From cur Wed Jan 1 00:56:13 2003 From: cur (Alessandro Curioni) Date: Wed, 1 Jan 2003 00:56:13 +0100 Subject: [CPMD-list] Happy New Year! Message-ID: <200212312356.AAA20746@cpmd.org> Happy New Year to the CPMD community!!!!!!! The CPMD team. From dut_liuxin at yahoo.com.cn Wed Jan 1 16:03:19 2003 From: dut_liuxin at yahoo.com.cn (=?gb2312?q?Xin=20Liu?=) Date: Wed, 1 Jan 2003 23:03:19 +0800 (CST) Subject: [CPMD-list] Is the test parallized? In-Reply-To: <200301011101.MAA19276@cpmd.org> Message-ID: <20030101150319.14371.qmail@web15101.mail.bjs.yahoo.com> Happy new year to everybody! I have compiled CPMD with PC-PGI-MPI successfully. When I tried the tests from CPMD.org with: mpirun -np 2 cpmd.x w32_pbe.wf >wf.out I found that the job was executed twice and all the output is put to wf.out. I don't know why. Can anybody give me a reasonable reason? Or solution? Sincerely yours Xin, Liu _________________________________________________________ Do You Yahoo!? "????????2??7??????????????????" http://cn.travel.yahoo.com/ From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Thu Jan 2 01:55:55 2003 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Thu, 02 Jan 2003 01:55:55 +0100 Subject: [CPMD-list] Is the test parallized? In-Reply-To: <20030101150319.14371.qmail@web15101.mail.bjs.yahoo.com> Message-ID: <200301020056.h020tta28773@yello.theochem.ruhr-uni-bochum.de> On Wed, 1 Jan 2003 23:03:19 +0800 (CST) =?gb2312?q?Xin=20Liu?= wrote: > Happy new year to everybody! > > I have compiled CPMD with PC-PGI-MPI successfully. > When I tried the tests from CPMD.org with: > > mpirun -np 2 cpmd.x w32_pbe.wf >wf.out ^^^^^^ if you do not specify the full path to the parallel executable, you most likely ran an (serial) executable which was still in your search path (which will in fact give you twice the output). try: mpirun -np 2 $HOME/full/path/to/build/dir/cpmd.x w32_pbe.wf >wf.out hope this helps, axel kohlmeyer. p.s.: if you run on multiple hosts (i assume you're using lam) you also either have to explicitly export PP_LIBRARY_PATH with the -x flag (see the mpirun manpage) or set it on the command line (see the cpmd manual). otherwise the executable on the 'remote' hosts will not find its pseudopotentials. > > I found that the job was executed twice and all the > output is put to wf.out. I don't know why. > > Can anybody give me a reasonable reason? Or solution? > > Sincerely yours > > Xin, Liu > > _________________________________________________________ > Do You Yahoo!? > "????????2??7??????????????????" > http://cn.travel.yahoo.com/ > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://www.cpmd.org/mailman/listinfo/cpmd-list > -- ======================================================================= Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From rjsa at mail.shcnc.ac.cn Thu Jan 2 15:40:40 2003 From: rjsa at mail.shcnc.ac.cn (Rongjian Sa) Date: Thu, 2 Jan 2003 22:40:40 +0800 Subject: [CPMD-list] how to treat with the trajectory file in MD run Message-ID: <200301030637.h036bJkd028955@mail.shcnc.ac.cn> Dear Everyone: I want to know how to treat with the trajectory file after the MD run. For MD calculation, the information which obtained from trajectory seems very important. And there are many other MD programs that can give the graphic results of trajectory file. So I wander if you can tell me where I can find the same program? Any help of you will be greatly appreciated! Thank you! Sincerely yours, Rongjian -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20030102/97971b6a/attachment.html From rjsa at mail.shcnc.ac.cn Sat Jan 4 04:26:42 2003 From: rjsa at mail.shcnc.ac.cn (Rongjian Sa) Date: Sat, 4 Jan 2003 11:26:42 +0800 Subject: [CPMD-list] how to convert the TRAJECTORY file of CPMD Message-ID: <200301040323.EAB06826@internet-fence.zurich.ihost.com> Dear Everyone, I wander if who can send me the program which can convert the TRAJECTORY file into the format readable by GopenMol. It is very important to analysis the TRAJECTORY files when the MD calculation was performed. But the unconverted files seems no sense to me. So I want to know where I can find this type program. I will great appreciate your kind help! Sincerely, Rongjian -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20030104/5b925cae/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: image/gif Size: 418 bytes Desc: not available Url : http://cpmd.org/pipermail/cpmd-list/attachments/20030104/5b925cae/attachment.gif From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Sat Jan 4 15:03:19 2003 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Sat, 04 Jan 2003 15:03:19 +0100 Subject: [CPMD-list] how to convert the TRAJECTORY file of CPMD In-Reply-To: <200301040323.EAB06826@internet-fence.zurich.ihost.com> Message-ID: <200301041403.h04E3Jv05926@yello.theochem.ruhr-uni-bochum.de> On Sat, 4 Jan 2003 11:26:42 +0800 "Rongjian Sa" wrote: > > Dear Everyone, > I wander if who can send me the program which can convert the > TRAJECTORY file into the format readable by GopenMol. It is > very important to analysis the TRAJECTORY files when the MD > calculation was performed. But the unconverted files seems no sense > to me. So I want to know where I can find this type program. I will > great appreciate your kind help! > Sincerely, > Rongjian > hello rongjian, you could try the attached perl script to convert the trajectory file into an xyz-movie. i don't know, if gopenmol can read those, but you can also use this perl-script as a starting point for writing your own program to convert the trajectory file to a more suitable format. also, depending on the problem your are investigating, you might have to postprocess the trajectory date anyways. cheers, axel kohlmeyer. -- ======================================================================= Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de ======================================================================= If you make something idiot-proof, the universe creates a better idiot. -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: application/octet-stream Size: 5041 bytes Desc: traj2xyz.pl Url : http://cpmd.org/pipermail/cpmd-list/attachments/20030104/843b1331/attachment.obj From lghiring at science.uva.nl Mon Jan 13 16:00:40 2003 From: lghiring at science.uva.nl (luca) Date: Mon, 13 Jan 2003 16:00:40 +0100 Subject: [CPMD-list] (internal) stress tensor calculation Message-ID: <3E22D498.5C21A132@science.uva.nl> Dear Everyone, I am concerned in NPT calculations with a liquid sample. Working with a low cut-off (35Ry and smoothing parameters 40 6 25, wishing an effective cutoff at 25Ry), I would have liked to verify the pressure with a wavefunction optimization (NVT, fixed cell) after equilibration. It turned out that the external/internal pressure indicated in a NPT md run is always higher than the converged value for static optimization in NVT. Furthermore the value to which the pressure is converging in NPT (increasing the cutoff) does not seem to be the same as NVT. I do normally operate as this: I take some snapshots from the equilibrated trajectory in NPT and I optimize the wavefuntion in those configuration at different cutoffs, with the statement STRESS TENSOR 1. A typical input file for that looks like: &CPMD OPTI WAVE STORE 10 RESTFILE 5 TIMESTEP 5 EMASS 1000 MAXSTEP 30000 STRESS TENSOR 1 &END &SYSTEM SYMMETRY 14 CELL 21.352719 1. 1. 0.5 0.5 0.5 CUTOFF 25. &END The behavior of calculated pressure vs. cutoff is roughfly always the same, decreasing from 25 to 35 Ry , then increasing till 85, then it starts to oscillate around a possible converged value. The distance from the NPT value and the relative distances at different cutoffs stay, with good approximation, the same. This last fact suggest me a sort of sistematic error in the calculation of the stress tensor. Furthemore, it appears that, when imposing an external pressure in NPT, the system is equilibrating indeed toward some pressure, the exact value of which is puzzling me at the moment. Looking into the code, it seems that the calculation of the stress is carried out always in the subroutine STRESS, but I am not able to determine wether the parameter passed are the same in NPT or in NVT. Have anyone noticed strange behaviors in calculating the pressure? Why, optimizing the wavefunction in NPT, the stress tensor is not calculated? Looking into the code I found a (hidden) statement one can use in &CPMD...&END, that is CLASSTRESS: how does it differ from STRESS TENSOR? Regards, Luca Ghiringhelli. From rjsa at mail.shcnc.ac.cn Wed Jan 15 03:12:04 2003 From: rjsa at mail.shcnc.ac.cn (Rongjian Sa) Date: Wed, 15 Jan 2003 10:12:4 +0800 Subject: [CPMD-list] how to get Gibbs Free Energy and Entropy from CPMD calculation Message-ID: <200301150208.DAA07726@internet-fence.zurich.ihost.com> Dear Everyone, I want to know how to get Gibbs Free Energy and Entropy from CPMD calculation. For other program, the Gibbs Free Energy can be got from frequency calculation or molecular dynamics simulation. But I can not get the same energy information when I attempt run MD and Vibrational Analysis and Free Energy Calculation. So I wander if who can tell me how to get them by CPMD calculation? Any kind help and advice of you will be greatly appreciated! Thank you! Sincerely, Rongjian Sa -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20030115/40edee0c/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: image/gif Size: 418 bytes Desc: not available Url : http://cpmd.org/pipermail/cpmd-list/attachments/20030115/40edee0c/attachment.gif From jwh at science.uva.nl Wed Jan 15 11:25:37 2003 From: jwh at science.uva.nl (Jan-Willem Handgraaf) Date: Wed, 15 Jan 2003 11:25:37 +0100 Subject: [CPMD-list] how to get Gibbs Free Energy and Entropy from CPMD calculation In-Reply-To: <200301150208.DAA07726@internet-fence.zurich.ihost.com> References: <200301150208.DAA07726@internet-fence.zurich.ihost.com> Message-ID: <200301151125.37677.jwh@science.uva.nl> On Wednesday 15 January 2003 03:12, Rongjian Sa wrote: > Dear Everyone, > I want to know how to get Gibbs Free Energy and Entropy from CPMD > calculation. For other program, the Gibbs Free Energy can be got from > frequency calculation or molecular dynamics simulation. But I can not get > the same energy information when I attempt run MD and Vibrational Analysis > and Free Energy Calculation. So I wander if who can tell me how to get them > by CPMD calculation? Any kind help and advice of you will be greatly > appreciated! Dear Rongjian Sa, For gas-phase calculations, this in principle possible from a 'vibrational analysis' run with CPMD. However, you have to develop your own program to obtain from the molecular vibrations and atomic masses the zero-point energy, internal energy, and entropy corrections. To my knowledge this is not in the CPMD-code. For constraint MD with CPMD it is more straightforward since then you can simply integrate the force along the reaction path to obtain the free energy profile. Note that this energy does not contain the zero-point energy correction, since the atoms are treated classically. Hope this helps somewhat. Sincerely, Jan-Willem -- Jan-Willem Handgraaf Department of Chemical Engineering University of Amsterdam Nieuwe Achtergracht 166 1018 WV Amsterdam The Netherlands Room: C6.18 Tel: +31-20-5256492 Fax: +31-20-5255604 Email: jwh at science.uva.nl From rjsa at mail.shcnc.ac.cn Mon Jan 20 03:41:12 2003 From: rjsa at mail.shcnc.ac.cn (Rongjian Sa) Date: Mon, 20 Jan 2003 10:41:12 +0800 Subject: [CPMD-list] help Message-ID: <001901c2c02d$660a5650$cf137fca@pc26> Dear CPMD developers: I have found CPMD3.7 can not work well when I try to calculate ELF properties combined with GEOMETRY optimization. The program can not finish normally. It has waited at the last step. But the early CPMD edition can solve this problem. Also I have get the error message when I use CPMD3.7 calculate the orbital information. The input and output files are listed as bottom. However, CPMD3.5 has no such a problem. So I wander if who can tell me how to solve it? Thank you and with best wishes! Sincerely yours, Rongjian &CPMD RESTART WAVEFUNCTION COORDINATES CELL LATEST KOHN-SHAM ENERGIES 3 RHOOUT BANDS 3 17 18 19 STRUCTURE BONDS ANGLES MAXSTEP 2500 ELF &END ************ *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 2410872 kBYTES *** LSCR= 1273641 NSTATE+IMAGP*NAX+MAX(2*NGWK,LR=273044668 LSCR= 1273629 NSTATE+IMAGP*NAX+MAX(2*NGWK,LR=273044668 PROGRAM STOPS IN SUBROUTINE UPDRHO| SCRATCH ARRAY TOO SMALL [PROC= 1] LSCR= 1273547 NSTATE+IMAGP*NAX+MAX(2*NGWK,LR=273044668 PROGRAM STOPS IN SUBROUTINE UPDRHO| SCRATCH ARRAY TOO SMALL [PROC= 2] PROGRAM STOPS IN SUBROUTINE UPDRHO| SCRATCH ARRAY TOO SMALL [PROC= 3] EWALD SUM IN REAL SPACE OVER 1* 1* 1 CELLS ***************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20030120/53eaf43a/attachment.html From proffess at mail.ru Tue Jan 21 08:29:41 2003 From: proffess at mail.ru (Sergey) Date: Tue, 21 Jan 2003 10:29:41 +0300 Subject: [CPMD-list] Compiling CPMD on dual-pc with ifc Message-ID: Dear All, I would like to compile new CPMD code on dual-pc-athlon using ifc compiler. What I must add in Makefile? What I must use: mpi, mpi2 or lam-mpi? Thanks, Sergey From sttp_komin at hotmail.com Wed Jan 22 13:57:25 2003 From: sttp_komin at hotmail.com (sttp komin) Date: Wed, 22 Jan 2003 19:57:25 +0700 Subject: [CPMD-list] How to compile CPMD code on Pc-Linux using compiler g77 or other free f90? Message-ID: