1
General Questions and Answers / ATK can calaulate Conductivity and Seebeck coefficient
« on: November 25, 2013, 02:39 »
Yes, I get it.
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General Questions and Answers / Re: Can ATK calculate STM?
« on: October 30, 2013, 08:54 »
Thanks a lot!
3
General Questions and Answers / Can ATK calculate STM?
« on: October 14, 2013, 06:28 »
Dear All,
Hello!
I want to know whether the atk can calculate STM (Scanning tunneling microscopy) image or not?
Thanks！
Hello!
I want to know whether the atk can calculate STM (Scanning tunneling microscopy) image or not?
Thanks！
4
General Questions and Answers / Re: About the gate voltage with 0V or without gate pole
« on: September 22, 2013, 08:00 »
The module is fix at the attachments.
5
General Questions and Answers / About the gate voltage with 0V or without gate pole
« on: September 22, 2013, 07:55 »
I have calculated the same module with gate voltage 0V or without gate using atk12.8.2, meanwhile the air layer is 8A.
It uses MultigridSolver, under the same index, to calculate and get the TMR result of the magnetic tunnel junction is 15.66 and 13.20, respectively.
The shape, position, and the existence of the gate voltage has influences on models.
How to percieve software functions on the gate voltage electric field and the results diversity?
Thanks !
It uses MultigridSolver, under the same index, to calculate and get the TMR result of the magnetic tunnel junction is 15.66 and 13.20, respectively.
The shape, position, and the existence of the gate voltage has influences on models.
How to percieve software functions on the gate voltage electric field and the results diversity?
Thanks !
6
Installation and License Questions / Re: ATK parallel with more than 100% CPU
« on: September 5, 2013, 07:44 »
First of all, thanks for your reply!
I understand what you mean.
But here, this node has 16 core, but only less than 8 core for each job was permitted in the lab. And we need submit other vasp jobs on it.
The internet manager and other students are disagree with that I use all the 16 core resource.
Can you understand it?
I think maybe I can do some setting to make the atk job occupy only 4 core. Can I do it?
I understand what you mean.
But here, this node has 16 core, but only less than 8 core for each job was permitted in the lab. And we need submit other vasp jobs on it.
The internet manager and other students are disagree with that I use all the 16 core resource.
Can you understand it?
I think maybe I can do some setting to make the atk job occupy only 4 core. Can I do it?
7
Installation and License Questions / Re: ATK parallel with more than 100% CPU
« on: September 4, 2013, 07:42 »
Thanks！
Then, how to resolve it?
Then, how to resolve it?
8
Installation and License Questions / ATK parallel with more than 100% CPU
« on: September 3, 2013, 09:05 »
Dear All,
Hello!
I finish the installation of atk 12.8 with a floating license.
The parallel test with test_mpi is normal when submit it with mpich2. It show 3 slave and 1 master when 4 cpu is occupied.
But there is still a problem there: it will occupy more than 100% cpu.
You can see that as list below that there are four atkpython processes , but it will occupy all the cpu of this node when I submit 1 atk job with four cpu.
