25000000     0.25000000     0.25000000      1   ! 55

0.28571429     0.28571429     0.28571429      1   ! 56

0.32142857     0.32142857     0.32142857      1   ! 57

0.35714286     0.35714286     0.35714286      1   ! 58

0.39285714     0.39285714     0.39285714      1   ! 59

0.42857143     0.42857143     0.42857143      1   ! 60

0.46428571     0.46428571     0.46428571      1   ! 61

0.50000000     0.50000000     0.50000000      1   ! 62 L

0.51250000     0.47500000     0.51250000      1   ! 63

0.52500000     0.45000000     0.52500000      1   ! 64

0.53750000     0.42500000     0.53750000      1   ! 65

0.55000000     0.40000000     0.55000000      1   ! 66

0.56250000     0.37500000     0.56250000      1   ! 67

0.57500000     0.35000000     0.57500000      1   ! 68

0.58750000     0.32500000     0.58750000      1   ! 69

0.60000000     0.30000000     0.60000000      1   ! 70

0.61250000     0.27500000     0.61250000      1   ! 71

0.62500000     0.25000000     0.62500000      1   ! 72 U

0.60416667     0.25000000     0.64583333      1   ! 73

0.58333333     0.25000000     0.66666667      1   ! 74

0.56250000     0.25000000     0.68750000      1   ! 75

0.54166667     0.25000000     0.70833333      1   ! 76

0.52083333     0.25000000     0.72916667      1   ! 77

0.50000000     0.25000000     0.75000000      1   ! 78 W

0.50000000     0.27083333     0.72916667      1   ! 79

0.50000000     0.29166667     0.70833333      1   ! 80

0.50000000     0.31250000     0.68750000      1   ! 81

0.50000000     0.33333333     0.66666667      1   ! 82

0.50000000     0.35416667     0.64583333      1   ! 83

0.50000000     0.37500000     0.62500000      1   ! 84

0.50000000     0.39583333     0.60416667      1   ! 85

0.50000000     0.41666667     0.58333333      1   ! 86

0.50000000     0.43750000     0.56250000      1   ! 87

0.50000000     0.45833333     0.54166667      1   ! 88

0.50000000     0.47916667     0.52083333      1   ! 89

0.50000000     0.50000000     0.50000000      1   ! 90 L

0.48750000     0.48750000     0.52500000      1   ! 91

0.47500000     0.47500000     0.55000000      1   ! 92

0.46250000     0.46250000     0.57500000      1   ! 93

0.45000000     0.45000000     0.60000000      1   ! 94

0.43750000     0.43750000     0.62500000      1   ! 95

0.42500000     0.42500000     0.65000000      1   ! 96

0.41250000     0.41250000     0.67500000      1   ! 97

0.40000000     0.40000000     0.70000000      1   ! 98

0.38750000     0.38750000     0.72500000      1   ! 99

0.37500000     0.37500000     0.75000000      1   ! 100 K

EOF

pw.x <Si.bands.in> Si.bands.out

cat > Si_band.in << EOF

&BANDS

outdir = '/home/fal/Desktop/Project'

prefix = 'Si_exc1',

filband = 'Si_band.dat'

/

EOF

bands.x <Si_band.in> Si_band.out

cat > Si_plotband.in << EOF

Si_band.dat

1.0 11.0

Si_band.xmgr

Si_band.ps

6.1339

1.0 6.1339

EOF

plotband.x <Si_plotband.in> Si_plotband.out

Here are my input files for ibrav 0

for scf

&control

pseudo_dir = '/home/fal/pseudo',

outdir = '/home/fal/Desktop/Project'

calculation = 'scf',

restart_mode='from_scratch',

prefix = 'Si',

verbosity = 'high'