Dear All, I would like to compile CPMD code on Pc-Linux Redhat 7.3 By using compiler g77 or other compiler which is free for using (I do not have a commercial compiler). What I must add in Makefile? or any suggestion about Free compiler fortran90 to compile source code. Thank you and with best wishes! Sincerely yours, Sittipong Komin _________________________________________________________________ Protect your PC - get McAfee.com VirusScan Online http://clinic.mcafee.com/clinic/ibuy/campaign.asp?cid=3963 From hutter at pci.unizh.ch Wed Jan 22 19:50:48 2003 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Wed, 22 Jan 2003 19:50:48 +0100 (MET) Subject: [CPMD-list] help In-Reply-To: <001901c2c02d$660a5650$cf137fca@pc26> References: <001901c2c02d$660a5650$cf137fca@pc26> Message-ID: Hi This should fix the problem: in file "store.inc" at line 132 change the parameter MROUT to PARAMETER (MROUT=7) regards Juerg ---------------------------------------------------------- Juerg Hutter Phone : ++41 1 635 4491 Physical Chemistry Institute FAX : ++41 1 635 6838 University of Zurich E-mail: hutter at pci.unizh.ch Winterthurerstrasse 190 CH-8057 Zurich, Switzerland ---------------------------------------------------------- On Mon, 20 Jan 2003, Rongjian Sa wrote: > Dear CPMD developers: > > I have found CPMD3.7 can not work well when I try to calculate ELF properties combined with GEOMETRY optimization. The program can not finish normally. It has waited at the last step. But the early CPMD edition can solve this problem. Also I have get the error message when I use CPMD3.7 calculate the orbital information. The input and output files are listed as bottom. However, CPMD3.5 has no such a problem. So I wander if who can tell me how to solve it? > > Thank you and with best wishes! > > Sincerely yours, > Rongjian > > &CPMD > RESTART WAVEFUNCTION COORDINATES CELL LATEST > KOHN-SHAM ENERGIES > 3 > RHOOUT BANDS > 3 > 17 > 18 > 19 > > STRUCTURE BONDS ANGLES > MAXSTEP > 2500 > ELF > &END > ************ > > *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 2410872 kBYTES *** > LSCR= 1273641 NSTATE+IMAGP*NAX+MAX(2*NGWK,LR=273044668 > LSCR= 1273629 NSTATE+IMAGP*NAX+MAX(2*NGWK,LR=273044668 > > > PROGRAM STOPS IN SUBROUTINE UPDRHO| SCRATCH ARRAY TOO SMALL [PROC= 1] > LSCR= 1273547 NSTATE+IMAGP*NAX+MAX(2*NGWK,LR=273044668 > > > PROGRAM STOPS IN SUBROUTINE UPDRHO| SCRATCH ARRAY TOO SMALL [PROC= 2] > > > PROGRAM STOPS IN SUBROUTINE UPDRHO| SCRATCH ARRAY TOO SMALL [PROC= 3] > EWALD SUM IN REAL SPACE OVER 1* 1* 1 CELLS > > ***************** From hutter at pci.unizh.ch Wed Jan 22 19:56:32 2003 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Wed, 22 Jan 2003 19:56:32 +0100 (MET) Subject: [CPMD-list] How to compile CPMD code on Pc-Linux using compiler g77 or other free f90? In-Reply-To: References: Message-ID: Hi the only free compiler that can be used with CPMD is the IFC compiler from Intel. You have to use the "PC-IFC" or "PC-IFC-MPI" entries in the Configure script. regards Juerg ---------------------------------------------------------- Juerg Hutter Phone : ++41 1 635 4491 Physical Chemistry Institute FAX : ++41 1 635 6838 University of Zurich E-mail: hutter at pci.unizh.ch Winterthurerstrasse 190 CH-8057 Zurich, Switzerland ---------------------------------------------------------- On Wed, 22 Jan 2003, sttp komin wrote: > Dear All, > > I would like to compile CPMD code on Pc-Linux Redhat 7.3 By using compiler > g77 or > other compiler which is free for using (I do not have a commercial > compiler). > What I must add in Makefile? or any suggestion about Free compiler fortran90 > to compile source code. > > Thank you and with best wishes! > Sincerely yours, > Sittipong Komin > > > > > > _________________________________________________________________ > Protect your PC - get McAfee.com VirusScan Online > http://clinic.mcafee.com/clinic/ibuy/campaign.asp?cid=3963 > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://www.cpmd.org/mailman/listinfo/cpmd-list > From julia at physc.su.se Thu Jan 23 10:05:32 2003 From: julia at physc.su.se (Julia Khalack) Date: Thu, 23 Jan 2003 10:05:32 +0100 Subject: [CPMD-list] pgf77 Message-ID: <3E2FB05C.5040804@physc.su.se> Dear CPMD team, I tried to compile CPMD v.3.7 with pgf77 compiler. It failed, because the memory could not be allocated automatically for arrays with the dimensions defined with variables. After the changes described in attached file, the compilation has become successful, and an executable seems to work. Could you please check this changes? Probably, I've missed something. Sincerely yours, Julia -- Julia Khalack Division of Physical Chemistry, Arrhenius Laboratory, Stockholm University, S-106 91 Stockholm, Sweden Phone: +46-8-16 13 10 Fax: +46-8-15 21 87 E-mail: julia at physc.su.se -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: changed.txt Url: http://cpmd.org/pipermail/cpmd-list/attachments/20030123/9613434a/attachment.txt From WANGYI at engr.sc.edu Thu Jan 23 16:39:25 2003 From: WANGYI at engr.sc.edu (WANG, YIXUAN ) Date: Thu, 23 Jan 2003 10:39:25 -0500 Subject: [CPMD-list] input of Pt slab Message-ID: Dear colleagues, I found an input of Pt slab from CPMD useful link, details of which is attached. Could anyone explain how many atoms in the super cell, and how is the super cell created by the only three Pt atoms in the input, etc.? Thanks. Yixuan Wang Chem. Eng. DEpart. University South Carolina -------- &INFO Pt(111) slab, 3 layers + 4 layers of vacuum &END &CPMD OPTIMIZE WAVEFUNCTIONS oPTIMIZE GEOMETRY UNIT HESSIAN BFGS rESTART WAVEFUNCTIONS DENSITY OCCUPATION KPOINTS COORDINATES LATEST FREE ENERGY FUNCTIONAL LANCZOS DIAGONALISATION LANCZOS PARAMETERS 1 6 15 1.D-18 TROTTER FACTOR 0.001 BOGOLIUBOV CORRECTION OFF GRAM-SCHMIDT ORTHOGONALISATION CONVERGENCE 5.D-4 10.D-3 MAXSTEP 500 BROYDEN MIXING 0.15 200 0.01 0 10 ALEXANDER MIXING 1.1 ELECTRON TEMPERATURE 1000. COMPRESS WRITE32 STRUCTURE BONDS &END &SYSTEM POINT GROUP AUTO SYMMETRY 4 CELL 2.802 1.0 5.7155 1.0 1.0 1.0 (alat=3.962, c/a=7*sqrt(2/3)) CUTOFF 40.000 ANGSTROMS STATES 22 SCALE TESR 3 KPOINTS MONKHORST-PACK fULL 7 7 1 &END &ATOMS *Ptr_PBE KLEINMAN-BYLANDER LMAX=F LOC=S 3 0 0 0 1/3 2/3 1/7 2/3 1/3 2/7 *H_GIA LMAX=S 1 0 0 5/14 ! H-placed in a FCC hollow site CONSTRAINTS FIX ATOMS 2 1 2 END CONSTRAINTS &END &BASIS PSEUDO AO 3 0 1 2 SKIP &END &DFT GRADIENT CORRECTION PBEX PBEC &END From b.zarychta at phys.keele.ac.uk Sat Jan 18 17:21:24 2003 From: b.zarychta at phys.keele.ac.uk (Zak) Date: Sat, 18 Jan 2003 16:21:24 +0000 Subject: [CPMD-list] compilation Message-ID: <200301181621.24743.phd15@phys.keele.ac.uk> Hi there, i am fairly inexperienced in the configueation and compilation of large programs. However following the advice of recent e-mails i am endevouring to make the cpmd code for intel pentium III using ifc. Attached are the Configure, Makefile and errors that I have encountered. Any help would be greatly appreciated. Zak #!/bin/sh #--------------------------------------------------------------------# #Create Makefile for cpmd.x program. # #--------------------------------------------------------------------# # Options for CPPFLAG # # -DLAPACK Use LAPACK routine, you must have this option and # # the LAPACK library # # -DFFT_DEFAULT Use default FFT routine in the code (from Goedecker)# # -DFFT_ESSL Use FFT ESSL (need ESSL library) # # -DFFT_HP Use FFT HP (Hewlet-Packard) # # -DFFT_YMP Use CRAY YMP, C94, T90 FFT routines # # -DFFT_T3D Use CRAY T3D or T3E FFT routines # # -DPARALLEL For PARALLEL computers, you have to indicate # # the parallel library with : # # -DMP_LIBRARY=__MPI Message Passing Interface library # # or __SHMEM SHMEM library (CRAY) # # or __MPL # # -D__VECTOR For vectorial computers # # -DPOINTER8 If the addresses are coded in INTEGER*8 # # (for LOC and MALLOC) # # -DMALLOC8 If the argument of MALLOC is INTEGER*8 # # -D__NOINT8 If the compiler does not use INTEGER*8 or # # if the function BTEST and IBTEST do not like it # # -DJOBLIMIT For batch job, try to know the remaining time # # (For CRAY only) # #--------------------------------------------------------------------# #Create Makefile for cpmd.x program. #Display all configurations Message () { cat << END >&2 Configure [options] Name_of_Configuration where the name of the configuration is: IBM-RISC IBM-SP2 IBM-SP3 IBM-SP3-SMP IBM-270 CRAY-YMP CRAY-C94 CRAY-T90 CRAY-T3D CRAY-T3E CRAY-T3E-PACX SGI-ORIGIN SGI-ORIGIN-MPI DEC-ALPHA DEC-ALPHA-MPI COMPAQ-SC80 SUN NEC-SX4 NEC-SX5 NEC-SX5-MPI HP HP-MPI HITACHI-SR2201 HITACHI-SR8000 FUJITSU-VPP5000 FUJITSU-VPP FUJITSU-VPP-MPI FUJITSU-VPP-JPN FUJITSU-VPP-MPJP PC-ABSOFT PC-PGI PC-PGI-MPI PC-IFC ITANIUM-EFC LINUX-ALPHA LINUX-ALPHA-MPI Use Configure in the directory where the SOURCE FILES are. Ex: Configure SUN > Makefile See the description of options with Configure -help END } #Help Help () { Message cat << END >&2 Description of options: -debug (-d) Give special options for debugging -help (-h) Print this message -makefile (-m) Create the file Makefile in DEST directory instead of using standard output -verbose (-v) Display the name of files for the dependencies -qmmm Generates a makefile for QMMM -VAR=value Use the value of VAR in the makefile Ex: -DEST=destdir specifies where the compilation will be You can use: FFLAGS Fortran flags LFLAGS Link editor flags CFLAGS C compiler flags CPP Preprocessor program CPPFLAGS CPP flags FC Fortran compiler LD Link editor AR Archive library maintainer RANLIB Converts archives to random libraries SRC Source files directory (default=.) DEST Object files directory (default=.) Use to write irat.inc in the right directory BIN Use to put the cpmd.x executable (default=.) Note: if you want to compile cpmd.x in a different directory than the source files, use: Configure -DEST=destdir SUN > destdir/Makefile or Configure -makefile -DEST=destdir SUN and then cd destdir; make In this case, SRC is equal to source_dir_pathname except if you specify SRC. END } #No argument: Error if [ $# -eq 0 ]; then Message exit 2 fi #Is it help option or debug option opt=0 i=1 while [ $i -le $# ]; do #Select the i-th argument eval option=\$$i case $option in -qmmm|-q) qmmm=1 ;; -debug|-d) debug=1 ;; -help|-h) Help exit 0 ;; -makefile|-m) makefile=1 ;; -verbose|-v) verbose=1 ;; -DEST=*) opt=1 DEST=`echo $option | cut -c2- | cut -d= -f 2` ;; -*=*) opt=1 ;; -*) echo "Unknow option: $option" >&2 Message exit 1 ;; *) Configuration=$option ;; esac i=`expr $i + 1` done #No configuration given if [ -z "$Configuration" ]; then echo "Configure: No configuration name" >&2 Message exit 2 fi #--------------------------------------------------------------------# #Configurations # #--------------------------------------------------------------------# CC='cc' CPPFLAGS_GROMOS='-DEWALD -DEWATCUT -DHAT_SHAPE -UNPACKED_GRID' AWK='awk' case ${Configuration} in "IBM-RISC") IRAT=2 FFLAGS='-qmaxmem=8192' FFLAGS_GROMOS='-O3 -c -qarch=auto -qdpc' LFLAGS='-llapack -lessl -bbinder:/usr/lib/bind -bmaxdata:1024000000' CPP='/usr/ccs/lib/cpp -P' CPPFLAGS='-D__IBM -DLAPACK -DFFT_ESSL' AR='/usr/bin/ar -c' RANLIB='/usr/bin/ranlib' if [ $debug ]; then #-C Performs run-time checking of array bounds and character # substring expressions CFLAGS='-g' FC='xlf -c -g -C -qflttrap' LD='xlf -g -C -qflttrap' else CFLAGS='-O' FC='xlf -c -O' LD='xlf -O' fi ;; "IBM-270") IRAT=2 FFLAGS='-O3 -qstrict -qxlf77=leadzero -qmaxmem=32768 -qarch=pwr3' FFLAGS_GROMOS='-c -O3 -qarch=pwr3 -qdpc' LFLAGS='-L/usr/local/lapack -llapack_pwr3 -lesslsmp -llapack_pwr3 \ -bbinder:/usr/lib/bind -bmaxdata:2048000000 -qarch=pwr3' CFLAGS='-O3 -qstrict -qarch=pwr3 ' CPP='/usr/ccs/lib/cpp -P' CPPFLAGS='-D__IBM -DLAPACK -DFFT_ESSL' AR='/usr/bin/ar' RANLIB='/usr/bin/ranlib' if [ $debug ]; then CFLAGS='-g' FC='xlf_r -c -g' LD='xlf_r -g' else CFLAGS='-O3 -qstrict -qarch=pwr3' FC='xlf_r -c -O3 -qstrict' LD='xlf_r -O3 -qstrict' fi ;; "IBM-SP2") IRAT=2 FFLAGS='-qmaxmem=8192 -qarch=pwr2' FFLAGS_GROMOS='-c -O3 -qarch=pwr2 -qdpc' LFLAGS='-llapack -lessl -bbinder:/usr/lib/bind -bmaxdata:1024000000' CFLAGS='' CPP='/usr/ccs/lib/cpp -P' CPPFLAGS='-D__IBM -DLAPACK -DPARALLEL -DMP_LIBRARY=__MPI -DFFT_ESSL' AR='/usr/bin/ar' RANLIB='/usr/bin/ranlib' if [ $debug ]; then CFLAGS='-g' FC='mpxlf -c -g' LD='mpxlf -g' else CFLAGS='-O' FC='mpxlf -c -O' LD='mpxlf -O' fi ;; "IBM-SP3") IRAT=2 FFLAGS='-O3 -qstrict -qxlf77=leadzero -qmaxmem=32768 -qarch=pwr3' FFLAGS_GROMOS='-c -O3 -qarch=pwr3 -qdpc' LFLAGS='-L/usr/local/lapack -llapack_pwr3 -lessl -llapack_pwr3 \ -bbinder:/usr/lib/bind -bmaxdata:2048000000 -qarch=pwr3' CFLAGS='-O3 -qstrict -qarch=pwr3 ' CPP='/usr/ccs/lib/cpp -P' CPPFLAGS='-D__IBM -DLAPACK -DPARALLEL -DMP_LIBRARY=__MPI -DFFT_ESSL' AR='/usr/bin/ar' RANLIB='/usr/bin/ranlib' if [ $debug ]; then CFLAGS='-g' FC='mpxlf -c -g' LD='mpxlf -g' else CFLAGS='-O3 -qstrict -qarch=pwr3' FC='mpxlf -c -O3 -qstrict' LD='mpxlf -O3 -qstrict' fi ;; "IBM-SP3-SMP") IRAT=2 FFLAGS='-O3 -qstrict -qxlf77=leadzero -qmaxmem=32768 -qarch=pwr3' FFLAGS_GROMOS='-c -O3 -qarch=pwr3 -qdpc' LFLAGS='-L/usr/local/lapack -llapack_pwr3 -lesslsmp -llapack_pwr3 \ -bbinder:/usr/lib/bind -bmaxdata:2048000000 -qarch=pwr3' CFLAGS='-O3 -qstrict -qarch=pwr3 ' CPP='/usr/ccs/lib/cpp -P' CPPFLAGS='-D__IBM -DLAPACK -DPARALLEL -DMP_LIBRARY=__MPI -DFFT_ESSL' AR='/usr/bin/ar' RANLIB='/usr/bin/ranlib' if [ $debug ]; then CFLAGS='-g' FC='mpxlf_r -c -g' LD='mpxlf_r -g' else CFLAGS='-O3 -qstrict -qarch=pwr3' FC='mpxlf_r -c -O3 -qstrict' LD='mpxlf_r -O3 -qstrict' fi ;; "CRAY-YMP" | "CRAY-T90") IRAT=1 FFLAGS='-dp' FFLAGS_GROMOS='-Dgood_luck' LFLAGS='' CFLAGS='' CPP='/lib/cpp -PC' CPPFLAGS='-DCRAY -DYMP -D__VECTOR -DLAPACK -DFFT_DEFAULT \ -DDGEMM=SGEMM -DDAXPY=SAXPY -DDASUM=SASUM -DDSCAL=SSCAL \ -DDDOT=SDOT -DDCOPY=SCOPY -DDGEMV=SGEMV -DIDAMAX=ISAMAX \ -DDERF=ERF -DDERFC=ERFC -DDROT=SROT -DDGER=SGER \ -DIDMIN=ISMIN -DDGELSS=SGELSS -DDGESV=SGESV -DDGETRF=SGETRF \ -DDGETRI=SGETRI -DDSPEV=SSPEV -DDSYGV=SSYGV -DIDAMIN=ISAMIN \ -DDSWAP=SSWAP -DDSYRK=SSYRK -DDNRM2=SNRM2 -DZSCAL=CSCAL \ -DZAXPY=CAXPY -DZDOTC=CDOTC -DZGEMV=CGEMV -DZGEMM=CGEMM \ -DZHEGV=CHEGV -DZHEEV=CHEEV -DDZNRM2=SCNRM2 -DDPOTRF=SPOTRF \ -DDTRTRI=STRTRI -DDTRMM=STRMM -DZHERK=CHERK -DZPOTRF=CPOTRF \ -DZTRTRI=CTRTRI -DZTRMM=CTRMM -DIMAG=AIMAG -DZCOPY=CCOPY \ -DDSYEV=SSYEV -DZGETRF=CGETRF -DDSYEVX=SSYEVX -DDSBEVX=SSBEVX \ -DZHEEVX=CHEEVX -DZHBEVX=CHBEVX -DZGETRI=CGETRI -DDSTEV=SSTEV \ -DZGEEV=CGEEV -DDSYMM=SSYMM -DDPOSV=SPOSV -DDSYR=SSYR \ -DZHPEV=CHPEV -DDGEEV=SGEEV -DSYSV=SSYSV' AR='/bin/ar -r' RANLIB='/opt/ctl/bin/ranlib' if [ $debug ]; then CFLAGS='-g' FC='cf77 -Zp -c -g' LD='cf77 -g' else CFLAGS='-O' FC='cf77 -Zp -c -O 2' LD='cf77 -O 2' fi ;; "CRAY-C94") IRAT=1 FFLAGS='-c -dp' FFLAGS_GROMOS='-Dgood_luck' LFLAGS='' CPP='cpp -PC' CPPFLAGS='-DCRAY -D__YMP -D__VECTOR -DLAPACK -DFFT_DEFAULT \ -DDGEMM=SGEMM -DDAXPY=SAXPY -DDASUM=SASUM -DDSCAL=SSCAL \ -DDDOT=SDOT -DDCOPY=SCOPY -DDGEMV=SGEMV -DIDAMAX=ISAMAX \ -DDERF=ERF -DDERFC=ERFC -DDROT=SROT -DDGER=SGER \ -DIDMIN=ISMIN -DDGELSS=SGELSS -DDGESV=SGESV -DDGETRF=SGETRF \ -DDGETRI=SGETRI -DDSPEV=SSPEV -DDSYGV=SSYGV -DIDAMIN=ISAMIN \ -DDSWAP=SSWAP -DDSYRK=SSYRK -DDNRM2=SNRM2 -DZSCAL=CSCAL \ -DZAXPY=CAXPY -DZDOTC=CDOTC -DZGEMV=CGEMV -DZGEMM=CGEMM \ -DZHEGV=CHEGV -DZHEEV=CHEEV -DDZNRM2=SCNRM2 -DDPOTRF=SPOTRF \ -DDTRTRI=STRTRI -DDTRMM=STRMM -DZHERK=CHERK -DZPOTRF=CPOTRF \ -DZTRTRI=CTRTRI -DZTRMM=CTRMM -DIMAG=AIMAG -DZCOPY=CCOPY \ -DDSYEV=SSYEV -DZGETRF=CGETRF -DDSYEVX=SSYEVX -DDSBEVX=SSBEVX \ -DZHEEVX=CHEEVX -DZHBEVX=CHBEVX -DZGETRI=CGETRI -DDSTEV=SSTEV \ -DZGEEV=CGEEV -DDSYMM=SSYMM -DDPOSV=SPOSV -DDSYR=SSYR \ -DZHPEV=CHPEV -DDGEEV=SGEEV -DSYSV=SSYSV' AR='/bin/ar -r' RANLIB='/opt/ctl/bin/ranlib' if [ $debug ]; then FC='f90 -g -R abcn' LD='f90 -g -R abcn' CC='cc -g' else FC='f90 -O 3' LD='f90 -O 3' CC='cc -O 3' fi ;; "CRAY-T3D") IRAT=1 #In Edinburg Cray T3D CRAYLIBS_T3D='/opt/ctl/craylibs_m/2.0.0.0' FFLAGS='-X 4 -G1 \ -c -dp -I $(CRAYLIBS_T3D)/include/mpp/mpp -I /usr/include/mpp' FFLAGS_GROMOS='-Dgood_luck' LFLAGS='-Wl"-Xm" -lmpi' CFLAGS=' $(CPPFLAGS)' CPP='/opt/ctl/bin/cpp -PC' CPPFLAGS='-DCRAY -DT3D -DLAPACK -DPARALLEL -DMP_LIBRARY=__MPI \ -DFFT_DEFAULT \ -DDGEMM=SGEMM -DDAXPY=SAXPY -DDASUM=SASUM -DDSCAL=SSCAL \ -DDDOT=SDOT -DDCOPY=SCOPY -DDGEMV=SGEMV -DIDAMAX=ISAMAX \ -DDERF=ERF -DDERFC=ERFC -DDROT=SROT -DDGER=SGER \ -DIDMIN=ISMIN -DDGELSS=SGELSS -DDGESV=SGESV -DDGETRF=SGETRF \ -DDGETRI=SGETRI -DDSPEV=SSPEV -DDSYGV=SSYGV -DIDAMIN=ISAMIN \ -DDSWAP=SSWAP -DDSYRK=SSYRK -DDNRM2=SNRM2 -DZSCAL=CSCAL \ -DZAXPY=CAXPY -DZDOTC=CDOTC -DZGEMV=CGEMV -DZGEMM=CGEMM \ -DZHEGV=CHEGV -DZHEEV=CHEEV -DDZNRM2=SCNRM2 -DDPOTRF=SPOTRF \ -DDTRTRI=STRTRI -DDTRMM=STRMM -DZHERK=CHERK -DZPOTRF=CPOTRF \ -DZTRTRI=CTRTRI -DZTRMM=CTRMM -DIMAG=AIMAG -DZCOPY=CCOPY \ -DDSYEV=SSYEV -DZGETRF=CGETRF -DDSYEVX=SSYEVX -DDSBEVX=SSBEVX \ -DZHEEVX=CHEEVX -DZHBEVX=CHBEVX -DZGETRI=CGETRI -DDSTEV=SSTEV \ -DZGEEV=CGEEV -DDSYMM=SSYMM -DDPOSV=SPOSV -DDSYR=SSYR \ -DZHPEV=CHPEV -DDGEEV=SGEEV -DSYSV=SSYSV' AR='/bin/ar -r' RANLIB='/opt/ctl/bin/ranlib' if [ $debug ]; then FC='/opt/ctl/bin/f90 -G1 -g' LD='/opt/ctl/bin/f90 -g' CC='/opt/ctl/bin/cc -g' else FC='/opt/ctl/bin/f90 -G1 -O 3' LD='/opt/ctl/bin/f90 -O 3' CC='/opt/ctl/bin/cc -O 3' fi ;; "CRAY-T3E") IRAT=1 FFLAGS='-c -dp' FFLAGS_GROMOS='-c -dp -O3 ' LFLAGS='-Wl"-Xm -L/usr/local/lib -lmpi"' CPP='cpp -P -C' if [ $qmmm ]; then CPPFLAGS='-DCRAY -DT3E -DLAPACK -DPARALLEL -DMP_LIBRARY=__MPI \ -DFFT_DEFAULT \ -DDGEMM=SGEMM -DDAXPY=SAXPY -DDASUM=SASUM -DDSCAL=SSCAL \ -DDDOT=SDOT -DDCOPY=SCOPY -DDGEMV=SGEMV -DIDAMAX=ISAMAX \ -DDERF=ERF -DDERFC=ERFC -DDROT=SROT -DDGER=SGER \ -DIDMIN=ISMIN -DDGELSS=SGELSS -DDGESV=SGESV -DDGETRF=SGETRF \ -DDGETRI=SGETRI -DDSPEV=SSPEV -DDSYGV=SSYGV -DIDAMIN=ISAMIN \ -DDSWAP=SSWAP -DDSYRK=SSYRK -DDNRM2=SNRM2 -DZSCAL=CSCAL \ -DZAXPY=CAXPY -DZDOTC=CDOTC -DZGEMV=CGEMV -DZGEMM=CGEMM \ -DZHEGV=CHEGV -DZHEEV=CHEEV -DDZNRM2=SCNRM2 -DDPOTRF=SPOTRF \ -DDTRTRI=STRTRI -DDTRMM=STRMM -DZHERK=CHERK -DZPOTRF=CPOTRF \ -DZTRTRI=CTRTRI -DZTRMM=CTRMM -DIMAG=AIMAG -DZCOPY=CCOPY \ -DDSYEV=SSYEV -DZGETRF=CGETRF -DDSYEVX=SSYEVX -DDSBEVX=SSBEVX \ -DZHEEVX=CHEEVX -DZHBEVX=CHBEVX -DZGETRI=CGETRI -DDSTEV=SSTEV \ -DZGEEV=CGEEV -DDSYMM=SSYMM -DDPOSV=SPOSV -DDSYR=SSYR \ -DZHPEV=CHPEV -DDGEEV=SGEEV -DSYSV=SSYSV' else CPPFLAGS='-DCRAY -DT3E -DLAPACK -DPARALLEL -DMP_LIBRARY=__SHMEM \ -DFFT_DEFAULT \ -DDGEMM=SGEMM -DDAXPY=SAXPY -DDASUM=SASUM -DDSCAL=SSCAL \ -DDDOT=SDOT -DDCOPY=SCOPY -DDGEMV=SGEMV -DIDAMAX=ISAMAX \ -DDERF=ERF -DDERFC=ERFC -DDROT=SROT -DDGER=SGER \ -DIDMIN=ISMIN -DDGELSS=SGELSS -DDGESV=SGESV -DDGETRF=SGETRF \ -DDGETRI=SGETRI -DDSPEV=SSPEV -DDSYGV=SSYGV -DIDAMIN=ISAMIN \ -DDSWAP=SSWAP -DDSYRK=SSYRK -DDNRM2=SNRM2 -DZSCAL=CSCAL \ -DZAXPY=CAXPY -DZDOTC=CDOTC -DZGEMV=CGEMV -DZGEMM=CGEMM \ -DZHEGV=CHEGV -DZHEEV=CHEEV -DDZNRM2=SCNRM2 -DDPOTRF=SPOTRF \ -DDTRTRI=STRTRI -DDTRMM=STRMM -DZHERK=CHERK -DZPOTRF=CPOTRF \ -DZTRTRI=CTRTRI -DZTRMM=CTRMM -DIMAG=AIMAG -DZCOPY=CCOPY \ -DDSYEV=SSYEV -DZGETRF=CGETRF -DDSYEVX=SSYEVX -DDSBEVX=SSBEVX \ -DZHEEVX=CHEEVX -DZHBEVX=CHBEVX -DZGETRI=CGETRI -DDSTEV=SSTEV \ -DZGEEV=CGEEV -DDSYMM=SSYMM -DDPOSV=SPOSV -DDSYR=SSYR \ -DZHPEV=CHPEV -DDGEEV=SGEEV -DSYSV=SSYSV' fi CFLAGS=' $(CPPFLAGS)' CPPFLAGS_GROMOS='-DEWALD -DEWATCUT -DHAT_SHAPE -UNPACKED_GRID -DCRAY_FFT' AR='/bin/ar -r' RANLIB='/opt/ctl/bin/ranlib' if [ $debug ]; then FC='f90 -g -R abcn' LD='f90 -g -R abcn' CC='cc -g' else FC='f90 -O 3' LD='f90 -O 3' CC='cc -O 3' fi ;; "CRAY-T3E-PACX") IRAT=1 PACX_PATH=/usr/local/pacx FFLAGS='-c -dp -I${PACX_PATH}/include' LFLAGS='-Wl"-Xm -L ${PACX_PATH}/lib -lpacxf -lpacx"' CPP='cpp -P -C' CPPFLAGS='-DCRAY -DT3E -DLAPACK -DPARALLEL -DMP_LIBRARY=__MPI \ -DFFT_DEFAULT \ -DDGEMM=SGEMM -DDAXPY=SAXPY -DDASUM=SASUM -DDSCAL=SSCAL \ -DDDOT=SDOT -DDCOPY=SCOPY -DDGEMV=SGEMV -DIDAMAX=ISAMAX \ -DDERF=ERF -DDERFC=ERFC -DDROT=SROT -DDGER=SGER \ -DIDMIN=ISMIN -DDGELSS=SGELSS -DDGESV=SGESV -DDGETRF=SGETRF \ -DDGETRI=SGETRI -DDSPEV=SSPEV -DDSYGV=SSYGV -DIDAMIN=ISAMIN \ -DDSWAP=SSWAP -DDSYRK=SSYRK -DDNRM2=SNRM2 -DZSCAL=CSCAL \ -DZAXPY=CAXPY -DZDOTC=CDOTC -DZGEMV=CGEMV -DZGEMM=CGEMM \ -DZHEGV=CHEGV -DZHEEV=CHEEV -DDZNRM2=SCNRM2 -DDPOTRF=SPOTRF \ -DDTRTRI=STRTRI -DDTRMM=STRMM -DZHERK=CHERK -DZPOTRF=CPOTRF \ -DZTRTRI=CTRTRI -DZTRMM=CTRMM -DIMAG=AIMAG -DZCOPY=CCOPY \ -DDSYEV=SSYEV -DZGETRF=CGETRF -DDSYEVX=SSYEVX -DDSBEVX=SSBEVX \ -DZHEEVX=CHEEVX -DZHBEVX=CHBEVX -DZGETRI=CGETRI -DDSTEV=SSTEV \ -DZGEEV=CGEEV -DDSYMM=SSYMM -DDPOSV=SPOSV -DDSYR=SSYR \ -DZHPEV=CHPEV -DDGEEV=SGEEV -DSYSV=SSYSV' CFLAGS=' $(CPPFLAGS)' AR='/bin/ar -r' RANLIB='/opt/ctl/bin/ranlib' if [ $debug ]; then FC='f90 -g -R abcn' LD='f90 -g -R abcn' CC='cc -g' else FC='f90 -O 3' LD='f90 -O 3' CC='cc -O 3' fi ;; "SGI-ORIGIN") IRAT=2 FFLAGS='-O3 -nocpp -r8' FFLAGS_GROMOS='-Dgood_luck' CFLAGS='-D__SGI -mips4 -64' LFLAGS='-lcomplib.sgimath -lblas' CPP='/usr/lib/acpp -E -P' CPPFLAGS='-D__SGI -DPOINTER8 -D__DERF -DFFT_DEFAULT -DLAPACK' if [ $debug ]; then FC='f90 -mips4 -64 -c -g' LD='f90 -mips4 -64 -g' else CC='cc -O3 -c' FC='f90 -mips4 -64 -c' LD='f90 -mips4 -64' fi ;; "SGI-ORIGIN-MPI") IRAT=2 FFLAGS='-O3 -nocpp -r8' FFLAGS_GROMOS='-Dgood_luck' LFLAGS='-lcomplib.sgimath -lblas -lmpi' CFLAGS='-D__SGI -mips4 -64' CPP='/usr/lib/acpp -E -P' CPPFLAGS='-D__SGI -DFFT_DEFAULT -DLAPACK -DPOINTER8 -DPARALLEL \ -DMP_LIBRARY=__MPI' AR='ar' RANLIB='echo' if [ $debug ]; then FC='f90 -mips4 -64 -c -g' LD='f90 -mips4 -64 -g' else FC='f90 -mips4 -64 -c' LD='f90 -mips4 -64' fi ;; "DEC-ALPHA") IRAT=2 CFLAGS='-D__alpha' CPP='cpp -P' CPPFLAGS='-C -D__alpha -DPOINTER8 -D__DERF -DLAPACK -DFFT_DEFAULT' FFLAGS='-align dcommons -convert big_endian' FFLAGS_GROMOS='-Dgood_luck' LFLAGS='-ldxml' AR='/usr/bin/ar -r' RANLIB='/usr/bin/ranlib' if [ $debug ]; then FC='f90 -g -c -V -ladebug -check bounds -check overflow -check power' CC='cc -c -g' LD='f90 -g -ladebug' else FC='f90 -O -c' CC='cc -c -O' LD='f90 -O' fi ;; "LINUX-ALPHA") IRAT=2 CFLAGS='-D__alpha' CPP='/lib/cpp -P -C -traditional' CPPFLAGS='-D__alpha -DPOINTER8 -D__DERF -DLAPACK -DFFT_DEFAULT -DALPHALINUX \ -DMYRINET' FFLAGS='' FFLAGS_GROMOS='-Dgood_luck' LFLAGS='-lcxml' AR='/usr/bin/ar -r' RANLIB='/usr/bin/ranlib' if [ $debug ]; then FC='fort -g -c ' CC='cc -c -g' LD='fort -g ' else FC='fort -fast -arch host -c ' CC='cc -c -O' LD='fort -fast -arch host ' fi ;; "LINUX-ALPHA-MPI") IRAT=2 CFLAGS='-D__alpha' CPP='/lib/cpp -P -C -traditional' CPPFLAGS='-D__alpha -DPOINTER8 -D__DERF -DLAPACK -DFFT_DEFAULT -DALPHALINUX \ -DPARALLEL -DMP_LIBRARY=__MPI -DMYRINET' FFLAGS='' FFLAGS_GROMOS='-Dgood_luck' LFLAGS='-lcxml' AR='/usr/bin/ar -r' RANLIB='/usr/bin/ranlib' if [ $debug ]; then FC='mpif77 -g -c ' CC='mpicc -c -g' LD='mpif77 -g ' else FC='mpif77 -fast -arch host -c ' CC='mpicc -c -O' LD='mpif77 -fast -arch host ' fi ;; "DEC-ALPHA-MPI") IRAT=2 CFLAGS='-D__alpha -I/usr/opt/MPI130/include' CPP='cpp -P' CPPFLAGS='-C -D__alpha -DPOINTER8 -D__DERF -DLAPACK -DFFT_DEFAULT \ -DPARALLEL -DMP_LIBRARY=__MPI' FFLAGS='-align dcommons -convert big_endian -I/usr/opt/MPI130/include' FFLAGS_GROMOS='-Dgood_luck' LFLAGS='-ldxml -lfmpi -lmpi -lrt -pthread' AR='/usr/bin/ar -r' RANLIB='/usr/bin/ranlib' if [ $debug ]; then FC='f90 -g -c -V -ladebug -check bounds -check overflow -check power' CC='cc -c -g' LD='f90 -g -ladebug' else FC='f90 -O -c' CC='cc -c -O' LD='f90 -O' fi ;; "COMPAQ-SC80") IRAT=2 CFLAGS='-D__alpha' CPP='cpp -P' CPPFLAGS='-C -D__alpha -DPOINTER8 -D__DERF -DLAPACK -DFFT_DEFAULT \ -DPARALLEL -DMP_LIBRARY=__MPI' FFLAGS='-align dcommons -convert big_endian' FFLAGS_GROMOS='-Dgood_luck' LFLAGS='-ldxml -lmpi -lelan -lelan3' AR='/usr/bin/ar -r' RANLIB='/usr/bin/ranlib' if [ $debug ]; then FC='f90 -g -c -V -ladebug -check bounds -check overflow -check power' CC='cc -c -g' LD='f90 -g -ladebug' else FC='f90 -O -arch ev6 -tune ev6 -c' CC='cc -c -O' LD='f90 -O' fi ;; "HP") IRAT=2 CFLAGS='-D__HP' CPP='/usr/ccs/lbin/cpp' CPPFLAGS=-D__HP -DFFT_HP -DLAPACK -D_PSTAT64 FFLAGS='+O3 +Odataprefetch +Onolimit +DA2.0 +DS2.0 +U77 \ +externals=equiv_file' FFLAGS_GROMOS='-Dgood_luck' LFLAGS='-L /opt/mlib/lib/pa2.0 -lveclib -llapack +O3 +Oparallel -lm +U77' AR='/usr/bin/ar -r' RANLIB='/usr/bin/ranlib' if [ $debug ]; then FC='f90 -g -c' CC='cc -c -g' LD='f90 -g' else FC='f90 -c' CC='cc -c -O' LD='f90' fi ;; "HP-MPI") IRAT=2 CFLAGS='-D__HP' CPP='/usr/ccs/lbin/cpp' CPPFLAGS='-E -P -D__HP -DFFT_DEFAULT -DLAPACK -DPARALLEL \ -DMP_LIBRARY=__MPI' CPPFLAGS='-D__HP -DFFT_HP -DLAPACK -DPARALLEL \ -DMP_LIBRARY=__MPI -D_PSTAT64' FFLAGS='+O3 +Odataprefetch +Onolimit +DA2.0 +DS2.0 +U77 \ +externals=equiv_file -I /opt/mpi/include' FFLAGS_GROMOS='-Dgood_luck' LFLAGS='-L /opt/mlib/lib/pa2.0 -lveclib -llapack +O3 +Oparallel \ -lm +U77 -L /opt/mpi/lib/pa1.1 -lmpi' AR='/usr/bin/ar -r' RANLIB='/usr/bin/ranlib' if [ $debug ]; then FC='f90 -g -c' CC='cc -c -g' LD='f90 -g' else FC='f90 -c' CC='cc -c -O' LD='f90' fi ;; "HITACHI-SR2201") IRAT=2 CFLAGS='-D__SR2201' CPP='cpp -PC' CPPFLAGS='-D__SR2201 -D__NOINT8 -DPARALLEL -D__VECTOR \ -DFFT_DEFAULT -DLAPACK -DMP_LIBRARY=__MPI' FFLAGS='-c -W0,"LANGLVL(INTPTR(1),CONTI199(1)),OPT(O(S)),PVEC" \ -I/usr/local/mpi/include' FFLAGS_GROMOS='-Dgood_luck' LFLAGS='-L/usr/local/lib -L/usr/local/BLAS -L/usr/local/mpi/lib \ -llapack -lblas -lfmpi -lmpi -lf77c' AR='/usr/bin/ar -r' RANLIB='/usr/bin/ranlib' if [ $debug ]; then FC='f90 -g -c' CC='cc -c -g' LD='f90 -g' else FC='f90 -c' CC='cc -c -O' LD='f90' fi ;; "HITACHI-SR8000") IRAT=2 CFLAGS='-64 -D__SR8000' CPP='cpp -PC' CPPFLAGS='-D__SR8000 -DPOINTER8 -D__NOINT8 -DPARALLEL -D__VECTOR \ -DFFT_DEFAULT -DLAPACK -DMP_LIBRARY=__MPI -DMALLOC8' FFLAGS='\ -W0,"opt(o(ss),scope(0)),mp(procnum(8)),opt(split(0),rapidcall(0))" \ -W0,"pvec(pvfunc(0)),list(e(4)),langlvl(intptr(1),conti199(1))" \ -nolimit -64 -I/usr/mpi/include' FFLAGS_GROMOS='-Dgood_luck' LFLAGS='-parallel -64 +BTLB -L/usr/lib/LAPACK/lib64 -L/usr/lib/BLAS/lib64 \ -L/usr/mpi/lib/lib64 -llapack -lblas -lfmpi -lmpi -lf90c' AR='/usr/bin/ar -r' RANLIB='/usr/bin/ranlib' if [ $debug ]; then FC='f90 -g -c' CC='cc -c -g' LD='f90 -g' else FC='mpif90 -c -i,P' CC='mpicc -c -O' LD='mpif90' fi ;; "SUN") IRAT=2 CFLAGS='' CPP='/usr/ccs/lib/cpp -P' CPPFLAGS=`printf "-D__SUN -DLAPACK -DFFT_DEFAULT \134\\\n\t\ -D__DATE__=\"'\\\`date '+%%b %%e %%Y'\\\`'\" \134\\\n\t\ -D__TIME__=\"'\\\`date '+%%b %%e %%Y'\\\`'\" "` #-sb is to use Workshop package FFLAGS='-dalign -fnonstd' FFLAGS_GROMOS='-Dgood_luck' AR='/usr/ccs/bin/ar' RANLIB='/usr/ccs/bin/ranlib' if [ $debug ]; then FC='f77 -c -g -sb' LFLAGS='-xlic_lib=sunperf' CC='cc -g -sb -C -errtags' LD='f77 -dalign -fnonstd -g -sb' else FC='f77 -c -O4 -cg92 -native -w' LFLAGS='-xlibmopt -xlic_lib=sunperf' CC='cc -O' LD='f77 -dalign -fnonstd -O4' fi ;; "NEC-SX4_obsolete") IRAT=1 FFLAGS='-float2 -pvctl loopcnt=9999999' FFLAGS_GROMOS='-Dgood_luck' LFLAGS='-l-llapack2 -l-lblas2' CPP='/lib/cpp -P' CPPFLAGS='-D__NEC -USX -DFFT_DEFAULT -DLAPACK -D__VECTOR \ -DDGEMM=SGEMM -DDAXPY=SAXPY -DDASUM=SASUM -DDSCAL=SSCAL \ -DDDOT=SDOT -DDCOPY=SCOPY -DDGEMV=SGEMV -DIDAMAX=ISAMAX \ -DDERF=ERF -DDERFC=ERFC -DDROT=SROT -DDGER=SGER \ -DIDMIN=ISMIN -DDGELSS=SGELSS -DDGESV=SGESV -DDGETRF=SGETRF \ -DDGETRI=SGETRI -DDSPEV=SSPEV -DDSYGV=SSYGV -DIDAMIN=ISAMIN \ -DDSWAP=SSWAP -DDSYRK=SSYRK -DDNRM2=SNRM2 -DZSCAL=CSCAL \ -DZAXPY=CAXPY -DZDOTC=CDOTC -DZGEMV=CGEMV -DZGEMM=CGEMM \ -DZHEGV=CHEGV -DZHEEV=CHEEV -DDZNRM2=SCNRM2 -DDPOTRF=SPOTRF \ -DDTRTRI=STRTRI -DDTRMM=STRMM -DZHERK=CHERK -DZPOTRF=CPOTRF \ -DZTRTRI=CTRTRI -DZTRMM=CTRMM -DIMAG=AIMAG -DZCOPY=CCOPY \ -DDSYEV=SSYEV -DZGETRF=CGETRF -DDSYEVX=SSYEVX -DDSBEVX=SSBEVX \ -DZHEEVX=CHEEVX -DZHBEVX=CHBEVX -DZGETRI=CGETRI -DDSTEV=SSTEV \ -DZGEEV=CGEEV -DDSYMM=SSYMM -DDPOSV=SPOSV -DDSYR=SSYR \ -DZHPEV=CHPEV -DDGEEV=SGEEV -DSYSV=SSYSV' AR='ar' RANLIB='ranlib' if [ $debug ]; then echo "No debug version for ${Configuration}" >&2 exit 1 else FC='f77sx -c' LD='f77sx' fi ;; "NEC-SX4") IRAT=1 FFLAGS_GROMOS='-Dgood_luck' FFLAGS='-sx4 -ew -float0 -f0 -Pstatic \ -V -R5 -Cvopt -pi expin=util.f \ -I /sx5/usr/include \ -Wf"-pvctl noassume loopcnt=99999999 fullmsg vr256 \ vwork=static vworksz=4M novlchk noverrchk"' LFLAGS='$(FFLAGS) -Wl"-h lib_cyclic -h muldefs" -L/apps/mathkeisan/lib -llapack_64 -lblas_64' CPP='/usr/ccs/lib/cpp -P' CPPFLAGS='-D__NEC -USX -DFFT_DEFAULT -DLAPACK -D__VECTOR' AR='sxar' RANLIB='touch' AWK='/usr/xpg4/bin/awk' if [ $debug ]; then echo "No debug version for ${Configuration}" >&2 exit 1 else CC='sxcc -clear' FC='sxf90 -clear -c' LD='sxf90 -clear' fi ;; "NEC-SX5_obsolete") IRAT=1 FFLAGS_GROMOS='-Dgood_luck' FFLAGS='-sx5 -ew -float0 -f0 -Pstack \ -V -R5 -Cvopt \ -I /sx5/usr/include \ -Wf"-pvctl noassume loopcnt=99999999 fullmsg vr256 \ vwork=stack vworksz=100M novlchk noverrchk"' LFLAGS='$(FFLAGS) -L/sx5/usr/local/mpack/lib -llapack_64 -lblas_64' CPP='/usr/ccs/lib/cpp -P' CPPFLAGS='-D__NEC -USX -DFFT_DEFAULT -DLAPACK -D__VECTOR' AR='ar' RANLIB='ranlib' AWK='/usr/xpg4/bin/awk' if [ $debug ]; then echo "No debug version for ${Configuration}" >&2 exit 1 else CC='sxcc' FC='sxf90 -c' LD='sxf90' fi ;; "NEC-SX5-MPI_obsolete") IRAT=1 FFLAGS_GROMOS='-Dgood_luck' FFLAGS='-sx5 -ew -float0 -f0 -Pstack \ -V -R5 -Cvopt \ -I /sx5/usr/include \ -Wf"-pvctl noassume loopcnt=99999999 fullmsg vr256 \ vwork=stack vworksz=100M novlchk noverrchk"' LFLAGS='$(FFLAGS) -L/sx5/usr/local/mpack/lib -llapack_64 -lblas_64 -lmpiw' CPP='/usr/ccs/lib/cpp -P' CPPFLAGS='-D__NEC -USX -DFFT_DEFAULT -DLAPACK -D__VECTOR -DPARALLEL -DMP_LIBRARY=__MPI' AR='sxar' RANLIB='ranlib' AWK='/usr/xpg4/bin/awk' if [ $debug ]; then echo "No debug version for ${Configuration}" >&2 exit 1 else CC='sxcc' FC='sxf90 -c' LD='sxf90' fi ;; "NEC-SX5") IRAT=1 FFLAGS_GROMOS='-Dgood_luck' FFLAGS='-sx5 -ew -float0 -f0 -Pstatic \ -V -R5 -Cvopt -pi expin=util.f \ -I /sx5/usr/include \ -Wf"-pvctl noassume loopcnt=99999999 fullmsg vr256 \ vwork=static vworksz=4M novlchk noverrchk"' LFLAGS='$(FFLAGS) -Wl"-h lib_cyclic -h muldefs" \ -L/apps/mathkeisan/lib -llapack_64 -lblas_64' CPP='/usr/ccs/lib/cpp -P' CPPFLAGS='-D__NEC -USX -DFFT_DEFAULT -DLAPACK -D__VECTOR' AR='sxar' RANLIB='touch' AWK='/usr/xpg4/bin/awk' if [ $debug ]; then echo "No debug version for ${Configuration}" >&2 exit 1 else CC='sxcc -clear' FC='sxf90 -clear -c' LD='sxf90 -clear' fi ;; "NEC-SX5-MPI") IRAT=1 FFLAGS_GROMOS='-Dgood_luck' FFLAGS='-sx5 -ew -float0 -f0 -Pstatic \ -V -R5 -Cvopt -pi expin=util.f \ -I /sx5/usr/include \ -Wf"-pvctl noassume loopcnt=99999999 fullmsg vr256 \ vwork=static vworksz=4M novlchk noverrchk"' LFLAGS='$(FFLAGS) -Wl"-h lib_cyclic -h muldefs" -L/apps/mathkeisan/lib -llapack_64 -lblas_64 -lmpiw' CPP='/usr/ccs/lib/cpp -P' CPPFLAGS='-D__NEC -USX -DFFT_DEFAULT -DLAPACK -D__VECTOR -DPARALLEL -DMP_LIBRARY=__MPI' AR='sxar' RANLIB='touch' AWK='/usr/xpg4/bin/awk' if [ $debug ]; then echo "No debug version for ${Configuration}" >&2 exit 1 else CC='sxcc -clear' FC='sxf90 -clear -c' LD='sxf90 -clear' fi ;; "FUJITSU-VPP5000") #Fujitsu VPP5000 - Sequential Version - Grenoble IRAT=2 FFLAGS='' FFLAGS_GROMOS='-Dgood_luck' LFLAGS='-L/usr/lan/lib64 -llapackvp -lblasvp' CPP='/lib/cpp -P' CPPFLAGS='-DPOINTER8 -DMALLOC8 -DLAPACK -DFFT_DEFAULT -D_vpp_ -D__VECTOR' CFLAGS=' $(CPPFLAGS)' AR='ar' RANLIB='ranlib' if [ $debug ]; then FC='frt -c -g -Da -Ds -On' LD='frt -g -Da -Ds -On' else #for vpsi.F use -Ob instead of -Of because of Segmentation fault FC='frt -Aw -Sw -c -Of -Kfast -X7' LD='frt -Of -Kfast -X7' fi ;; "FUJITSU-VPP") #Fujitsu VPP700 - Sequential Version - Grenoble IRAT=2 FFLAGS='' FFLAGS_GROMOS='-Dgood_luck' LFLAGS='-L/usr/local/lib -llapack -lblas' CPP='/lib/cpp -P' CPPFLAGS='-DLAPACK -DFFT_DEFAULT -D_vpp_ -D__VECTOR' CFLAGS=' $(CPPFLAGS)' AR='ar' RANLIB='ranlib' if [ $debug ]; then FC='frt -c -g -Da -Ds -On' LD='frt -g -Da -Ds -On' else #for vpsi.F use -Ob instead of -Of because of Segmentation fault FC='frt -Aw -Sw -c -Of -Kfast -X7 -Neg' LD='frt -Of -Kfast -X7 -Ne' fi ;; "FUJITSU-VPP-JPN") #Fujitsu VPP700 - Sequential Version - Japan #Warning: on japanese VPP comment out OBJ_CC and # shmemory & sysdepend IRAT=2 FFLAGS='' FFLAGS_GROMOS='-Dgood_luck' LFLAGS='-L/opt/lib -llapackvp -lblasvp' CPP='/usr/ccs/lib/cpp -P' CPPFLAGS='-DLAPACK -DFFT_DEFAULT -D_vpp_ -D_vpp_old -D__VECTOR \ -DFDATE_=FDATE -DGETUID=GETPID' CFLAGS=' $(CPPFLAGS)' AR='ar' RANLIB='ranlib' if [ $debug ]; then FC='frtpx -c -g -Da -Ds -On' LD='vppld -g -Da -Ds -On' else #for vpsi.F use -Ob instead of -Of because of Segmentation fault FC='frtpx -c -Ob -Sw -Kfast -X7 -Ne -Aabw2y' LD='vppld -Ob -Kfast -X7 -Ne -Aabw2y' fi ;; "FUJITSU-VPP-MPI") #Fujitsu VPP700 - Parallel Version - Grenoble IRAT=2 FFLAGS='' FFLAGS_GROMOS='-Dgood_luck' LFLAGS='-Wl,-P,-J -dn \ -L/usr/lang/mpi2/lib -lmpi -lmp -lcvp \ -L/usr/local/lib -llapack -lblas' CPP='/lib/cpp -P' CPPFLAGS='-DLAPACK -DFFT_DEFAULT -D_vpp_ -D__VECTOR \ -DPARALLEL -DMP_LIBRARY=__MPI' CFLAGS=' $(CPPFLAGS)' AR='ar' RANLIB='ranlib' if [ $debug ]; then FC='frt -c -g -Da -Ds -On -I/usr/lang/mpi2/include' LD='frt -g -Da -Ds -On' else #for vpsi.F use -Ob instead of -Of because of Segmentation fault #/usr/lang/mpi/include FC='frt -Aw -Sw -c -Ob -Kfast -X7 -Ne -I/usr/lang/mpi2/include' LD='frt -Of -Kfast -X7 -Ne' fi ;; "FUJITSU-VPP-MPJP") #Fujitsu VPP700 - Parallel Version - Japan #Warning: on japanese VPP comment out OBJ_CC and # shmemory & sysdepend IRAT=2 FFLAGS='' FFLAGS_GROMOS='-Dgood_luck' LFLAGS='-Wl,-P,-J,-dy -L/usr/lang/lib -llapackvp -lblasvp \ -L/usr/lang/mpi2/lib -lmpi -lmp -lspfs -lpx -lelf \ -lgen -lm -lc -lrpcsvc -lsocket -lnsl -lcvp' CPP='/usr/ccs/lib/cpp -P' CPPFLAGS='-DLAPACK -DFFT_DEFAULT -D_vpp_ -D_vpp_old -D__VECTOR \ -DFDATE_=FDATE -DGETUID=GETPID \ -DPARALLEL -DMP_LIBRARY=__MPI' CFLAGS=' $(CPPFLAGS)' AR='ar' RANLIB='ranlib' if [ $debug ]; then FC='frtpx -c -g -Da -Ds -On -I/opt/local/include/vppmpi2' LD='vppld -g -Da -Ds -On' else #for vpsi.F use -Ob instead of -Of because of Segmentation fault #/usr/lang/mpi/include FC='frtpx -c -Ob -Sw -Kfast -X7 -Ne -Aabw2y -I/opt/local/include/vppmpi2' LD='vppld -Ob -Kfast -X7 -Ne -Aabw2y' fi ;; "PC-PGI") IRAT=2 CFLAGS='' CPP='/lib/cpp -P -C -traditional' CPPFLAGS='-D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT' #install 1 # FFLAGS='' # LFLAGS='-llapack -lblas' #install 2 # FFLAGS='' # LFLAGS='-llapack -lf77blas -latlas -lf2c \ #install 3 FFLAGS='-Mr8 -pc64 -Msignextend -Msecond_underscore' LFLAGS='-llapack -lf77blas -latlas' FFLAGS_GROMOS='-Dgood_luck' if [ $debug ]; then FC='pgf77 -c -g' CC='gcc -g -Wall' LD='pgf77 -g' else FC='pgf77 -c -fast' CC='gcc -O2 -Wall' LD='pgf77 -fast' fi ;; "PC-PGI-MPI") IRAT=2 CFLAGS='' CPP='/lib/cpp -P -C -traditional' CPPFLAGS='-D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT \ -DPARALLEL -DMP_LIBRARY=__MPI -DMYRINET' #install 1 # FFLAGS='-I/usr/local/mpich/include/' # LFLAGS='-llapack -lblas -lpgc -lpgftnrtl' #install 2 # FFLAGS='-I/usr/local/mpich/include/' # LFLAGS='-L/usr/pgi/linux86/lib \ # -L/usr/local/mpich/build/LINUX/ch_p4/lib/ -lmpich \ # -llapack -lintelblas -lpgc -lpgftnrtl' #install 3 # FFLAGS='-Mr8 -pc64 -Msignextend -Msecond_underscore' # LFLAGS='-llapack -lblas' #install 4 FFLAGS='-Mr8 -pc64 -byteswapio -Msignextend -Msecond_underscore' LFLAGS='-llapack -lf77blas -latlas -byteswapio' FFLAGS_GROMOS=' -r8' if [ $debug ]; then # FC='pgf90 -c -g -w ' # CC='cc -g -sb -C -errtags' # LD='pgf90 -g' FC='mpif77 -c -g' CC='mpicc -g' LD='mpif77 -g' else # FC='pgf90 -c -O4 -w -fast ' # CC='cc -O' # LD='pgf90 -O4' FC='mpif77 -c -fast' CC='mpicc -O2 -Wall' LD='mpif77 -fast' fi ;; "PC-ABSOFT") IRAT=2 CFLAGS='' #CPP='pgf90 -F' CPP='/lib/cpp -P -C' CPPFLAGS='-D__NOINT8 -D__Linux -D__ABSOFT -DLAPACK -DFFT_DEFAULT' #-sb is to use Workshop package FFLAGS='' FFLAGS_GROMOS='-Dgood_luck' # LFLAGS='-L/usr/lib/lapack -L/usr/absoft/lib -lm -llapack -lblas \ # -lU77 -lf2c' LFLAGS='-L/usr/absoft/lib -llapack -lblas -lU77' if [ $debug ]; then FC='f90 -c -B108 -YEXT_NAMES=LCS -g' CC='cc -g -sb -C -errtags' LD='f90 -g -X-Bstatic' else # -B108: append underscore; -B100: PentiumII or higher; # -YEXT_NAMES=LCS: fold to lowercase FC='f90 -c -B108 -B100 -YEXT_NAMES=LCS -O' CC='cc -g -sb -C -errtags' LD='f90 -O -X-Bstatic' CC='cc -O' fi ;; "PC-ABSOFT-MPI") IRAT=2 CFLAGS='' #CPP='pgf90 -F' CPP='/lib/cpp -P -C' CPPFLAGS='-D__NOINT8 -D__Linux -D__ABSOFT -DLAPACK -DFFT_DEFAULT \ -DPARALLEL -DMP_LIBRARY=__MPI' #-sb is to use Workshop package #-sb is to use Workshop package FFLAGS='-I/usr/local/mpich/include/' FFLAGS_GROMOS='-Dgood_luck' # LFLAGS='-L/usr/lib/lapack -L/usr/absoft/lib -lm -llapack -lblas \ # -lU77 -lf2c -L/usr/local/mpich/build/LINUX/ch_p4/lib/ -lmpich' LFLAGS='-L/usr/absoft/lib -llapack -lblas -lU77\ -L/usr/local/mpich/build/LINUX/ch_p4/lib/ -lmpich' if [ $debug ]; then FC='f90 -c -B108 -YEXT_NAMES=LCS -g' CC='cc -g -sb -C -errtags' LD='f90 -g -X-Bstatic' else # -B108: append underscore; -B100: PentiumII or higher; # -YEXT_NAMES=LCS: fold to lowercase FC='f90 -c -B108 -B100 -YEXT_NAMES=LCS -O' CC='cc -g -sb -C -errtags' LD='f90 -O -X-Bstatic' CC='cc -O' fi ;; "PC-IFC") MKL_LIB=/opt/intel/mkl/lib/64/ echo 'We use the Intel Library Kernel.' >&2 if [ "${MKL_LIB}" = "" ]; then echo "The variable MKL_LIB gives the location of this library." >&2 echo "The variable MKL_LIB does not exist or is empty." >&2 exit 2 fi IRAT=2 CFLAGS='' CPP='/lib/cpp -P -C -traditional' CPPFLAGS='-D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT -DLINUX_IFC' #install 1 # FFLAGS='' # LFLAGS='-llapack -lblas' #install 2 # FFLAGS='' # LFLAGS='-llapack -lf77blas -latlas -lf2c \ #install 3 # FFLAGS=' -pc64 -unroll -w90 -w95' FFLAGS=' -pc64 -w90 -w95' # LFLAGS='-llapack -lf77blas -latlas -Vaxlib' LFLAGS='-L${MKL_LIB} -lmkl_lapack -lmkl_itp -lpthread -Vaxlib' FFLAGS_GROMOS='-Dgood_luck' if [ $debug ]; then FC='ifc -c -g' CC='gcc -g -Wall' LD='ifc -g' else FC='ifc -c -O3 -tpp6 -axiM' CC='gcc -O2 -Wall' LD='ifc -O3 -tpp6 -axiM' fi ;; "ITANIUM-EFC") echo 'We use the Intel Library Kernel.' >&2 if [ "${MKL_LIB}" = "" ]; then echo "The variable MKL_LIB gives the location of this library." >&2 echo "The variable MKL_LIB does not exist or is empty." >&2 exit 2 fi IRAT=2 CFLAGS='' CPP='/lib/cpp -P -C -traditional' CPPFLAGS='-D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT -DLINUX_IFC -DPOINTER8' FFLAGS=' -pc64 -w90 -w95' LFLAGS='-L${MKL_LIB} -lmkl_lapack -lmkl_itp -lpthread -Vaxlib' FFLAGS_GROMOS='-Dgood_luck' if [ $debug ]; then FC='efc -c -g' CC='gcc -g -Wall' LD='efc -g' else FC='efc -c -O3' CC='gcc -O2 -Wall' LD='efc -O3' fi ;; *) echo "Configure: Unknown configuration '${Configuration}'" >&2 Message exit 2 ;; esac #--------------------------------------------------------------------# #End of Configurations # #--------------------------------------------------------------------# # File descriptor usage: # 0 standard input # 1 file creation (standard output or makefile) # 2 errors and warnings # 3 Makefile if $makefile or &1 echo "Default configuration for $Configuration." >&2 if [ $debug ]; then echo "Debug option is used." >&2 fi #Default DEST is . DEST=${DEST:-'.'} #Check if DEST directory exists. if [ ! -d ${DEST} ]; then echo "The directory ${DEST} does not exist" >&2 exit 1 fi if [ ! -w ${DEST} ]; then echo "The directory ${DEST} has no write permission" >&2 exit 1 fi #Create Makefile if output if [ $makefile ]; then echo "Creation of Makefile: ${DEST}/Makefile" >&2 exec 3>${DEST}/Makefile else echo "Use standard output for the Makefile." >&2 exec 3>&1 fi cat << END >&3 #---------------------------------------------------------------------------- # Makefile for cpmd.x (plane wave electronic calculation) # Configuration: ${Configuration} # Creation of Makefile: `date '+%b %e %Y'` # on `uname -a` # Author: `who am i | cut -d' ' -f 1` #---------------------------------------------------------------------------- # SHELL = /bin/sh # #--------------- Default Configuration for $Configuration --------------- SRC = . DEST = . BIN = . END if [ $qmmm ]; then if [ -f QMMM_OBJECTS ]; then QMMM_FLAGS='-D__GROMOS' else printf "\nThe file QMMM_OBJECTS does not exist.