[root@hn test]# /share/appr/mpich2-1.5/bin/mpiexec -n 4 atkpython zigzag.py > 3.out&
[root@hn test]# top
top - 17:31:15 up 32 days, 7:03, 3 users, load average: 0.88, 3.29, 3.59
Tasks: 617 total, 5 running, 612 sleeping, 0 stopped, 0 zombie
Cpu0 : 89.4%us, 9.3%sy, 0.0%ni, 1.3%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu1 : 89.8%us, 9.3%sy, 0.0%ni, 0.8%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu2 : 84.9%us, 8.4%sy, 0.0%ni, 6.7%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu3 : 79.2%us, 10.6%sy, 0.0%ni, 10.2%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu4 : 84.2%us, 10.3%sy, 0.0%ni, 5.6%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu5 : 83.5%us, 10.7%sy, 0.0%ni, 5.8%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu6 : 86.9%us, 8.5%sy, 0.0%ni, 4.7%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu7 : 76.9%us, 10.3%sy, 0.0%ni, 12.8%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu8 : 85.5%us, 11.5%sy, 0.0%ni, 3.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu9 : 85.5%us, 11.5%sy, 0.0%ni, 3.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu10 : 89.8%us, 9.3%sy, 0.0%ni, 0.8%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu11 : 86.1%us, 10.9%sy, 0.0%ni, 2.9%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu12 : 89.4%us, 10.6%sy, 0.0%ni, 0.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu13 : 83.1%us, 11.4%sy, 0.0%ni, 5.5%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu14 : 85.0%us, 10.7%sy, 0.0%ni, 4.3%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu15 : 81.4%us, 10.1%sy, 0.0%ni, 8.4%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Mem: 65944340k total, 62385596k used, 3558744k free, 423196k buffers
Swap: 131071992k total, 0k used, 131071992k free, 56208136k cached
PID USER PR NI VIRT RES SHR S %CPU %MEM TIME+ COMMAND
22376 root 20 0 1565m 224m 20m R 582.4 0.3 0:31.53 atkpython_exec
22375 root 20 0 1564m 212m 20m R 482.8 0.3 0:27.39 atkpython_exec
22374 root 20 0 1567m 197m 21m R 231.7 0.3 0:16.42 atkpython_exec
22377 root 20 0 1565m 198m 20m R 213.6 0.3 0:19.59 atkpython_exec
18990 liuwei 20 0 1020m 4944 1784 S 0.8 0.0 0:38.83 lmx-serv
4466 root 20 0 266m 19m 4536 S 0.4 0.0 1:20.49 gnome-screensav
22364 root 20 0 25516 1436 1176 S 0.4 0.0 0:00.01 mpiexec
22378 root 20 0 15484 1688 964 R 0.4 0.0 0:00.26 top
1 root 20 0 19396 1564 1256 S 0.0 0.0 0:01.97 init
2 root 20 0 0 0 0 S 0.0 0.0 0:00.01 kthreadd
Please give me some suggestions, thanks a lot!
Hello!
I finish the installation of atk 12.8 with a floating license.
The parallel test with test_mpi is normal when submit it with mpich2. It show 3 slave and 1 master when 4 cpu is occupied.
But there is still a problem there: it will occupy more than 100% cpu.
You can see that as list below that there are four atkpython processes , but it will occupy all the cpu of this node when I submit 1 atk job with four cpu.
[root@hn test]# /share/appr/mpich2-1.5/bin/mpiexec -n 4 atkpython zigzag.py > 3.out&
[root@hn test]# top
top - 17:31:15 up 32 days, 7:03, 3 users, load average: 0.88, 3.29, 3.59
Tasks: 617 total, 5 running, 612 sleeping, 0 stopped, 0 zombie
Cpu0 : 89.4%us, 9.3%sy, 0.0%ni, 1.3%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu1 : 89.8%us, 9.3%sy, 0.0%ni, 0.8%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu2 : 84.9%us, 8.4%sy, 0.0%ni, 6.7%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu3 : 79.2%us, 10.6%sy, 0.0%ni, 10.2%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu4 : 84.2%us, 10.3%sy, 0.0%ni, 5.6%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu5 : 83.5%us, 10.7%sy, 0.0%ni, 5.8%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu6 : 86.9%us, 8.5%sy, 0.0%ni, 4.7%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu7 : 76.9%us, 10.3%sy, 0.0%ni, 12.8%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu8 : 85.5%us, 11.5%sy, 0.0%ni, 3.