/

&system

ibrav =  0,

celldm(1) = 1.0,

nat =  8,

ntyp = 1,

ecutwfc = 85,

ecutrho = 1020,

occupations = 'smearing'

smearing = 'mv'

degauss = 0.04

/

&electrons

conv_thr = 1.0D-8,

mixing_beta = 0.6

/

&ions

/

&cell

/

ATOMIC_SPECIES

Si 28.086  Si.pbe-rrkj.UPF

ATOMIC_POSITIONS crystal

Si   0.000000000  0.000000000  0.000000000

Si   0.000000000  0.500000000  0.500000000

Si   0.500000000  0.000000000  0.500000000

Si   0.500000000  0.500000000  0.000000000

Si   0.250000000  0.250000000  0.250000000

Si   0.750000000  0.750000000  0.250000000

Si   0.750000000  0.250000000  0.750000000

Si   0.250000000  0.750000000  0.750000000

K_POINTS (automatic)

6 6 6 1 1 1

CELL_PARAMETERS {cubic}

10.2600  0.00000 0.00000

0.00000  10.2600 0.00000

0.00000  0.00000 10.2600

for band

cat > Si.bands.in << EOF

&control

pseudo_dir = '/home/fal/pseudo',

outdir = '/home/fal/Desktop/Project'

calculation = 'bands',

prefix = 'Si',

verbosity = 'high'

/

&system

ibrav =  0,

celldm(1) = 1.0,

nat =  8,

ntyp = 1,

ecutwfc = 85,

ecutrho = 1020,

occupations = 'smearing'

smearing = 'mv'

