How to compile VASP - Revision history

Wcash: fixed wget links for hashed image directories

2010-01-28T03:43:32Z

fixed wget links for hashed image directories

← Older revision		Revision as of 03:43, 28 January 2010
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	rm makefile		rm makefile
	wget http://micro.stanford.edu/mediawiki~~-1.11.0~~/images/Vasp.4.lib_makefile.mc-cc.txt -O Makefile		wget http://micro.stanford.edu/mediawiki/images/4/40/Vasp.4.lib_makefile.mc-cc.txt -O Makefile
	make clean		make clean
	make		make
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	rm makefile		rm makefile
	wget http://micro.stanford.edu/mediawiki~~-1.11.0~~/images/Vasp.4.6_makefile.mc-cc.txt -O Makefile		wget http://micro.stanford.edu/mediawiki/images/8/8f/Vasp.4.6_makefile.mc-cc.txt -O Makefile
	make clean		make clean
	make		make
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	rm makefile		rm makefile
	wget http://micro.stanford.edu/mediawiki~~-1.11.0~~/images/Vasp.4.lib_makefile.wcr.txt -O Makefile		wget http://micro.stanford.edu/mediawiki/images/1/1a/Vasp.4.lib_makefile.wcr.txt -O Makefile
	make clean		make clean
	make		make
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	rm makefile		rm makefile
	wget http://micro.stanford.edu/mediawiki~~-1.11.0~~/images/Vasp.4.6_makefile.wcr.txt -O Makefile		wget http://micro.stanford.edu/mediawiki/images/e/e4/Vasp.4.6_makefile.wcr.txt -O Makefile
	make clean		make clean
	make		make
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	rm makefile		rm makefile
	wget http://micro.stanford.edu/mediawiki~~-1.11.0~~/images/Vasp.4.lib_makefile.wcr-intel.txt -O Makefile		wget http://micro.stanford.edu/mediawiki/images/3/3c/Vasp.4.lib_makefile.wcr-intel.txt -O Makefile
	make clean		make clean
	make		make
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	rm makefile		rm makefile
	wget http://micro.stanford.edu/mediawiki~~-1.11.0~~/images/Vasp.4.6_makefile.wcr-intel.txt -O Makefile		wget http://micro.stanford.edu/mediawiki/images/c/c5/Vasp.4.6_makefile.wcr-intel.txt -O Makefile
	make clean		make clean
	make		make
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	rm makefile		rm makefile
	wget http://micro.stanford.edu/mediawiki~~-1.11.0~~/images/Vasp.4.lib_makefile.su-ahpcrc.txt -O Makefile		wget http://micro.stanford.edu/mediawiki/images/9/92/Vasp.4.lib_makefile.su-ahpcrc.txt -O Makefile
	make clean		make clean
	make		make
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	rm makefile		rm makefile
	wget http://micro.stanford.edu/mediawiki~~-1.11.0~~/images/Vasp.4.6_makefile.su-ahpcrc.txt -O Makefile		wget http://micro.stanford.edu/mediawiki/images/9/9f/Vasp.4.6_makefile.su-ahpcrc.txt -O Makefile
	make clean		make clean
	make		make

Correaa: added intel vasp official instructions

2009-01-20T21:39:11Z

added intel vasp official instructions

← Older revision		Revision as of 21:39, 20 January 2009
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	[[VASP Computing Bulk Modulus of ZrO2]]		[[VASP Computing Bulk Modulus of ZrO2]]

			=== Intel MKL instructions ===

			There are "official" instructions to compile VASP with the Intel Compiler family, named [http://www.intel.com/support/performancetools/libraries/mkl/sb/CS-028850.htm Using Intel MKL in VASP]. Those instructions are unrelated with the present instructions but can be a good reference for future builds.

Caiwei: moved test cases to separate pages

2008-12-31T21:18:28Z

moved test cases to separate pages

Show changes

Caiwei: /* VASP on SU-AHPCRC */

2008-12-31T04:12:10Z

VASP on SU-AHPCRC

← Older revision		Revision as of 04:12, 31 December 2008
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	=== VASP on SU-AHPCRC ===		=== VASP on SU-AHPCRC ===

	The procecure is similar to that on WCR. First, we choose the <tt>~~mvapich_intel~~-0.~~9.9~~</tt> compiler by		The procecure is similar to that on WCR. First, we choose the <tt>mvapich2_intel-1.2</tt> compiler by

	$ mpi-selector --set ~~mvapich_intel~~-0.~~9.9~~		$ mpi-selector --set mvapich2_intel-1.2

	Now you need to log-out of the cluster and log-in again to have the MPI library paths correctly set up. Next Go to the vasp.4.lib/ directory and execute the following commands.		Now you need to log-out of the cluster and log-in again to have the MPI library paths correctly set up. Next Go to the vasp.4.lib/ directory and execute the following commands.