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu9 : 85.5%us, 11.5%sy, 0.0%ni, 3.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu10 : 89.8%us, 9.3%sy, 0.0%ni, 0.8%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu11 : 86.1%us, 10.9%sy, 0.0%ni, 2.9%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu12 : 89.4%us, 10.6%sy, 0.0%ni, 0.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu13 : 83.1%us, 11.4%sy, 0.0%ni, 5.5%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu14 : 85.0%us, 10.7%sy, 0.0%ni, 4.3%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Cpu15 : 81.4%us, 10.1%sy, 0.0%ni, 8.4%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st
Mem: 65944340k total, 62385596k used, 3558744k free, 423196k buffers
Swap: 131071992k total, 0k used, 131071992k free, 56208136k cached
PID USER PR NI VIRT RES SHR S %CPU %MEM TIME+ COMMAND
22376 root 20 0 1565m 224m 20m R 582.4 0.3 0:31.53 atkpython_exec
22375 root 20 0 1564m 212m 20m R 482.8 0.3 0:27.39 atkpython_exec
22374 root 20 0 1567m 197m 21m R 231.7 0.3 0:16.42 atkpython_exec
22377 root 20 0 1565m 198m 20m R 213.6 0.3 0:19.59 atkpython_exec
18990 liuwei 20 0 1020m 4944 1784 S 0.8 0.0 0:38.83 lmx-serv
4466 root 20 0 266m 19m 4536 S 0.4 0.0 1:20.49 gnome-screensav
22364 root 20 0 25516 1436 1176 S 0.4 0.0 0:00.01 mpiexec
22378 root 20 0 15484 1688 964 R 0.4 0.0 0:00.26 top
1 root 20 0 19396 1564 1256 S 0.0 0.0 0:01.97 init
2 root 20 0 0 0 0 S 0.0 0.0 0:00.01 kthreadd
Please give me some suggestions, thanks a lot!
9
Installation and License Questions / Re: there is no lmx-serv-quantum file in atk12.2.0/license directory
« on: June 5, 2012, 03:06 »
Thanks a lot！
I will try it.
I will try it.
10
Installation and License Questions / there is no lmx-serv-quantum file in atk12.2.0/license directory
« on: June 1, 2012, 05:02 »
Hello!
I download the atk12.2.0 and finish the installation successfully.
But I find that there is no lmx-serv-quantum file in atk12.2.0/license directory.
How to run the ./lmx-serv-quantum -b -l license.lic -lf lmxserver.log command?
How to deal with it?
Thanks!
I download the atk12.2.0 and finish the installation successfully.
But I find that there is no lmx-serv-quantum file in atk12.2.0/license directory.
How to run the ./lmx-serv-quantum -b -l license.lic -lf lmxserver.log command?
How to deal with it?
Thanks!
11
General Questions and Answers / Re: How about the cpu time cost when calculate by ATK 10.8 with 4 cores or 8 cores?
« on: August 18, 2010, 05:12 »
I get it, thanks a lot!!
12
General Questions and Answers / Re: How about the cpu time cost when calculate by ATK 10.8 with 4 cores or 8 cores?
« on: August 16, 2010, 10:34 »
Thanks!
1. How about the graphene?
2. How about the Ag double electrode device with a small molecule?
1. How about the graphene?
2. How about the Ag double electrode device with a small molecule?
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General Questions and Answers / How about the cpu time cost when calculate by ATK 10.8 with 4 cores or 8 cores?
« on: August 16, 2010, 03:11 »
I want to know how long I can save when I calculate one 800-atom system by ATK 10.8 with 8 cores instead of 4 cores.
40% or 50% or others?
Thanks!
40% or 50% or others?
Thanks!
14
General Questions and Answers / Re: What is the minimum of electrode Voltages
« on: May 28, 2010, 05:53 »
Thanks for your reply!
15
General Questions and Answers / What is the minimum of electrode Voltages
« on: May 27, 2010, 03:20 »
Can I calculate the properties under 0.00001 V?
I want to know the minimum between left electrode voltage and right electrode voltage, thanks!
I want to know the minimum between left electrode voltage and right electrode voltage, thanks!
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