degauss = 0.04

/

&electrons

conv_thr = 1.0D-8,

mixing_beta = 0.6

/

ATOMIC_SPECIES

Si 28.086  Si.pbe-rrkj.UPF

CELL_PARAMETERS crystal

10.2600  0.00000 0.00000

0.00000  10.2600 0.00000

0.00000  0.00000 10.2600

ATOMIC_POSITIONS crystal

Si   0.000000000  0.000000000  0.000000000

Si   0.000000000  0.500000000  0.500000000

Si   0.500000000  0.000000000  0.500000000

Si   0.500000000  0.500000000  0.000000000

Si   0.250000000  0.250000000  0.250000000

Si   0.750000000  0.750000000  0.250000000

Si   0.750000000  0.250000000  0.750000000

Si   0.250000000  0.750000000  0.750000000

K_POINTS crystal

100

0.00000000     0.00000000     0.00000000      1   ! 1 G

0.03125000     0.00000000     0.03125000      1   ! 2

0.06250000     0.00000000     0.06250000      1   ! 3

0.09375000     0.00000000     0.09375000      1   ! 4

0.12500000     0.00000000     0.12500000      1   ! 5

0.15625000     0.00000000     0.15625000      1   ! 6

0.18750000     0.00000000     0.18750000      1   ! 7

0.21875000     0.00000000     0.21875000      1   ! 8

0.25000000     0.00000000     0.25000000      1   ! 9

0.28125000     0.00000000     0.28125000      1   ! 10

0.31250000     0.00000000     0.31250000      1   ! 11

0.34375000     0.00000000     0.34375000      1   ! 12

0.37500000     0.00000000     0.37500000      1   ! 13

0.40625000     0.00000000     0.40625000      1   ! 14

0.43750000     0.00000000     0.43750000      1   ! 15

0.46875000     0.00000000     0.46875000      1   ! 16

0.50000000     0.00000000     0.50000000      1   ! 17 X

0.50000000     0.03125000     0.53125000      1   ! 18

0.50000000     0.06250000     0.56250000      1   ! 19

0.50000000     0.09375000     0.59375000      1   ! 20

0.50000000     0.12500000     0.62500000      1   ! 21

0.50000000     0.15625000     0.65625000      1   ! 22

0.50000000     0.18750000     0.68750000      1   ! 23

0.50000000     0.21875000     0.71875000      1   ! 24

0.50000000     0.25000000     0.75000000      1   ! 25 W

0.47916667     0.27083333     0.75000000      1   ! 26

0.45833333     0.29166667     0.75000000      1   ! 27

0.43750000     0.31250000     0.75000000      1   ! 28

0.41666667     0.33333333     0.75000000      1   ! 29

0.39583333     0.35416667     0.75000000      1   ! 30

0.37500000     0.37500000     0.75000000      1   ! 31 K

0.35294118     0.35294118     0.70588235      1   ! 32

0.33088235     0.33088235     0.66176471      1   ! 33

0.30882353     0.30882353     0.61764706      1   ! 34

0.28676471     0.28676471     0.57352941      1   ! 35

0.26470588     0.26470588     0.52941176      1   ! 36

0.24264706     0.24264706     0.48529412      1   ! 37

0.22058824     0.22058824     0.44117647      1   ! 38

0.19852941     0.19852941     0.39705882      1   ! 39

0.17647059     0.17647059     0.35294118      1   ! 40

0.15441176     0.15441176     0.30882353      1   ! 41

0.13235294     0.13235294     0.26470588      1   ! 42

0.11029412     0.11029412     0.22058824      1   ! 43

0.08823529     0.08823529     0.17647059      1   ! 44

0.06617647     0.06617647     0.13235294      1   ! 45

0.04411765     0.04411765     0.08823529      1   ! 46

0.02205882     0.02205882     0.04411765      1   ! 47

0.00000000     0.00000000     0.00000000      1   ! 48 G

0.03571429     0.03571429     0.03571429      1   ! 49

0.07142857     0.07142857     0.07142857      1   ! 50

0.10714286     0.10714286     0.10714286      1   ! 51

0.14285714     0.14285714     0.14285714      1   ! 52

0.17857143     0.17857143     0.17857143      1   ! 53

0.21428571     0.21428571     0.21428571      1   ! 54

0.25000000     0.25000000     0.25000000      1   ! 55

0.28571429     0.28571429     0.28571429      1   ! 56

0.32142857     0.32142857     0.32142857      1   ! 57

0.35714286     0.35714286     0.35714286      1   ! 58

0.39285714     0.39285714     0.39285714      1   ! 59

0.42857143     0.42857143     0.42857143      1   ! 60

0.46428571     0.46428571     0.46428571      1   ! 61

0.50000000     0.50000000     0.50000000      1   ! 62 L

0.51250000     0.47500000     0.51250000      1   ! 63

0.52500000     0.45000000     0.52500000      1   ! 64

0.53750000     0.42500000     0.53750000      1   ! 65

0.55000000     0.40000000     0.55000000      1   ! 66

0.56250000     0.37500000     0.56250000      1   ! 67

0.57500000     0.35000000     0.57500000      1   ! 68

0.58750000     0.32500000     0.58750000      1   ! 69

0.60000000     0.30000000     0.60000000      1   ! 70

0.61250000     0.27500000     0.61250000      1   ! 71

0.62500000     0.25000000     0.62500000      1   ! 72 U

0.60416667     0.25000000     0.64583333      1   ! 73

0.58333333     0.25000000     0.66666667      1   ! 74