Caiwei: /* VASP on SU-AHPCRC */

2008-11-15T03:19:54Z

VASP on SU-AHPCRC

← Older revision		Revision as of 03:19, 15 November 2008
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	\|-		\|-
	\| 1		\| 1
	\| 32 (seconds)		\| 40 (seconds)
	\|-		\|-
	\| 2		\| 2
	\| 23 (seconds)		\| 28 (seconds)
	\|-		\|-
	\| 4		\| 4
	\| 19 (seconds)		\| 27 (seconds)
	\|-		\|-
	\| 6		\| 6
	\| 28 (seconds)		\| 29 (seconds)
	\|-		\|-
	\| 8		\| 8
	\| 28 (seconds)		\| 31 (seconds)
	\|-		\|-
	\| 16		\| 16
	\| ~~203~~ (seconds)		\| 215 (seconds)
	\|}		\|}

Caiwei: /* VASP on SU-AHPCRC */

2008-11-14T22:04:48Z

VASP on SU-AHPCRC

← Older revision		Revision as of 22:04, 14 November 2008
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	\|}		\|}

	<font color="darkred">'''A Word of Caution'''</font>: Make sure to run a few test cases to confirm your executable not only runs but produces the correct numerical results. For example, we have found that on su-ahpcrc, function BRMIX (broyden.f) was giving serious errors. This was solved by changing the compilation options to "OFLAG=-O1 -mtune core2 -axW -unroll".		<font color="darkred">'''A Word of Caution'''</font>: Make sure to run a few test cases to confirm your executable not only runs but produces the correct numerical results. For example, we have found that on su-ahpcrc, function BRMIX (broyden.f) was giving serious errors. This was solved by changing the compilation options to "OFLAG=-O1 -mtune core2 -axW -unroll", and by changing "ICHARG = 0" to "ICHARG = 2" in INCAR. ("ICHARG=2" is the default when "ISTART=0" or if there are no CHG, CHGCAR, WAVECAR files in the folder.)

	=== Computing Bulk Modulus of Au ===		=== Computing Bulk Modulus of Au ===

Caiwei: /* Computing Bulk Modulus of Au */

2008-11-14T21:47:11Z

Computing Bulk Modulus of Au

← Older revision		Revision as of 21:47, 14 November 2008
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			You will need the following two files to do this calculation in parallel on SU-AHPCRC:
			[[media:auto.B.par.Au.txt \| auto.B.par]] and
			[[media:B.pbs.Au.txt \| B.pbs]].

	=== Computing Bulk Modulus of ZrO2 ===		=== Computing Bulk Modulus of ZrO2 ===

Caiwei: /* VASP on SU-AHPCRC */

2008-11-14T20:43:01Z

VASP on SU-AHPCRC

← Older revision		Revision as of 20:43, 14 November 2008
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	=== VASP on SU-AHPCRC ===		=== VASP on SU-AHPCRC ===

	[[media:vasp.4.6_makefile.su-ahpcrc.txt‎ \| vasp.4.6/makefile.su-ahpcrc]]
	[[media:vasp.4.lib_makefile.su-ahpcrc.txt‎ \| vasp.4.lib/makefile.su-ahpcrc]]

	The procecure is similar to that on WCR. First, we choose the <tt>mvapich_intel-0.9.9</tt> compiler by		The procecure is similar to that on WCR. First, we choose the <tt>mvapich_intel-0.9.9</tt> compiler by

Caiwei at 20:39, 14 November 2008

2008-11-14T20:39:23Z

← Older revision		Revision as of 20:39, 14 November 2008
Line 150:		Line 150:

	=== VASP on SU-AHPCRC ===		=== VASP on SU-AHPCRC ===

			[[media:vasp.4.6_makefile.su-ahpcrc.txt‎ \| vasp.4.6/makefile.su-ahpcrc]]
			[[media:vasp.4.lib_makefile.su-ahpcrc.txt‎ \| vasp.4.lib/makefile.su-ahpcrc]]

	The procecure is similar to that on WCR. First, we choose the <tt>mvapich_intel-0.9.9</tt> compiler by		The procecure is similar to that on WCR. First, we choose the <tt>mvapich_intel-0.9.9</tt> compiler by

Caiwei: /* VASP on SU-AHPCRC */

2008-11-14T20:26:29Z

VASP on SU-AHPCRC

← Older revision		Revision as of 20:26, 14 November 2008
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	\|-		\|-
	\| 1		\| 1
	\| 40 (seconds)		\| 32 (seconds)
	\|-		\|-
	\| 2		\| 2
	\| 29 (seconds)		\| 23 (seconds)
	\|-		\|-
	\| 4		\| 4
	\| 24 (seconds)		\| 19 (seconds)
	\|-		\|-
	\| 6		\| 6
	\| 33 (seconds)		\| 28 (seconds)
	\|-		\|-
	\| 8		\| 8
	\| ~~(cannot~~ ~~run~~)		\| 28 (seconds)
			\|-
			\| 16
			\| 203 (seconds)
	\|}		\|}

	<font color="darkred">'''A Word of Caution'''</font>: Make sure to run a few test cases to confirm your executable not only runs but produces the correct numerical results. For example, we have found that on su-ahpcrc, function BRMIX (broyden.f) was giving serious errors. This was ~~(temporarily)~~ solved by ~~lowering~~ the ~~optimization~~ ~~level~~ to -O1.		<font color="darkred">'''A Word of Caution'''</font>: Make sure to run a few test cases to confirm your executable not only runs but produces the correct numerical results. For example, we have found that on su-ahpcrc, function BRMIX (broyden.f) was giving serious errors. This was solved by changing the compilation options to "OFLAG=-O1 -mtune core2 -axW -unroll".

	=== Computing Bulk Modulus of Au ===		=== Computing Bulk Modulus of Au ===