\n" >&2 echo "The file QMMM_OBJECTS does not exist" >&2 exit 1 fi else QMMM_FLAGS=' ' CPPFLAGS_GROMOS=' ' FFLAGS_GROMOS=' ' fi cat << END >&3 #QMMM_FLAGS = -D__QMECHCOUPL #QMMM_LIBS = -L. -lmm FFLAGS = ${FFLAGS} LFLAGS = ${LFLAGS} \$(QMMM_LIBS) CFLAGS = ${CFLAGS} CPP = ${CPP} CPPFLAGS = ${CPPFLAGS} ${QMMM_FLAGS} END if [ $qmmm ]; then cat << END >&3 CPPFLAGS_GROMOS = ${CPPFLAGS_GROMOS} FFLAGS_GROMOS = ${FFLAGS_GROMOS} END fi cat << END >&3 CC = ${CC} FC = ${FC} LD = ${LD} AR = ${AR} #---------------------------------------------------------------------------- END #There is Personal Configuration. if [ $opt -eq 1 ]; then printf "Personal configurations..." >&2 #Check the options and personal variables cat << END >&3 #---------------------------------------------------------------------------- # Personal Configuration #---------------------------------------------------------------------------- END i=1 while [ $i -le $# ]; do eval option=\$$i case $option in -DEST=*) #Special case for DEST (only used for makefile) ;; -*=*) var=`echo $option | cut -c2- | cut -d= -f 1` val=`echo $option | cut -c2- | cut -d= -f 2` echo "$var = $val" >&3 eval $var='$val' ;; *) ;; esac i=`expr $i + 1` done #Default personal option if [ $DEST != "." ]; then if [ -z "$SRC" ]; then SRC=`pwd` echo "SRC = $SRC" >&3 fi fi if [ -n "$SRC" ]; then echo "FC = $FC -I\$(SRC)" >&3 fi cat << END >&3 #---------------------------------------------------------------------------- # End of Personal Configuration #---------------------------------------------------------------------------- END echo "done." >&2 if [ -n "$BIN" ]; then echo "cpmd.x executable will be in: $BIN" >&2 fi fi #End of Personal Configuration. #Default SRC is . SRC=${SRC:-'.'} echo "The source directory is: $SRC" >&2 echo "The object directory is: $DEST" >&2 #Now we change irat if necessary if [ -f ${DEST}/irat.inc ]; then iratfile="${DEST}/irat.inc" else iratfile="irat.inc" fi irat=`awk -F= '/PARAMETER/ { print substr($2,1,1) }' $iratfile` if [ ${irat} != ${IRAT} -o ! -f ${DEST}/irat.inc ]; then echo "We change the file $iratfile " \ "[old irat=${irat}, new irat=${IRAT}]" >&2 if [ -w /dev/null ]; then exec 4> /dev/null else exec 4>&2 fi irw=1; if [ ! -w $iratfile ]; then chmod u+w $iratfile; irw=0; fi ed -s $iratfile << END >&4 /PARAMETER d i PARAMETER(IRAT=${IRAT}) . w ${DEST}/irat.inc q END iratchk=`awk -F= '/PARAMETER/ { print substr($2,1,1) }' $iratfile` if [ $iratchk -eq $IRAT ]; then echo "The file ${DEST}/irat.inc has been correctly changed." >&2 else echo "ERROR: could not change file \"irat.inc\"" >&2 exit 1 fi if [ $irw -eq 0 ]; then chmod u-w $iratfile; fi else echo "The file ${DEST}/irat.inc is correct." >&2 fi #We change gromos.h if necessary if [ -f ${DEST}/gromos.h ]; then gromosfile="${DEST}/gromos.h" else gromosfile="gromos.h" fi comm=`awk 'BEGIN{comm=0} {if (index(toupper($0),"INCLUDE") != 0) {if (toupper($1)=="c" || $1=="!") comm=1}} END{ print comm}' ${gromosfile}` if [ $qmmm ]; then if [ $comm -eq 1 -o ! -f ${DEST}/gromos.h ]; then #if gromos not writable give the good right. if [ -f ${DEST}/gromos.h -a ! -w ${DEST}/gromos.h ]; then echo "+ chmod u+w ${DEST}/gromos.h" >&2 chmod u+w ${DEST}/gromos.h fi cat << END > ${DEST}/gromos.h include 'Gromos/toposz.h' include 'Gromos/topoar.h' include 'Gromos/coordsz.h' include 'Gromos/box.h' END echo "The file ${DEST}/gromos.h is changed." >&2 else echo "The file ${DEST}/gromos.h is consistent with qmmm." >&2 fi else if [ $comm -eq 0 -o ! -f ${DEST}/gromos.h ]; then #if gromos not writable give the good right. if [ -f ${DEST}/gromos.h -a ! -w ${DEST}/gromos.h ]; then echo "+ chmod u+w ${DEST}/gromos.h" >&2 chmod u+w ${DEST}/gromos.h fi cat << END > ${DEST}/gromos.h ! include 'Gromos/toposz.h' ! include 'Gromos/topoar.h' ! include 'Gromos/coordsz.h' ! include 'Gromos/box.h' END echo "The file ${DEST}/gromos.h is changed." >&2 else echo "The file ${DEST}/gromos.h is consistent with normal qm." >&2 fi fi #Now DEST is always ./ DEST='.' #Default SRC SRC=${SRC:-'.'} #Print OBJECTS if [ -f OBJECTS ]; then printf "Add OBJECTS (object files)..." >&2 cat OBJECTS >&3 echo "done." >&2 else printf "\nThe file OBJECTS does not exist.\n" >&2 echo "The file OBJECTS does not exist" >&2 exit 1 fi #QMMM OBJECTS if [ $qmmm ]; then printf "Add QMMM_OBJECTS (object files)..." >&2 cat QMMM_OBJECTS >&3 echo "done." >&2 fi #Include files printf "Add INCFILES (include files)..." >&2 IncludeFile=`ls *.inc` printf "INCFILES = " >&3 i=0 for name in ${IncludeFile} do if [ $i -eq 6 ]; then printf "\\\\\n " >&3 i=0 fi i=`expr $i + 1` printf "%s " ${name} >&3 done printf "\n\n" >&3 echo "done." >&2 #QMMM Include files if [ $qmmm ]; then printf "Add Gromos INCFILES (include files)..." >&2 IncludeFile=`ls Gromos/*.h` printf "QMMM_INCFILES = " >&3 i=0 for name in ${IncludeFile} do if [ $i -eq 6 ]; then printf "\\\\\n " >&3 i=0 fi i=`expr $i + 1` printf "%s " ${name} >&3 done printf "\n\n" >&3 echo "done." >&2 printf "INCFILES = \$(INCFILES) \$(QMMM_INCFILES) \n" >&3 fi printf "Add explicit rules..." >&2 if [ $qmmm ]; then OBJ_GRM='$(OBJECTS_GROMOS)' else OBJ_GRM=' ' fi cat << END >&3 #---------------------------------------------------------------------------- # Compile cpmd.x #---------------------------------------------------------------------------- cpmd.x : \$(OBJECTS) ${OBJ_GRM} \$(OBJ_CC) rm -f timetag.f \$(CPP) \$(CPPFLAGS) \$(SRC)/timetag.F \$(DEST)/timetag.f \$(FC) \$(FFLAGS) \$(DEST)/timetag.f rm -f cpmd.x if [ "\$(BIN)" != "." ]; then ln -s \$(BIN)/cpmd.x cpmd.x; fi \$(LD) -o \$(BIN)/cpmd.x timetag.o \$(OBJECTS) \$(OBJ_CC) \$(LFLAGS) ${OBJ_GRM} #---------------------------------------------------------------------------- # Generate library libcpmd.a #---------------------------------------------------------------------------- lib : \$(OBJ_LIB) rm -f timetag.f \$(CPP) \$(CPPFLAGS) \$(SRC)/timetag.F \$(DEST)/timetag.f \$(FC) \$(FFLAGS) \$(DEST)/timetag.f \$(AR) libcpmd.a timetag.o \$(OBJ_LIB) \$(RANLIB) libcpmd.a #---------------------------------------------------------------------------- # Generate the manual #---------------------------------------------------------------------------- doc : manual.ps docpdf: manual.pdf manual.ps: manual.dvi dvips manual.dvi manual.dvi: \$(SRC)/manual.tex latex \$(SRC)/manual.tex makeindex manual latex \$(SRC)/manual.tex manual.pdf: \$(SRC)/manual.tex pdflatex \$(SRC)/manual.tex makeindex manual pdflatex \$(SRC)/manual.tex #---------------------------------------------------------------------------- # Remove all *.o and *.f #---------------------------------------------------------------------------- clean : rm -f \$(OBJECTS) \$(OBJ_CC) \$(DEST)/\$(OBJECTS:.o=.f) rm -f *~ .*~ *.o *.f rm -f *.aux *.brf *.dvi *.idx *.ilg *.ind *.log rm -f *.out *.ps *.pdf *.toc #---------------------------------------------------------------------------- # Explicit rules #---------------------------------------------------------------------------- .SUFFIXES: .SUFFIXES: .o .f .F \$(OBJECTS:.o=.f) : rm -f \$@ \$(CPP) \$(CPPFLAGS) \$(SRC)/\$(@:.f=.F) \$(DEST)/\$@ \$(OBJECTS) : \$(FC) \$(FFLAGS) \$(DEST)/\$< -o \$(DEST)/\$@ \$(OBJ_CC) : \$(CC) \$(CPPFLAGS) \$(CFLAGS) -c \$(SRC)/\$(@:.o=.c) END if [ $qmmm ]; then cat << END >&3 \$(OBJECTS_GROMOS:.o=.f) : rm -f \$@ \$(CPP) \$(CPPFLAGS_GROMOS) \$(SRC)/\$(@:.f=.F) \$(DEST)/\$@ \$(OBJECTS_GROMOS) : \$(FC) \$(FFLAGS_GROMOS) \$(DEST)/\$< -o \$(DEST)/\$@ END fi #---------------------------------------------------------------------------- cat << END >&3 #---------------------------------------------------------------------------- # Dependencies #---------------------------------------------------------------------------- END echo "done." >&2 printf "Create dependencies..." >&2 FortranFiles=`ls *.F *.c ` for name in ${FortranFiles} do if [ $verbose ]; then printf "[%s]" $name fi ${AWK} -v qmmm=${qmmm} 'NR==1 { Ninclude = 2; OldInclude["pimd.inc"] = 0; OldInclude["mpif.h"] = 0; MaxLength=60; ll = length(FILENAME); prefix = substr(FILENAME,1,ll-2); suffix = substr(FILENAME,ll-1,2); src = "$(SRC)"; dest = "$(DEST)"; #To have the quote. quote = sprintf("%c",39); if (suffix == ".F") { line = sprintf("%s.f:", prefix); printf "%-16s%s/%s%s\n", line,src,prefix,suffix; suffix = ".f"; } line = sprintf("%s.o:", prefix); if (suffix == ".c") { line = sprintf("%-16s%s/%s%s",line,src,prefix,suffix); } else { line = sprintf("%-16s%s%s",line,prefix,suffix); } } /^[ ]*INCLUDE/ || /^[ ]*include/ { split($0,a,quote); Name = a[2]; no = 0; if (Ninclude != 0) { for ( Include in OldInclude ) { if (Include == Name ) { no = 1; break; } } } if((Name == "gromos.h") && (qmmm == 1)) Name=sprintf("Gromos/toposz.h $(SRC)/Gromos/topoar.h $(SRC)/Gromos/coordsz.h $(SRC)/Gromos/box.h") if (no != 1) { Ninclude=Ninclude+1; OldInclude[Name] = 0; lline = length(line); if (lline+2 >= MaxLength) { printf "%s \\\n", line; line = sprintf("%-15s"," "); } if (Name == "irat.inc") { line=sprintf("%s %s/%s",line,dest,Name) } else { line=sprintf("%s %s/%s",line,src,Name) } } } END { printf "%s\n", line }' ${name} >&3 done echo "done dep main." >&2 if [ $qmmm ]; then printf "create gromos dependencies \n" >&2 FortranFiles=`ls Gromos/*.F ` for name in ${FortranFiles} do if [ $verbose ]; then printf "[%s]" $name fi awk 'NR==1 { Ninclude = 2; OldInclude["pimd.inc"] = 0; OldInclude["mpif.h"] = 0; MaxLength=60; ll = length(FILENAME); prefix = substr(FILENAME,1,ll-2); suffix = substr(FILENAME,ll-1,2); src = "$(SRC)/Gromos"; dest = "$(DEST)"; #To have the quote. quote = sprintf("%c",39); if (suffix == ".F") { src = "$(SRC)"; line = sprintf("%s.f:", prefix); printf "%-16s%s/%s%s\n", line,src,prefix,suffix; suffix = ".f"; src = "$(SRC)/Gromos"; } line = sprintf("%s.o:", prefix); if (suffix == ".c") { line = sprintf("%-16s%s/%s%s",line,src,prefix,suffix); } else { line = sprintf("%-16s%s%s",line,prefix,suffix); } } /^[ ]*INCLUDE/ || /^[ ]*include/ { split($0,a,quote); Name = a[2]; no = 0; if(Name=="") no=1; if(Name==" ") no=1; if (Ninclude != 0) { for ( Include in OldInclude ) { if (Include == Name ) { no = 1; break; } } } if (no != 1) { Ninclude=Ninclude+1; OldInclude[Name] = 0; lline = length(line); if (lline+2 >= MaxLength) { printf "%s \\\n", line; line = sprintf("%-15s"," "); } if (Name == "irat.inc") { line=sprintf("%s %s/%s",line,dest,Name) } else { line=sprintf("%s %s/%s",line,src,Name) } } } END { printf "%s\n", line }' ${name} >&3 done FortranFiles=`ls MM_Interface/*.F` printf "create mm_interface dependencies \n" >&2 for name in ${FortranFiles} do if [ $verbose ]; then printf "[%s]" $name fi awk 'NR==1 { Ninclude = 2; OldInclude["pimd.inc"] = 0; OldInclude["mpif.h"] = 0; MaxLength=60; ll = length(FILENAME); prefix = substr(FILENAME,1,ll-2); suffix = substr(FILENAME,ll-1,2); src = "$(SRC)/MM_Interface"; dest = "$(DEST)"; #To have the quote. quote = sprintf("%c",39); if (suffix == ".F") { src = "$(SRC)"; line = sprintf("%s.f:", prefix); printf "%-16s%s/%s%s\n", line,src,prefix,suffix; suffix = ".f"; src = "$(SRC)/MM_Interface"; } line = sprintf("%s.o:", prefix); if (suffix == ".c") { line = sprintf("%-16s%s/%s%s",line,src,prefix,suffix); } else { line = sprintf("%-16s%s%s",line,prefix,suffix); } } /^[ ]*INCLUDE/ || /^[ ]*include/ { split($0,a,quote); Name = a[2]; no = 0; if (Ninclude != 0) { for ( Include in OldInclude ) { if (Include == Name ) { no = 1; break; } } } if (no != 1) { Ninclude=Ninclude+1; OldInclude[Name] = 0; lline = length(line); if (lline+2 >= MaxLength) { printf "%s \\\n", line; line = sprintf("%-15s"," "); } if (Name == "irat.inc") { line=sprintf("%s %s/%s",line,dest,Name) } else { line=sprintf("%s %s/%s",line,src,Name) } } } END { printf "%s\n", line }' ${name} >&3 done cat << END >&3 tar : tar -cvf code.tar Configure *OBJ* */mm_diff */QMMMHELP.html *F *inc *c *h */*F */*h echo 'code.tar created' END fi echo "done." >&2 echo "O.K." >&2 exit 0 From b.zarychta at phys.keele.ac.uk Wed Jan 22 18:33:38 2003 From: b.zarychta at phys.keele.ac.uk (Zak) Date: Wed, 22 Jan 2003 17:33:38 +0000 Subject: [CPMD-list] Re help on compilation Message-ID: <200301221733.38740.phd15@phys.keele.ac.uk> Dear Group, I am trying to compile the latest version of the CPMD code on an intel PIII PC using IFC. I have configured the the Makefile to PC-IFC and at the suggestion of past e-mails appended the Configure file for the use of intel's mkl. ${MKL_LIB} enviroment variable has been set to /opt/intel/mkl/lib/32/:/opt/intel/mkl/lib/64/ in .bashrc however the code does not compile and i get this error ld: cannot find -lmkl_itp make: *** [cpmd.x] Error 1 The appendment to the Configure file is as follows: "PC-IFC") echo 'We use the Intel Library Kernel.' >&2 if [ "${MKL_LIB}" = "" ]; then echo "The variable MKL_LIB gives the location of this library." >&2 echo "The variable MKL_LIB does not exist or is empty." >&2 exit 2 fi IRAT=2 CFLAGS='' CPP='/lib/cpp -P -C -traditional' CPPFLAGS='-D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT -DLINUX_IFC' #install 1 # FFLAGS='' # LFLAGS='-llapack -lblas' #install 2 # FFLAGS='' # LFLAGS='-llapack -lf77blas -latlas -lf2c \ #install 3 # FFLAGS=' -pc64 -unroll -w90 -w95' FFLAGS=' -pc64 -w90 -w95' # LFLAGS='-llapack -lf77blas -latlas -Vaxlib' LFLAGS='-L${MKL_LIB} -L${MKL_LIB2} -lmkl_lapack -lmkl_itp -lpthread -Vaxlib' FFLAGS_GROMOS='-Dgood_luck' if [ $debug ]; then FC='ifc -c -g' CC='gcc -g -Wall' LD='ifc -g' else FC='ifc -c -O3 -tpp6 -axiM' CC='gcc -O2 -Wall' LD='ifc -O3 -tpp6 -axiM' fi ;; Any help would be greatly appretiated Zak From cur at zurich.ibm.com Fri Jan 24 09:58:16 2003 From: cur at zurich.ibm.com (Alessandro Curioni) Date: Fri, 24 Jan 2003 09:58:16 +0100 Subject: [CPMD-list] CPMD: New Version 3.7 available for downloading Message-ID: Version 3.7 is now finally ready for distribution. ?It is a major upgrade from version 3.5. The main ?improvements and changes are: -Time Dependent DFT implementation for the calculation of excited states; ?Molecular Dynamics in the excited States. -Linear Response implementation for the calculation of IR ?and Raman Vibrational Spectra. -Linear Response Implementation for the calculation of NMR properties. -Linear Scaling