0.56250000     0.25000000     0.68750000      1   ! 75

0.54166667     0.25000000     0.70833333      1   ! 76

0.52083333     0.25000000     0.72916667      1   ! 77

0.50000000     0.25000000     0.75000000      1   ! 78 W

0.50000000     0.27083333     0.72916667      1   ! 79

0.50000000     0.29166667     0.70833333      1   ! 80

0.50000000     0.31250000     0.68750000      1   ! 81

0.50000000     0.33333333     0.66666667      1   ! 82

0.50000000     0.35416667     0.64583333      1   ! 83

0.50000000     0.37500000     0.62500000      1   ! 84

0.50000000     0.39583333     0.60416667      1   ! 85

0.50000000     0.41666667     0.58333333      1   ! 86

0.50000000     0.43750000     0.56250000      1   ! 87

0.50000000     0.45833333     0.54166667      1   ! 88

0.50000000     0.47916667     0.52083333      1   ! 89

0.50000000     0.50000000     0.50000000      1   ! 90 L

0.48750000     0.48750000     0.52500000      1   ! 91

0.47500000     0.47500000     0.55000000      1   ! 92

0.46250000     0.46250000     0.57500000      1   ! 93

0.45000000     0.45000000     0.60000000      1   ! 94

0.43750000     0.43750000     0.62500000      1   ! 95

0.42500000     0.42500000     0.65000000      1   ! 96

0.41250000     0.41250000     0.67500000      1   ! 97

0.40000000     0.40000000     0.70000000      1   ! 98

0.38750000     0.38750000     0.72500000      1   ! 99

0.37500000     0.37500000     0.75000000      1   ! 100 K

EOF

pw.x <Si.bands.in> Si.bands.out

cat > Si_band.in << EOF

&BANDS

outdir = '/home/fal/Desktop/Project'

prefix = 'Si',

filband = 'Si_band.dat'

/

EOF

bands.x <Si_band.in> Si_band.out

cat > Si_plotband.in << EOF

Si_band.dat

-15.0 15.0

Si_band.xmgr

Si_band.ps

5.8790

1.0 5.8790

EOF

plotband.x <Si_plotband.in> Si_plotband.out

After running the two bands separately I noticed that the band structures for the two (ibrav 0 and ibrav 2) were totally

difference but in literature i read that the two (both ibrav 0 and ibrav 2) should give the same structure.For Ibrav 2 band structure gave correct structure while ibrav 0 gave wrong structure.

Please what should i do to ensure that the two band structures give the same structure.

Thanks in anticipation

Mukul (talkcontribs)

@Falaye75

Can you send me literature reference that you are pointing to?

Also please go to "Collaborate" tab and sahre your model with support@kogence.com and make support an admin user.

I will take a look. Thanks.

Falaye75 (talkcontribs)

@mukul

I read it some years ago and my lecture also said that we can use ibrav 0 for silicon band structure and still getting the same structure with that of ibav 2. I just did it but I got different band structures, however I did not know where the error emanated from that is why I posted it here for you to help

Mukul (talkcontribs)

@Falaye75, OK. Please create 2 different models on kogence for 2 cases. Run them o kogence. Make sure they are showing different results. Then share both those models using "Collaborate" tab with support@kogence.com and make support an admin user.

I will take a look. thanks.

Falaye75 (talkcontribs)

@mukul

I do not know how to do that

Mukul (talkcontribs)

@Falaye75, please look at demo video on front page:

https://kogence.com/app

Then look at step-by-step guide here:

Category:Quantum Espresso

Falaye75 (talkcontribs)

@mukul

I watched the video and some other things yet I could not get what I needed. Please

what is wrong with my input files for ibrav 0 both scf and band?

What makes ibrav 0 structure differ from ibrav 2 structure?

Ibrav 0 gives direct band gap while ibrav 2 gives indirect band gap. It is kwon that silicon has indirect band gap. What is responsible for this disparity?

You can try and run the program to know what I am talking about.

Thanks

Shaban (talkcontribs)

./ph.sh: 17: .: Can't open ../../../environment_variables

Mukul (talkcontribs)

@Shaban,

Can you give some context? What are you trying to do? Which simulator are you using? Send us the link to the model you are working on. If you need us to look at it then please go to collaborate tab and add support@kogence.com as a collaborator.

Shaban (talkcontribs)

Thank you for your replying

I am try to compute phonon using quantum espresso as a simulator and using phonon example as a model

https://kogence.com/app/jobs/files/list/-1639%5EPhonon_Li2S

Mukul (talkcontribs)

@Shaban

Use following command for sourcing environment variables:

. $ENV_VAR_DIR/environment_variables

Comment out following line in you *.sh input file

#. ../../../environment_variables

Here is a working phonon example on Kogence

Quantum Espresso Phonon Example

Masoudrahbar (talkcontribs)

hello

thanks for your help.

i just dont know how to add files for example my input files or pseudopotentials

I cant see the + sign in files tab.there is just a folder sign in the fourth level

yes

masoudrahbar09@gmail.com

thank you

sorry it seems my connection has a problem. i am checking it right know

No i haven't got it yet.

ok i will send

I just sent

i am at the same page but i have no + sign

i sent a screen shot to your email

exactly. Thanks a lot

I ran the same example program and it started running and then said the visualization is live but when I pressed the visualize button after a while it said Kogence has encountered a script error

this error massage is shown"Unable to connect to visualizer please contact Kogence admin"

can it be because of the slow connection?

but it is running the simulation i think. Refresh it?

ok

now the stop button turned into Run and the visualize became inactive.

it seems everything is done.the following is the last line:

cleaning /tmp/qEspresso-eAYzxxqW1KGsB6T2hzMPHIjUAuIdiufL... /tmp/user107/jobT186: done

the scf is done but this is written above the scf output file. what does it mean?

A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: ip-172-30-0-211 Another transport will be used instead, although this may result in lower performance.

Thank you. just the last question.How can I use more cores in my simulations?

Sure. This is really great. I don't know how to express my thanks to all who contributed to this wonderful project.

Mukul (talkcontribs)

Easiest way to get started is to "Copy" an existing example.

This will create copies of "pseudo" directory and a "run_example.sh" files for you in your own copy.

Then you will click "Files" tab on the top toolbar (third level, towards left side)

Thisn show you a fourth level of toolbar towards left side. There you will click the "+" button to add new files or directories.

Also, if you double click on the run_example.sh, that file would open in a code editor.

You can edit this file to add your own *.in content. Look for a line that says something like: cat > *.in << EOF. This is where *.in file is getting created. You can copy paste your own *.in here. Just be careful not to change the file path for pseudo etc. Leave them as it is.

Are you logged-in?

do you have a gmail ID? we can do a hangout and a screen share.

ok. I will send you an hangout invite.

just sent you a hangout invite

did you get it?

ok, no problem.

why dont you send me an invite at

You should see something like this. See the "+" button in white background in fourth level.

Do you see something like this or not ?

I got an email from you but that is not a hangout invite.

I see. Because you have not yet "Copy" the model.

You are not allowed to change somebody else's model until you make a copy.

First click the "Copy" button and save the model as your own copy.

Does that help?

I am happy I could help. Let me know if there is anything else. I am online.

can you refresh your browser?

that will not break. simulation continues to run even if you close the browser.

that means simulation had already stopped. you can go to "Files" tab. and then double click on titusi_output file to see if any errors happened.

so all your results should be in the results directory.

you can check to make sure everything ran as expected.

this is just a technical issue. its a bug in openIB (open version of infiniband) message reporting. openMPI does get used. Dont worry about that. infiniband is proprietory.

openib is an alternative to infiniband.

Click on the "Settings" button. This will open two sub-tabs on fourth level. One for "Machine" and other for "Software". In the machine sub-tab, you can select any machine you like.

It costs us money, so use judiciously! Feel free to use big machine if you really need it.

You are welcome. I am happy that you find it useful.

Mukul (talkcontribs)

@Masoudrahbar, are your problems resolved?

Xzhang (talkcontribs)

I am trying to run a Lumerical FDTD simulation. After I click "Run", it shows an error message: "Simulation was submitted... RunJob: Error encountered while trying to run simulation: Software commands are not set."

Could you please help solve this problem? Thanks.

I cannot see Lumerical in the software drop down menu. In addition, do I need to provide a license in order to use Lumerical here? I still did no figure out how to run a simulation on your platform...

It seems that the simulation already started, but I don't know how to visualize the status? I tried to click "Visualize" but the screen is black and it shows error message as shown in the photo.

BTW, I checked the machine details. It shows 2 CPUs, 3.75 GiB Memory. I think this is not enough. How can I have more CPUs and Memories?

Centaure99 (talkcontribs)

You need to select Lumerical from Settings->Software dropdown menu.

You will also need to provide the input file name in the empty textbox.

It would be easiest if you "Copy" an existing Lumerical model to just get started. You can then modify the model.

Are you able to run simulation now?

Yes, you will need to be on paid account to get access to commercial software. Please see our pricing page. I am sorry I Did not realize this before.

You can change machine settings by picking different machine from a dropdown menu. You will first need to make a "Copy" before doing any of these things.

Can you report with Visualizer the error on our Forum page? Our engineer will solve it within 24hours.

Pls put that picture there as well.

Mukul (talkcontribs)

@Xzhang, were you able to run Lumerical simulations? Please get in touch with support@kogence.com. We can help you get started.

DILIP (talkcontribs)

Yes,

I am a 2nd year Ph.D student and my area od research is Molecular Dynamics and Simulations of Amino-acids in co-solvents.

So is there any thing related to my area of research..??

I am using GROMACS software to perform the simulations

Mukul (talkcontribs)

@DILIP, please check Software Library. There are many simulation software available on Kogence in that area.

Jyotik (talkcontribs)

i want to build graphene oxide sheet for simulation

Mukul (talkcontribs)

@Jyotik, please send an email to support@kogence.com. We can help you get started.

Visvas (talkcontribs)

It doesn't work. I am trying to run this file ppc_cavity.fsp

I have copied code, I tried to copy individual file also, nothing allow me to run this file.

Mukul (talkcontribs)

@Visvas, please send an email to support@kogene.com. We can help you get started.

Rayguan (talkcontribs)

Hi Gauss, it is me again. I would like to know if we pay 29dollars/month/seat, we get lumerical for free?

so what is 1000 for 20k CPU?

do I need to pay 1k per month? or 29 dollars per month?

but how much CPU credits do I get without paying 1k?

i see

so see if I want to run 100 CPU at the same time, then if I run 10 hours, it is 1000 CPU credits already, correct?

How about this hackthon?

Do I need to pay for the usage during hackthon as well?

okay

what are the challenges? Is that published already?

okay

thanks a lot!

no, industry

so compared to AWS, what is the advantage of using your platform?

I see

no, we don't have cloud license for that

btw, do I need cloud license to run lumerical on your platform?

if we focuses on FDTD

and use lumerical

can we run 100CPU at the same time?

+ 4TB ram?

great, one more question, are you guys going to setup pymeep as well?

recently meep transfromed to python

the problem is that lumerical doesn't support GPUs

do you have any model or solver that use GPUs for FDTD?

i see

it will be great if you can send me a price chart to show the difference between your platform and equivelent AWS price

I just searched EC2 pricnig

and the configuration might be confusing

so it is difficult to understand

I need to persuade my team members to try

200CPU credits are difinitely not enough for us

but we need to estimate the cost based on what you can provide

how much RAM + bandwidth in your platform?

Okay

one more question

because the simulation is more likely limited by the I/O speed between CPUs in the nd

so 100 CPUs might not be necessary faster than 80 CPUs

do you have any performance estimation on this?

like using your system, what is the best configuration, or limitations

I see

so if I want to see this benchmarking result, what should I do?

great, I will try. thanks

okay, we will follow up with you by emails

it is great to know this service platform

Centaure99 (talkcontribs)

No, license fee is separate. Some simulator vendors allow us to provide cloud license. Lumarical does not allow that. Lumerical requires that end user has his/her own license. So you will need to provide the license. We will do all the setup for you and you will receive premium support and discounts on compute infrastructure.

No. You pay $1000 for getting 20k CPU credits. They dont expire. You can use them as you want over time.

Monthly fees of $29/month is fees for our service + our platform licensing.

Free account does not come with any service or simulator setup for customer. With $29/month we will install any software you need, we will resolve any issues you may have and provide support.

Yes.