optimizers for the geometry optimization and transition state search. -Direct Minimization of the Energy with k points -OpenMP parallelization -General Fixes -New Manual -Test Suite If you have a license for cpmd 3.5, you can use the same userid/password to download the new version. Otherwise, request a new licence on-line. CPMD is copyrighted by IBM Corp and MPI ?Stuttgart From Ari.P.Seitsonen at iki.fi Fri Jan 24 11:23:26 2003 From: Ari.P.Seitsonen at iki.fi (Ari.P.Seitsonen at iki.fi) Date: Fri, 24 Jan 2003 11:23:26 +0100 Subject: [CPMD-list] compilation In-Reply-To: <200301181621.24743.phd15@phys.keele.ac.uk> (message from Zak on Sat, 18 Jan 2003 16:21:24 +0000) References: <200301181621.24743.phd15@phys.keele.ac.uk> Message-ID: <200301241023.h0OANQl07141@magadino.cscs.ch> Dear Zak, > i am fairly inexperienced in the configueation and compilation of large > programs. However following the advice of recent e-mails i am endevouring to > make the cpmd code for intel pentium III using ifc. Attached are the > Configure, Makefile and errors that I have encountered. Any help would be > greatly appreciated. I only saw the Configure (which we all have, no need to include that), could you please send the errors to the list? Then we might be able to help. Did you use './Configure PC-IFC' to create the 'Makefile', did you modify the Makefile after that? Greetings, apsi -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland From b.zarychta at phys.keele.ac.uk Fri Jan 24 11:32:41 2003 From: b.zarychta at phys.keele.ac.uk (Zak) Date: Fri, 24 Jan 2003 10:32:41 +0000 Subject: [CPMD-list] files_for_vers_3.7 Message-ID: <200301241032.41120.phd15@phys.keele.ac.uk> dear Group, I notice that the new cpmd vers 3.7 does not come with the standard PP library, README and licence files that the older versions had. Does this mean that: the old PP lib are incopatible with vers 3.7 and that the new PP generator program has to be used ? the licence for the old versions are applicable for 3.7 ? Also on upon downloadind pp.tar.Z from the contrib library and unziping the forementioned file. I was unable to untar the pp.tar file. I tried this both in the linux envoroment on a PC and in unix on a dec-alpha. the command issued and error were as follows: tar -xvf pp.tar Bolcksize=20 What does this mean ? any help is, as always greatly appreaciated. Zak From Ari.P.Seitsonen at iki.fi Fri Jan 24 11:52:16 2003 From: Ari.P.Seitsonen at iki.fi (Ari.P.Seitsonen at iki.fi) Date: Fri, 24 Jan 2003 11:52:16 +0100 Subject: [CPMD-list] Re help on compilation In-Reply-To: <200301221733.38740.phd15@phys.keele.ac.uk> (message from Zak on Wed, 22 Jan 2003 17:33:38 +0000) References: <200301221733.38740.phd15@phys.keele.ac.uk> Message-ID: <200301241052.h0OAqGa08004@magadino.cscs.ch> Dear Zak, Okay, here was the error message already; sorry for overseeing it first. Have you installed the MKL library on your computer? Apparently yes, since mkl_lapack is found. Did you try leaing out the -lmkl_itp altogether, what are the missing objects then? Sorry for the confusion. Greetings, apsi -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland From cur Fri Jan 24 12:05:09 2003 From: cur (Alessandro Curioni) Date: Fri, 24 Jan 2003 12:05:09 +0100 (MET) Subject: [CPMD-list] files_for_vers_3.7 In-Reply-To: <200301241032.41120.phd15@phys.keele.ac.uk> from "Zak" at Jan 24, 2003 10:32:41 AM Message-ID: <200301241105.MAA21344@cpmd.org> Dear Zak, it was only due to a bad packaging. The std pseudos still work, as I wrote before you don't need a new licence. Now the distribution package has been corrected. Regards, The cpmd team > > dear Group, > > I notice that the new cpmd vers 3.7 does not come with the standard PP > library, README and licence files that the older versions had. > > Does this mean that: > > the old PP lib are incopatible with vers 3.7 and that the new PP generator > program has to be used ? > > the licence for the old versions are applicable for 3.7 ? > > Also on upon downloadind pp.tar.Z from the contrib library and unziping the > forementioned file. I was unable to untar the pp.tar file. I tried this both > in the linux envoroment on a PC and in unix on a dec-alpha. the command > issued and error were as follows: > > tar -xvf pp.tar > Bolcksize=20 > > What does this mean ? > > any help is, as always greatly appreaciated. > > Zak > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://www.cpmd.org/mailman/listinfo/cpmd-list > From cur at zurich.ibm.com Fri Jan 24 16:52:41 2003 From: cur at zurich.ibm.com (Alessandro Curioni) Date: Fri, 24 Jan 2003 16:52:41 +0100 Subject: [CPMD-list] CPMD: New Version 3.7 available for downloading In-Reply-To: Message-ID: The test suite is in contrib/cpmd-test.tar.Z Regards, Alessandro CURIONI, PhD Research Staff Member Computational Biochemistry and Material Science group IBM Research Division - Zurich Research Laboratory Saumerstrasse 4 8003 Rueschlikon - Switzerland e-mail: cur at zurich.ibm.com www: www.zurich.ibm.com Tel: +41-1-7248633 Fax: +41-1-7248958 From eesantis at unity.ncsu.edu Fri Jan 24 19:52:59 2003 From: eesantis at unity.ncsu.edu (Erik Santiso) Date: Fri, 24 Jan 2003 13:52:59 -500 Subject: [CPMD-list] Help compiling CPMD 3.7 In-Reply-To: <200301241052.h0OAqGa08004@magadino.cscs.ch> Message-ID: <200301241853.h0OIr0n17569@uni01mr.unity.ncsu.edu> Hi all! I'm trying to compile CPMD3.7 on a dec-alpha machine, and I'm getting this error on linking. Am I missing some file? Thanks a lot! Erik. rm -f timetag.f cpp -P -C -D__alpha -DPOINTER8 -D__DERF -DLAPACK -DFFT_DEFAULT ./timetag.F ./timetag.f f90 -O -c -align dcommons -convert big_endian ./timetag.f rm -f cpmd.x if [ "." != "." ]; then ln -s ./cpmd.x cpmd.x; fi f90 -O -o ./cpmd.x timetag.o cpmd.o softex.o envir.o setcnst.o control.o control_def.o control_pri.o control_bcast.o control_test.o header.o inscan.o memory.o freem.o readsr.o timer.o ttimp.o timec.o stopgm.o util.o dftin.o sysin.o ratom.o recpnew.o ghermit.o detsp.o coninp.o prmem.o setsys.o genxc.o setsc.o numpw.o cry.o latgen.o recips.o functionals.o lsd_func.o rinit.o rinforce.o rggen.o formf.o rnlset.o ylmr.o glopar.o rnlin.o radin.o bessm.o ylmr2.o pbc.o ortho.o finalp.o forcep.o rhopri.o phfac.o wrener.o rrane.o ranp.o rinitwf.o wrgeo.o rnlsm1.o rnlsm2.o forces.o lowdin.o rgs.o rgsvan.o atomwf.o atrho.o xcener.o graden.o gcener.o hesele.o noforce.o rhoofr.o vpsi.o nlforce.o rotate.o hnlmat.o ovlap.o dotp.o fnonloc.o gsize.o csize.o rscpot.o csmat.o ksmat.o vofrho.o vofrhoa.o vofrhob.o vofrhoh.o vofrhot.o vofrhoc.o initclust.o jacobi.o rnlrh.o rnlfor.o potfor.o ppener.o reigs.o geofile.o rpiiint.o eicalc.o testex.o densto.o proja.o atoms.o fitpack.o wv! 30.o rv30.o wr30wfn.o setbasis.o nfunc.o gcxctbl.o hfx.o debfor.o rhoofr_c.o jacobi_c.o velocitinp.o setirec.o compress.o interp3d.o ptheory.o clinbcg.o elstpo.o exterp.o mulliken.o espchg.o atomc.o eextern.o interpt.o egointer.o fileopen.o scratch.o forcedr.o initrun.o ldos.o fnlalloc.o dqgalloc.o anneal.o ylmr3.o rnlsm.o vofrhos.o get_addr.o teststore.o loadse.o rnlsmd.o wfnio.o density_functionals.o sort.o wrintf.o fftmain.o fftutil.o fftchk.o fftprp.o fft3d.o mltfft.o gfft.o gfftmain.o esslfft.o hpfft.o ympfft.o t3dfft.o densrd.o eam_pot.o wfopts.o rwfopt.o updwf.o odiis.o pcgrad.o k_updwf.o k_odiis.o k_forces.o k_hesele.o k_pcgrad.o k_diis_rhofix.o gmopts.o rgmopt.o fstart.o struc.o empfor.o puttau.o constr.o rrfo.o rbfgs.o rgdiis.o sdion.o hessin.o hessout.o hessup.o dum2.o detdof.o cnstfc.o fixcom.o cnstpr.o moverho.o elf.o lsd_elf.o rlbfgs.o rprfo.o adapttol.o mdpt.o mdmain.o dynit.o shake.o rattle.o resetac.o dispp.o nosalloc.o noseinit.o nospinit.o noseng.o nos! epa.o noseu p.o enosmove.o pnosmove.o ekinpp.o freqs.o printave.o printp.o rekine.o rinvel.o rscvp.o rscve.o deort.o quenbo.o velupa.o velupi.o posupa.o posupi.o rortog.o rortv.o crotwf.o noscinit.o prpcnosmove.o prpcmove.o prpnosmove.o prcnosmove.o ddipo.o opeigr.o sample.o sd_wannier.o wannier_center.o wannier_print.o purge.o wc_dos.o fusion.o mdshop.o davidson.o ksdiag.o vgsortho.o hpsi.o spsi.o gsortho.o rhov1.o secdpt.o secder.o sdlinres.o sd_ii.o sd_loc2.o sd_nl2.o rnlsm_2d.o nl_res.o sd_loc.o sd_nl.o rho1ofr.o v1ofrho1.o lr_force.o opt_lr.o lr_upd.o dd_xc.o eind_ii.o eind_loc.o eind_nl.o lr_in.o lr_xcpot.o lr_ortho.o lr_pcg.o canon.o lr_tddft.o vibana.o proppt.o prowfn.o dipo.o lodipo.o exdipo.o cmaos.o difrho.o conduct.o polarise.o calc_pij.o localize.o jrotation.o orbhard.o ohfd.o ohlr.o specpt.o td_dav.o td_nhdav.o lr_diag.o vhk.o gettrans.o rho1pri.o rw_linres.o td_force.o tdnlfor.o td_pcg.o orbrot.o vtd2.o stcop.o afbdr.o td_os.o td_os_berry.o readvan.o aainit.! o vdbinit.o rhov.o qvan1.o qvan2.o newd.o rnlfl.o augchg.o nlccset.o copot.o corec.o cofor.o nlccstr.o startpa.o loadpa.o sumfnl.o glosum.o summat.o my_para.o glomax.o glomin.o groups.o hipin.o hip.o mtin.o stress.o vlocst.o htrstr.o xcstr.o drhov.o nlsl.o nlsm1_s.o dqvan2.o dylmr.o ffsum.o qrada_s.o totstr.o putbet.o ranc.o newcell.o sdcell.o prpt.o prcpmd.o npt_md.o symmetry.o chksym.o symtrz.o multtb.o molsym.o lsfbtr.o friesner.o friesner_c.o ehpsi.o rrandd.o updrho.o anderson.o adjmu.o forces_diag.o mddiag.o extrap.o bogol.o calc_alm.o vbeta.o rhodiis.o rwswap.o frsblk.o frsblk_c.o mixing_r.o mixing_g.o broyden.o enbandpri.o rkpnt.o k290.o k290_2.o kpclean.o pi_cntl.o pi_init.o pi_mdpt.o pi_wf.o pi_md.o pi_diag.o rreadf.o repgen.o fharm.o global.o stagetrans.o pinmtrans.o getfu.o getfnm.o getgyr.o getcor.o prtgyr.o evirial.o wr_temps.o cl_init.o mdclas.o readff.o clas_force.o h0psi1_p.o v1ofrho_p.o fnonloc_p.o mddiag-interaction_p.o gn! dstate_p.o legendre_p.o interaction_p.o rotate_my_wannier_p.o simple_model_p.o hess_eta_p.o inr_dr.o lanc_phon_p.o v1xc_p.o hesele_p.o do_perturbation_p.o pcgrad_p.o odiis_p.o rnlsm_p.o vpsi_p.o perturbation_p.o eigensystem_p.o phonons_p.o rwfopt_p.o d_mat_p.o updwf_p.o forces_p.o rhoofr_p.o raman_p.o opeigr_p.o nmr_p.o nmr_util_p.o nmr_chi_p.o nmr_shift_p.o nmr_current_p.o nmr_para_p.o nmr_full_p.o nmr_position_p.o hardness_p.o respin_p.o response_p.o restart_p.o pert_kpoint_p.o dnlpdk_p.o rnl_dk_p.o kpert_potential_p.o up3_p.o friesner_c_p.o matrix_p.o ks_ener_p.o kpert_util_p.o fukui_p.o kdp_diag.o kdp_prep.o kdp_rho.o kdp_stress_kin.o kdpoints.o rhoofr_kdp.o mm_detsp.o mm_init.o mm_dim.o mm_qmmm_forcedr.o mm_mdmain.o mm_coninp.o mm_cpmd_add_MM_forces_f77.o mm_cpmd_esp_charges_f77.o mm_cpmd_ext_pot_f77.o vdwin.o vdw.o sysdepend.o shmemory.o -ldxml ld: Can't locate file for: -ldxml f90: Severe: Failed while trying to link. *** Exit 1 Stop. ---------------------------------------------------------- I used to think I was indecisive, but now I'm not so sure From Ari.P.Seitsonen at iki.fi Fri Jan 24 20:52:56 2003 From: Ari.P.Seitsonen at iki.fi (Ari.P.Seitsonen at iki.fi) Date: Fri, 24 Jan 2003 20:52:56 +0100 Subject: [CPMD-list] Help compiling CPMD 3.7 In-Reply-To: <200301241853.h0OIr0n17569@uni01mr.unity.ncsu.edu> (message from Erik Santiso on Fri, 24 Jan 2003 13:52:59 -500) References: <200301241853.h0OIr0n17569@uni01mr.unity.ncsu.edu> Message-ID: <200301241952.h0OJquS17703@magadino.cscs.ch> Dear Erik, > Can't locate file for: -ldxml > f90: Severe: Failed while trying to link. > *** Exit 1 > Stop. Is 'dxml' installed on your system? Or if it's a new machine/installation, how about -lcxml (DEC => COMPAQ == d => c)? On the former one # dec-machine (~) : ls -lF /usr/lib/libdxml* # lrwxrwxrwx 1 root system 33 Jan 31 2002 /usr/lib/libdxml.a@ -> /usr/opt/XMDLIB6500/libcxml_ev6.a # lrwxrwxrwx 1 root system 33 Jan 31 2002 /usr/lib/libdxml_ev5.a@ -> /usr/opt/XMDLIB5500/libcxml_ev5.a # lrwxrwxrwx 1 root system 33 Jan 31 2002 /usr/lib/libdxml_ev6.a@ -> /usr/opt/XMDLIB6500/libcxml_ev6.a # lrwxrwxrwx 1 root system 34 Jan 31 2002 /usr/lib/libdxmlp.a@ -> /usr/opt/XMDLIB6500/libcxmlp_ev6.a # lrwxrwxrwx 1 root system 34 Jan 31 2002 /usr/lib/libdxmlp_ev5.a@ -> /usr/opt/XMDLIB5500/libcxmlp_ev5.a # lrwxrwxrwx 1 root system 34 Jan 31 2002 /usr/lib/libdxmlp_ev6.a@ -> /usr/opt/XMDLIB6500/libcxmlp_ev6.a # dec-machine (~) : ls -lF /usr/opt/XMDLIB* # /usr/opt/XMDLIB5500: # total 68857 # -rw-r--r-- 1 root system 384 Jan 31 2002 XMD_INSTALL_LIST # -rw-r--r-- 1 root system 19486306 Jan 31 2002 libcxml_ev5.a # -rw-r--r-- 1 root system 14402272 Jan 31 2002 libcxml_ev5.so # -rw-r--r-- 1 root system 21124690 Jan 31 2002 libcxmlp_ev5.a # -rw-r--r-- 1 root system 15479376 Jan 31 2002 libcxmlp_ev5.so # # /usr/opt/XMDLIB6500: # total 66073 # -rw-r--r-- 1 root system 384 Jan 31 2002 XMD_INSTALL_LIST # -rw-r--r-- 1 root system 18696386 Jan 31 2002 libcxml_ev6.a # -rw-r--r-- 1 root system 13710064 Jan 31 2002 libcxml_ev6.so # -rw-r--r-- 1 root system 20384634 Jan 31 2002 libcxmlp_ev6.a # -rw-r--r-- 1 root system 14844352 Jan 31 2002 libcxmlp_ev6.so Greetings, apsi -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland From eesantis at unity.ncsu.edu Fri Jan 24 22:50:18 2003 From: eesantis at unity.ncsu.edu (Erik Santiso) Date: Fri, 24 Jan 2003 16:50:18 -500 Subject: [CPMD-list] Help compiling CPMD 3.7 In-Reply-To: <200301241952.h0OJquS17703@magadino.cscs.ch> Message-ID: <200301242150.h0OLoI828496@uni01mr.unity.ncsu.edu> It seems I don't have either of them. Do you know where can I find them? Thanks a lot! Erik. > > Dear Erik, > > > Can't locate file for: -ldxml > > f90: Severe: Failed while trying to link. > > *** Exit 1 > > Stop. > > Is 'dxml' installed on your system? Or if it's a new > machine/installation, how about -lcxml (DEC => COMPAQ == d => c)? On > the former one > > # dec-machine (~) : ls -lF /usr/lib/libdxml* > # lrwxrwxrwx 1 root system 33 Jan 31 2002 /usr/lib/libdxml.a@ -> /usr/opt/XMDLIB6500/libcxml_ev6.a > # lrwxrwxrwx 1 root system 33 Jan 31 2002 /usr/lib/libdxml_ev5.a@ -> /usr/opt/XMDLIB5500/libcxml_ev5.a > # lrwxrwxrwx 1 root system 33 Jan 31 2002 /usr/lib/libdxml_ev6.a@ -> /usr/opt/XMDLIB6500/libcxml_ev6.a > # lrwxrwxrwx 1 root system 34 Jan 31 2002 /usr/lib/libdxmlp.a@ -> /usr/opt/XMDLIB6500/libcxmlp_ev6.a > # lrwxrwxrwx 1 root system 34 Jan 31 2002 /usr/lib/libdxmlp_ev5.a@ -> /usr/opt/XMDLIB5500/libcxmlp_ev5.a > # lrwxrwxrwx 1 root system 34 Jan 31 2002 /usr/lib/libdxmlp_ev6.a@ -> /usr/opt/XMDLIB6500/libcxmlp_ev6.a > # dec-machine (~) : ls -lF /usr/opt/XMDLIB* > # /usr/opt/XMDLIB5500: > # total 68857 > # -rw-r--r-- 1 root system 384 Jan 31 2002 XMD_INSTALL_LIST > # -rw-r--r-- 1 root system 19486306 Jan 31 2002 libcxml_ev5.a > # -rw-r--r-- 1 root system 14402272 Jan 31 2002 libcxml_ev5.so > # -rw-r--r-- 1 root system 21124690 Jan 31 2002 libcxmlp_ev5.a > # -rw-r--r-- 1 root system 15479376 Jan 31 2002 libcxmlp_ev5.so > # > # /usr/opt/XMDLIB6500: > # total 66073 > # -rw-r--r-- 1 root system 384 Jan 31 2002 XMD_INSTALL_LIST > # -rw-r--r-- 1 root system 18696386 Jan 31 2002 libcxml_ev6.a > # -rw-r--r-- 1 root system 13710064 Jan 31 2002 libcxml_ev6.so > # -rw-r--r-- 1 root system 20384634 Jan 31 2002 libcxmlp_ev6.a > # -rw-r--r-- 1 root system 14844352 Jan 31 2002 libcxmlp_ev6.so > > Greetings, > > apsi > > -- > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ > Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 > Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) > Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich > Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland > > ---------------------------------------------------------- I used to think I was indecisive, but now I'm not so sure From Ari.P.Seitsonen at iki.fi Fri Jan 24 23:32:39 2003 From: Ari.P.Seitsonen at iki.fi (Ari.P.Seitsonen at iki.fi) Date: Fri, 24 Jan 2003 23:32:39 +0100 Subject: [CPMD-list] Help compiling CPMD 3.7 In-Reply-To: <200301242150.h0OLoI828496@uni01mr.unity.ncsu.edu> (message from Erik Santiso on Fri, 24 Jan 2003 16:50:18 -500) References: <200301242150.h0OLoI828496@uni01mr.unity.ncsu.edu> Message-ID: <200301242232.h0OMWdn18530@magadino.cscs.ch> Dear Erik, > It seems I don't have either of them. Do you know where can I find them? Oops; they are commercial (= $$$) libraries. However you can get BLAS and LAPACK from www.netlib.org and compile them yourself. Or does someone else have a better solution? Greetings, apsi -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland From eesantis at unity.ncsu.edu Fri Jan 24 23:32:49 2003 From: eesantis at unity.ncsu.edu (Erik Santiso) Date: Fri, 24 Jan 2003 17:32:49 -500 Subject: [CPMD-list] Help compiling CPMD 3.7 In-Reply-To: <200301241952.h0OJquS17703@magadino.cscs.ch> Message-ID: <200301242232.h0OMWlY29927@uni03mr.unity.ncsu.edu> Hi again. I finally found the cxml on hp/Compaq's website. The installation guide was offline, but I got a cached copy. Now it seems to be working. Thanks again, Erik. ---------------------------------------------------------- I used to think I was indecisive, but now I'm not so sure > > Dear Erik, > > > Can't locate file for: -ldxml > > f90: Severe: Failed while trying to link. > > *** Exit 1 > > Stop. (...) From baki at chemres.hu Sun Jan 26 11:57:26 2003 From: baki at chemres.hu (Bako Imre) Date: Sun, 26 Jan 2003 11:57:26 +0100 Subject: [CPMD-list] Crash on SGI Message-ID: <200301261057.h0QAvQV19431@cric.chemres.hu> Dear All Can you be so kind to help me. We have a ORIGIN 2000 with32 processor and 40 Gb physical memory. I compile the CPMD using 64 bit version. It was Ok. After the program during the run was crashed. It seems to me it was a memory allocation error. The system was quite a small only 1 water in a 10 A cubic cell with 20 state(free nergy funct). This job can easiky run ob our PCcluster.In this case the memory allocation not more than 100 MB. In the SGI it is already in the first step is more than 1.3 GB. I also compile with -n32 option, but it doesn't help. I hans already use yje unlimit -a command so now our configuraion looks like the following cputime unlimited filesize unlimited datasize unlimited stacksize 524288 kbytes coredumpsize unlimited memoryuse 524288 kbytes vmemoryuse unlimited descriptors 200 threads 1024 Best regards Imre Bako From hutter at pci.unizh.ch Sun Jan 26 16:15:20 2003 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Sun, 26 Jan 2003 16:15:20 +0100 (MET) Subject: [CPMD-list] pgf77 In-Reply-To: <3E2FB05C.5040804@physc.su.se> References: <3E2FB05C.5040804@physc.su.se> Message-ID: Dear Julia I compiled CPMD V3.7.0 on my PC using the Makefile generated by Configure for PC-PGI. I used the pgf77 and pgf90 compilers (Version 3.2-4). In both cases the program was compiled without any problems. Do you have a newer version of the PGI compiler? Are your problems also there if you use pgf90? Have you used the compiler options from the Configure script? Is anybody out there who has the same problems? regards Juerg ---------------------------------------------------------- Juerg Hutter Phone : ++41 1 635 4491 Physical Chemistry Institute FAX : ++41 1 635 6838 University of Zurich E-mail: hutter at pci.unizh.ch Winterthurerstrasse 190 CH-8057 Zurich, Switzerland ---------------------------------------------------------- On Thu, 23 Jan 2003, Julia Khalack wrote: > Dear CPMD team, > > I tried to compile CPMD v.3.7 with pgf77 compiler. > It failed, because the memory could not be allocated > automatically for arrays with the dimensions > defined with variables. > > After the changes described in attached file, > the compilation has become successful, > and an executable seems to work. > > Could you please check this changes? > Probably, I've missed something. > > Sincerely yours, > Julia > > -- > Julia Khalack > > Division of Physical Chemistry, > Arrhenius Laboratory, > Stockholm University, > S-106 91 Stockholm, Sweden > > Phone: +46-8-16 13 10 > Fax: +46-8-15 21 87 > > E-mail: julia at physc.su.se > From julia at physc.su.se Mon Jan 27 10:26:25 2003 From: julia at physc.su.se (Julia Khalack) Date: Mon, 27 Jan 2003 10:26:25 +0100 Subject: [CPMD-list] pgf77 References: <3E2FB05C.5040804@physc.su.se> Message-ID: <3E34FB41.9050402@physc.su.se> Dear Juerg, I have only pgf77 version 3.1, and don't have any pgf90 compiler. To compile CPMD V3.7.0, I used PC-PGI option for Configure. Then I tried to compile it using PC-PGI-MPI option. The compilation was successful with the changes I reported before. But MPI-executable crashes at the stage of reading Vanderbilt potential files. The last few lines of the output are: ----------------------------------------------------------------- *** DETSP| THE NEW SIZE OF THE PROGRAM IS PGFIO-F-217/unformatted read/unit=22/attempt to read past end of file. File name = ./Pot/008-O-gpbe--bm.uspp unformatted, sequential access record = 2 In source file ./readvan.f, at line number 174 1848 kBYTES *** p5_13531: p4_error: net_recv read: probable EOF on socket: 1 ... ----------------------------------------------------------------- I'm not experiensed in unformatted read/write, so it looks strange for me that the first record read by MPI-executable from the potential file (the code line READ(IFN) (IVER(I),I=1,3),(IDMY(I),I=1,3) in readvan.f) is the following: 117440512 50331648 67108864 167772160 33554432 33554432 while the numbers read by 1-processor executable are: 7 3 4 10 2 2 Could you help me with this? Sincerely yours, Julia -------------------------------------------------------------- Juerg Hutter wrote: > Dear Julia > > I compiled CPMD V3.7.0 on my PC using the Makefile > generated by Configure for PC-PGI. > I used the pgf77 and pgf90 compilers (Version 3.2-4). > In both cases the program was compiled without any > problems. > > Do you have a newer version of the PGI compiler? > Are your problems also there if you use pgf90? > Have you used the compiler options from the Configure > script? > Is anybody out there who has the same problems? > > regards > > Juerg > -- Julia Khalack Division of Physical Chemistry, Arrhenius Laboratory, Stockholm University, S-106 91 Stockholm, Sweden Phone: +46-8-16 13 10 Fax: +46-8-15 21 87 E-mail: julia at physc.su.se From hutter at pci.unizh.ch Mon Jan 27 10:42:01 2003 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Mon, 27 Jan 2003 10:42:01 +0100 (MET) Subject: [CPMD-list] pgf77 In-Reply-To: <3E34FB41.9050402@physc.su.se> References: <3E2FB05C.5040804@physc.su.se> <3E34FB41.9050402@physc.su.se> Message-ID: Dear Julia I don't know if your problems are related to the old version of the compiler. It is difficult to help you under these circumstances. I would suggest that you switch to the free intel compiler (ifc). regards Juerg ---------------------------------------------------------- Juerg Hutter Phone : ++41 1 635 4491 Physical Chemistry Institute FAX : ++41 1 635 6838 University of Zurich E-mail: hutter at pci.unizh.ch Winterthurerstrasse 190 CH-8057 Zurich, Switzerland ---------------------------------------------------------- On Mon, 27 Jan 2003, Julia Khalack wrote: > Dear Juerg, > > I have only pgf77 version 3.1, > and don't have any pgf90 compiler. > > To compile CPMD V3.7.0, > I used PC-PGI option for Configure. > > Then I tried to compile it using > PC-PGI-MPI option. > The compilation was successful > with the changes I reported before. > > But MPI-executable crashes at the stage > of reading Vanderbilt potential files. > > The last few lines of the output are: > ----------------------------------------------------------------- > *** DETSP| THE NEW SIZE OF THE PROGRAM IS PGFIO-F-217/unformatted > read/unit=22/attempt to read past end of file. > File name = ./Pot/008-O-gpbe--bm.uspp unformatted, sequential > access record = 2 > In source file ./readvan.f, at line number 174 > 1848 kBYTES *** > > p5_13531: p4_error: net_recv read: probable EOF on socket: 1 > ... > ----------------------------------------------------------------- > > I'm not experiensed in unformatted read/write, > so it looks strange for me that the first record > read by MPI-executable from the potential file > (the code line > READ(IFN) (IVER(I),I=1,3),(IDMY(I),I=1,3) > in readvan.f) > is the following: > 117440512 50331648 67108864 167772160 33554432 33554432 > > while the numbers read by 1-processor executable are: > 7 3 4 10 2 2 > > Could you help me with this? > > Sincerely yours, > Julia > > -------------------------------------------------------------- > Juerg Hutter wrote: > > Dear Julia > > > > I compiled CPMD V3.7.0 on my PC using the Makefile > > generated by Configure for PC-PGI. > > I used the pgf77 and pgf90 compilers (Version 3.2-4). > > In both cases the program was compiled without any > > problems. > > > > Do you have a newer version of the PGI compiler? > > Are your problems also there if you use pgf90? > > Have you used the compiler options from the Configure > > script? > > Is anybody out there who has the same problems? > > > > regards > > > > Juerg > > > > -- > Julia Khalack > > Division of Physical Chemistry, > Arrhenius Laboratory, > Stockholm University, > S-106 91 Stockholm, Sweden > > Phone: +46-8-16 13 10 > Fax: +46-8-15 21 87 > > E-mail: julia at physc.su.se > > From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Mon Jan 27 10:45:44 2003 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Mon, 27 Jan 2003 10:45:44 +0100 Subject: [CPMD-list] pgf77 In-Reply-To: <3E34FB41.9050402@physc.su.se> Message-ID: <200301270945.h0R9jia17871@yello.theochem.ruhr-uni-bochum.de> On Mon, 27 Jan 2003 10:26:25 +0100 Julia Khalack wrote: > Dear Juerg, > > I have only pgf77 version 3.1, > and don't have any pgf90 compiler. > > To compile CPMD V3.7.0, > I used PC-PGI option for Configure. > > Then I tried to compile it using > PC-PGI-MPI option. > The compilation was successful > with the changes I reported before. > > But MPI-executable crashes at the stage > of reading Vanderbilt potential files. > > The last few lines of the output are: > ----------------------------------------------------------------- > *** DETSP| THE NEW SIZE OF THE PROGRAM IS PGFIO-F-217/unformatted > read/unit=22/attempt to read past end of file. > File name = ./Pot/008-O-gpbe--bm.uspp unformatted, sequential > access record = 2 > In source file ./readvan.f, at line number 174 > 1848 kBYTES *** > > p5_13531: p4_error: net_recv read: probable EOF on socket: 1 > ... > ----------------------------------------------------------------- > > I'm not experiensed in unformatted read/write, > so it looks strange for me that the first record > read by MPI-executable from the potential file > (the code line > READ(IFN) (IVER(I),I=1,3),(IDMY(I),I=1,3) > in readvan.f) > is the following: > 117440512 50331648 67108864 167772160 33554432 33554432 > > while the numbers read by 1-processor executable are: > 7 3 4 10 2 2 > > Could you help me with this? hi julia! this is simple. compare the two default configurations carefully. the PC-PGI-MPI configuration includes the option '-byteswapio' which enables to read binary/unformatted files from so-called 'big-endian' machines (e.g. IBM, SGI, Sun and HP workstations). get rid of that flag, 'make clean' , 'make' and you should have a working parallel executable. cheers, axel. > > Sincerely yours, > Julia > > -------------------------------------------------------------- > Juerg Hutter wrote: > > Dear Julia > > > > I compiled CPMD V3.7.0 on my PC using the Makefile > > generated by Configure for PC-PGI. > > I used the pgf77 and pgf90 compilers (Version 3.2-4). > > In both cases the program was compiled without any > > problems. > > > > Do you have a newer version of the PGI compiler? > > Are your problems also there if you use pgf90? > > Have you used the compiler options from the Configure > > script? > > Is anybody out there who has the same problems? > > > > regards > > > > Juerg > > > > -- > Julia Khalack > > Division of Physical Chemistry, > Arrhenius Laboratory, > Stockholm University, > S-106 91 Stockholm, Sweden > > Phone: +46-8-16 13 10 > Fax: +46-8-15 21 87 > > E-mail: julia at physc.su.se > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://www.cpmd.org/mailman/listinfo/cpmd-list > -- ======================================================================= Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From b.zarychta at phys.keele.ac.uk Mon Jan 27 11:03:18 2003 From: b.zarychta at phys.keele.ac.uk (Zak) Date: Mon, 27 Jan 2003 10:03:18 +0000 Subject: [CPMD-list] err_reading_input_file Message-ID: <200301271003.18059.phd15@phys.keele.ac.uk> Dear group, recently I have successfully compiled the CPMD vers 3.5 on a PIII PC using intel FC vers 6.0. however whilst testing the code using the following input file: ########################################################## ! Wavefunction optimisation using default setting ! &CPMD OPTIMIZE WAVEFUNCTION &END &SYSTEM SYMMETRY 1 CELL 10.2612 1.0 1.0 0.0 0.0 0.0 CUTOFF 13. &END &ATOMS *SI_SGS KLEINMAN-BYLANDER LMAX=P 8 0.00000 0.00000 0.00000 1 0.00000 5.13000 5.13000 1 5.13000 0.00000 5.13000 1 5.13000 5.13000 0.00000 1 2.56500 2.56500 2.56500 1 2.56500 7.69500 7.69500 1 7.69500 2.56500 7.69500 1 7.69500 7.69500 2.56500 1 &END ##################################################### I get the following error: ERROR READING THE SYMMETRY NUMBER SYSIN: ERROR IN READING INPUT FILE PROGRAM STOPS IN SUBROUTINE SYSIN| might there have been a problem with the compilation ? or is there another possible cause, my own stupidity not withstanding ! as ever all help is greatly appreciated. Zak From MENONM at engr.sc.edu Mon Jan 27 17:13:43 2003 From: MENONM at engr.sc.edu (MENON, MAHESH ) Date: Mon, 27 Jan 2003 11:13:43 -0500 Subject: [CPMD-list] Explanation for SYSTEM section Message-ID: Hello Colleagues, I did not understand clearly the &SYSTEM -&END section for the following input. &SYSTEM POINT GROUP AUTO SYMMETRY 4 CELL 2.802 1.0 5.7155 1.0 1.0 1.0 (alat=3.962, c/a=7*sqrt(2/3)) CUTOFF 40.000 ANGSTROMS STATES 22 SCALE TESR 3 KPOINTS MONKHORST-PACK FULL 7 7 1 &END The above input was from one of the examples given in Prof. Hutter's homepage. The input says, the system is hexagonal (since SYMMETRY = 4). For hexagonal, a = b ? c and Alpha = Beta= 90 and Gama = 120. But in this example, it is taken as COS (Alpha) = 1.0, which means Alpha = 0. Could anyone explain to me this?.. Also I would appreciate if some of you can explain to me how the unit cell is repeated in this case. Thanks in advance, Sincerely, Mahesh From masroor at chemie.uni-siegen.de Mon Jan 27 16:17:39 2003 From: masroor at chemie.uni-siegen.de (Masroor, Ahmad Bangesh) Date: Mon, 27 Jan 2003 16:17:39 +0100 Subject: [CPMD-list] Compiling V3.7 Message-ID: <3BF6C96988FBFE4C8FDA16BE90260DF616776F@MAIL00.uni-siegen.de> Hi all Could somebody please kindly help me out from this situation which I get into while compiling cpmdv3.7 on cray-t3e?? after f90 -g -R abcn -c -dp ./egointer.f -o ./egointer.o f-90 compiler gices following message: CALL PURGE(TAU0,FION) (pointer at FION,Masroor) ftn-1700 f90: ERROR INTERFACE, File = ./egointer.f, Line = 183, Column = 25 This argument does not have a corresponding dummy argument for intrinsic PURGE. Thanks in advance Your's truly Masroor Ahmad FS Universit?t Jena Germany -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: application/ms-tnef Size: 2543 bytes Desc: not available Url : http://cpmd.org/pipermail/cpmd-list/attachments/20030127/e44835cb/attachment.bin From masroor at chemie.uni-siegen.de Mon Jan 27 16:17:39 2003 From: masroor at chemie.uni-siegen.de (Masroor, Ahmad Bangesh) Date: Mon, 27 Jan 2003 16:17:39 +0100 Subject: [CPMD-list] Compiling V3.7 Message-ID: <3BF6C96988FBFE4C8FDA16BE90260DF616776F@MAIL00.uni-siegen.de> Hi all Could somebody please kindly help me out from this situation which I get into while compiling cpmdv3.7 on cray-t3e?? after f90 -g -R abcn -c -dp ./egointer.f -o ./egointer.o f-90 compiler gices following message: CALL PURGE(TAU0,FION) (pointer at FION,Masroor) ftn-1700 f90: ERROR INTERFACE, File = ./egointer.f, Line = 183, Column = 25 This argument does not have a corresponding dummy argument for intrinsic PURGE. Thanks in advance Your's truly Masroor Ahmad FS Universit?t Jena Germany -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: application/ms-tnef Size: 2543 bytes Desc: not available Url : http://cpmd.org/pipermail/cpmd-list/attachments/20030127/e44835cb/attachment-0001.bin From masroor at chemie.uni-siegen.de Mon Jan 27 16:21:57 2003 From: masroor at chemie.uni-siegen.de (Masroor, Ahmad Bangesh) Date: Mon, 27 Jan 2003 16:21:57 +0100 Subject: [CPMD-list] Compiling v3.7 (2) Message-ID: <3BF6C96988FBFE4C8FDA16BE90260DF6167770@MAIL00.uni-siegen.de> Hi a little explaination for my earlier message.. while reproducing f-90 error message,one line contains my comment in braces with my name..that part is obviously not f-90 error message.Thanks Masroor -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: application/ms-tnef Size: 2255 bytes Desc: not available Url : http://cpmd.org/pipermail/cpmd-list/attachments/20030127/bb73f8dc/attachment.bin From erichu_linux at yahoo.com Tue Jan 28 23:32:38 2003 From: erichu_linux at yahoo.com (eric hu) Date: Tue, 28 Jan 2003 14:32:38 -0800 (PST) Subject: [CPMD-list] umbrella sampling Message-ID: <20030128223238.60725.qmail@web13402.mail.yahoo.com> Hi I wonder if cpmd has implemented umbrella sampling yet and what path sampling means here. Thanks! Eric __________________________________________________ Do you Yahoo!? Yahoo! Mail Plus - Powerful. Affordable. Sign up now. http://mailplus.yahoo.com From b.zarychta at phys.keele.ac.uk Wed Jan 29 12:46:03 2003 From: b.zarychta at phys.keele.ac.uk (Zak) Date: Wed, 29 Jan 2003 11:46:03 +0000 Subject: [CPMD-list] linux cl;usters Message-ID: <200301291146.03506.phd15@phys.keele.ac.uk> Dear group, I am considering compiling CPMD for a two node linux cluster I have no experience of parallel computing ,infact i have little experience with computing par se. With help i have recently compiled for PC-IFC. The question I am asking is this a realistic aspiration ? any thoughts from anyone would be extremely helpful. Thank you all in advance for your replies, Zak From per.andersson at foi.se Thu Jan 30 06:27:58 2003 From: per.andersson at foi.se (Per Andersson) Date: Thu, 30 Jan 2003 06:27:58 +0100 Subject: [CPMD-list] linux cl;usters References: <200301291146.03506.phd15@phys.keele.ac.uk> Message-ID: <3E38B7DE.2010203@foi.se> Zak wrote: > Dear group, > > I am considering compiling CPMD for a two node linux cluster I have no > experience of parallel computing ,infact i have little experience with > computing par se. With help i have recently compiled for PC-IFC. > > The question I am asking is this a realistic aspiration ? > > any thoughts from anyone would be extremely helpful. > > Thank you all in advance for your replies, > > > Zak > It is not that difficult to install CPMD to run on a cluster but depending on the interconnect between the nodes it is not always so efficient. The long latency and the low bandwidth makes fast ethernet slow and you loose both cpu time and in some cases even wall-clock time. If you are running out of memory it is sometimes better to buy more memory and run two separate jobs instead. If you still want to do it: install mpi on the nodes. I always use MPICH from Argonne but http://www.netlib.org/mpi/index.html is a good start. If you read the documentation on how to install the mpi of your choice it is not too difficult. Configure rsh/ssh according to the documentation and set the right configure-options for you machine (linux, no shared memory, which gcc/f77/f90), make and make install. The default is to put the mpi-libraries in /usr/local and I hope that the LINUX-IFC-MPI for CPMD is pointing there. The important thing to look for in the CPMD makefile is that the compiler (FC) is set to /whereever_you_put_it/mpif77. If CPMD compiles, start your jobs with mpirun. All files must be on a disk read/write-able from both nodes. /Per Andersson From Ari.P.Seitsonen at iki.fi Thu Jan 30 18:16:09 2003 From: Ari.P.Seitsonen at iki.fi (Ari.P.Seitsonen at iki.fi) Date: Thu, 30 Jan 2003 18:16:09 +0100 Subject: [CPMD-list] Explanation for SYSTEM section In-Reply-To: (MENONM@engr.sc.edu) References: Message-ID: <200301301716.h0UHG9221042@magadino.cscs.ch> Dear Mahesh, > &SYSTEM > POINT GROUP > AUTO > SYMMETRY > 4 > CELL > 2.802 1.0 5.7155 1.0 1.0 1.0 (alat=3.962, > c/a=7*sqrt(2/3)) > CUTOFF > 40.000 > ANGSTROMS > STATES > 22 > SCALE > TESR > 3 > KPOINTS MONKHORST-PACK FULL > 7 7 1 > &END > > The above input was from one of the examples given in Prof. Hutter's > homepage. The input says, the system is hexagonal (since SYMMETRY = 4). > For hexagonal, a = b ≠ c and Alpha = Beta= 90 and Gama = 120. > But in this example, it is taken as COS (Alpha) = 1.0, which means > Alpha = 0. > > Could anyone explain to me this?.. Also I would appreciate if some of you > can explain to me how the unit cell is repeated in this case. Please check 'latgen.F': The values CELLDM(4:6) are not used because in the hexagonal cell all the angles are already defined, like you write. So actually those values are redundant, and their values not used. Yours, apsi -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/‾apsi/ Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland From Ari.P.Seitsonen at iki.fi Thu Jan 30 18:19:34 2003 From: Ari.P.Seitsonen at iki.fi (Ari.P.Seitsonen at iki.fi) Date: Thu, 30 Jan 2003 18:19:34 +0100 Subject: [CPMD-list] Compiling V3.7 In-Reply-To: <3BF6C96988FBFE4C8FDA16BE90260DF616776F@MAIL00.uni-siegen.de> (masroor@chemie.uni-siegen.de) References: <3BF6C96988FBFE4C8FDA16BE90260DF616776F@MAIL00.uni-siegen.de> Message-ID: <200301301719.h0UHJYY21056@magadino.cscs.ch> Dear Masroor, > Could somebody please kindly help me out from this situation which I get > into while compiling cpmdv3.7 on cray-t3e?? > > after > f90 -g -R abcn -c -dp ./egointer.f -o ./egointer.o > f-90 compiler gices following message: > > > CALL PURGE(TAU0,FION) (pointer at FION,Masroor) > > ftn-1700 f90: ERROR INTERFACE, File = ./egointer.f, Line = 183, Column = 25 > This argument does not have a corresponding dummy argument for > intrinsic PURGE. CPMD does not always follow the correct argument types in function/subroutine calls, and since you use the debugging options (-R a) the compiler captures them. So unfortunately you cannot use this option for all the routines in CPMD; you can still use '-R n'. Greetings, apsi -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/‾apsi/ Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland From ernstgreg at bluewin.ch Thu Jan 30 19:52:10 2003 From: ernstgreg at bluewin.ch (E.Schumacher) Date: Thu, 30 Jan 2003 19:52:10 +0100 Subject: [CPMD-list] cpmd-test: ch2o output corrupt Message-ID: <002b01c2c890$b20c94d0$0200000a@nt1000> Dear Curioni, before starting the cpmd-test suite I checked your output: In ch2o_s1geo_output and in ch2o_s1vib_output there are a few thousand -NaNQ's. In the latter there are also no harmonic frequencies, just NaNQ's. Is this intentional to let the second tester find out, what went wrong? I appreciate any comment before starting the tests! The other output files seem to be ok and could be identically reproduced. Thank you for CPMD-3.7! Ernst Schumacher ernst.schumacher at iac.unibe.ch or ernstgreg at bluewin.ch From masroor at chemie.uni-siegen.de Fri Jan 31 14:07:45 2003 From: masroor at chemie.uni-siegen.de (Masroor, Ahmad Bangesh) Date: Fri, 31 Jan 2003 14:07:45 +0100 Subject: [CPMD-list] Re:Compiling V3.7 Message-ID: <3BF6C96988FBFE4C8FDA16BE90260DF6167772@MAIL00.uni-siegen.de> >Dear Masroor, > Could somebody please kindly help me out from this situation which I get > into while compiling cpmdv3.7 on cray-t3e?? > > after > f90 -g -R abcn -c -dp ./egointer.f -o ./egointer.o > f-90 compiler gices following message: > > > CALL PURGE(TAU0,FION) (pointer at FION,Masroor) > > ftn-1700 f90: ERROR INTERFACE, File = ./egointer.f, Line = 183, Column = 25 > This argument does not have a corresponding dummy argument for > intrinsic PURGE. >CPMD does not always follow the correct argument types in Dear Seitsonen, Thanks for your kind response..but I need some more help because compiling stops at same point with same problem on line 183,column 25 of egointer.f even without debugging options. Thanks in advance Regards Masroor > > Greetings, > apsi -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/‾apsi/ Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland * Previous message: [CPMD-list] Compiling V3.7 * Next message: [CPMD-list] Compiling v3.7 (2) * Messages sorted by: -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20030131/f24309b4/attachment.html