No. We will provide certain limitted amount that we think is more than enough for hackathon. Hackthon problems will be in 3 levels. As you graduate to higher level, you get more and more free compute power.

topic areas are published in the link I sent you. problem statements will be released on Dec15th.

Are you academic?

If you come from academics/universities than we can offer further discounts.

okay.

Well, our prices are 1/3rd of AWS prices. We get preferential rates because we get them lot of business.

But much more than that. Have you tried setting up Lumrical on AWS? I can gaurantee you that it will take you a lot of effort and time.

Then you will need to setup license server, graphics, security etc.

We can setup any license depending upon your use case.

Yes you can.

FDTD scales better with GPUs comapred to CPUs. So you may get a lot better performance at lower costs with GPUs.

We now got a lot of workload from our paying subscription customers. So we are bit slow on upgraing free codes. But we will do it if you like. If you are a paying customer, we gaurantee 7days turn around with any software you request.

Yes, Dassault System EM solvers support GPU. We have 3 customers using that.

EC2 AWS price is approx 10c/CPU/hr. Plus they charge everything separately. Storage, bandwitdh , RAM. It is very difficult to predict what would be your final cost with AWS.

We charge approx 3c/CPU/hr and all cost inclussive of everything --- storage, bandwidth, RAM. Everything.

For example, look at x1e.32xlarge https://aws.amazon.com/ec2/pricing/on-demand/

This is about 28cents/cpu/hr. My cost is 3cents.

we will do all that for you. We will do perfermance benchamrking with Lumerical. If you dont like, you dont pay anything.

This gets very use case specific. This needs to be done per user basis. That is main reaon for $29/month fees.

You contact mukul@kogence.com with a request to signup for a paid service. We will sign a no obligation agreement with your requirements. Once signed we can set it up and show you benchmarking with your own use cases.

Happy to answer any questions. We will like to have an opportunity to show this to you. I am 100% confident you would love the experience. None of our customers who signed a no-obligation agreement every turned back on us.

Thanks.

Mukul (talkcontribs)

@Rayguan, I suggest you get in touch with our business development team. You can email us at sales@kogence.com or support@kogence.com. We can walk you through detailed pricing comparisons, specs and performance benchmarks.

Aayuu01 (talkcontribs)

Error: ayushkvns@gmail.com is not allowed to execute Matlab

how can i access this model

Mukul (talkcontribs)

@Aayuu01, Please get in touch with us. You need to link a license first to be able to use Matlab.

Masoudrahbar (talkcontribs)

Hi Kogence Community when I run my models with quantum espresso simulator. It gives me the error the pseudopotential is not existent or readable. where should I upload the pseudopotentials? I have tried the files section and also I have created a folder named pseudo and upload the pseudo files in there but none of them works.

Thanks

Mukul (talkcontribs)

@Masoudrahbar, there are several examples on platform that utilize user supllied pseudo potential. For example, look at https://kogence.com/app/jobs/files/view/-316%5EBand_structure_and_charge_density_in_110_plane_of_Si%5E-1983582855%5Erun_example.sh

In the input shell script, you will need to change the path your own pseudo potential directory. Let me know if this works for you.

Mukul (talkcontribs)

@Masoudrahbar, did you manage to get it working for you?

Let me know if you need any further help?

Masoudrahbar (talkcontribs)

yes as I remember It worked but it was very slow.

Mukul (talkcontribs)

@Masoudrahbar,

Do you mean initial time it takes to boot a new machine or do mean actual execution time?

We have done extensive benchmarking against onprem, academic and government clusters. Performance on Kogence is under all circumstances is at least as good as onprem clusters.

If you share your model through Collaborator tab with support@kogence.com, we can take a look and make sure it is configured properly. Please reach out to us if you like us to take a look.

Lucapbelotti (talkcontribs)

How do I delete a model?

Mukul (talkcontribs)

@Lucapbelotti, deleting models functionality is not available as of yet. We are actively discussing that internally and may become available soon. For now, you can make the model private and remove any collaborators, nobody will be able to access it except you.