Recent changes to Compilation

Compilation modified by Magnus

Magnus — Wed, 27 Jan 2016 13:57:57 -0000

--- v23
+++ v24
@@ -116,11 +116,12 @@
 # **Notes to developers regarding CPMD 4.x support**
 **Note 1:** It has to be periodically checked, whether the interface compiles
 in the current CPMD trunk version.
-The last checked commit was 3879 (10 November 2015).
+The last checked commit was 4017 (27 January 2016).
+

 **Note 2:** The changes in the files cpmd.F90, interpt_utils.mod.F90, and egointer_utils.mod.F90 
 against the last checked version have to be monitored and changes need to be transferred to iffi_inter.F90
+(last was 3897)

-

Compilation modified by Magnus

Magnus — Tue, 10 Nov 2015 15:19:12 -0000

--- v22
+++ v23
@@ -106,7 +106,8 @@
 > make ARCH=CPMD4_LINUX_GNU_MPI

 Note: the IPHIGENIE makefile detects changes also in the CPMD source, so step 3 is not absolutely necessary. However, especially for the first time, it is useful to compile the CPMD library "by hand", as you can use the "-j N" command then.
-Currently, making IPHIGENIE/CPMD4.1 is only possible without the "-j N" option.
+Currently, making IPHIGENIE/CPMD4.1 is only possible without the "-j N" option, usage of this option raises errors like "Fatal Error: Can't delete temporary module file 'iffi_types.mod0': No such file or directory". 
+

 For compilation on SuperMUC use the following modules:
 > module load mpi.intel/5.0 fortran/intel/14.0  ccomp/intel/14.0

Compilation modified by Magnus

Magnus — Tue, 10 Nov 2015 14:49:44 -0000

--- v21
+++ v22
@@ -110,6 +110,16 @@

 For compilation on SuperMUC use the following modules:
 > module load mpi.intel/5.0 fortran/intel/14.0  ccomp/intel/14.0
-Ussage of version 15.0 of the intel compilers is currently not recommended!
+Usage of version 15.0 of the intel compilers is currently not recommended!
+
+# **Notes to developers regarding CPMD 4.x support**
+**Note 1:** It has to be periodically checked, whether the interface compiles
+in the current CPMD trunk version.
+The last checked commit was 3879 (10 November 2015).
+
+**Note 2:** The changes in the files cpmd.F90, interpt_utils.mod.F90, and egointer_utils.mod.F90 
+against the last checked version have to be monitored and changes need to be transferred to iffi_inter.F90

+
+

Compilation modified by Magnus

Magnus — Wed, 22 Jul 2015 09:15:09 -0000

--- v20
+++ v21
@@ -97,7 +97,7 @@
 -------------------------
 1. download and unpack CPMD 4.1
 1a. unfortunately, the released version of the interface does not compile and a patch
-has to be applied first. this patch will soon (end of July) be available on cpmd.org.
+has to be applied first. this patch is also available in the download section on cpmd.org.
 2. set up a CPMD build environment in $BUILDFOLDER using the -iphigenie option:
 > ./configure.sh YOUR_CONFIGURATION -iphigenie -DEST=$BUILDFOLDER
 3. cd to $BUILDFOLDER and execute "make"

Compilation modified by Magnus

Magnus — Fri, 10 Jul 2015 12:44:51 -0000

--- v19
+++ v20
@@ -95,8 +95,10 @@

 6) Compile IPHIGENIE/CPMD (CPMD version >= 4.0)
 -------------------------
-1. download CPMD and apply the required CPMD patch (should be released soon).
-2. set up a build environment in $BUILDFOLDER using the -iphigenie option:
+1. download and unpack CPMD 4.1
+1a. unfortunately, the released version of the interface does not compile and a patch
+has to be applied first. this patch will soon (end of July) be available on cpmd.org.
+2. set up a CPMD build environment in $BUILDFOLDER using the -iphigenie option:
 > ./configure.sh YOUR_CONFIGURATION -iphigenie -DEST=$BUILDFOLDER
 3. cd to $BUILDFOLDER and execute "make"
 4. Pick one of the CPMD4_* files in IPHIGENIE's ARCHITECTURES folder (e.g. CPMD4_LINUX_GNU_MPI) and adapt it to your system configuration if necessary. Set INTERFACEDIR to $BUILDFOLDER.

Compilation modified by Magnus

Magnus — Tue, 07 Jul 2015 15:21:15 -0000

--- v18
+++ v19
@@ -95,11 +95,11 @@

 6) Compile IPHIGENIE/CPMD (CPMD version >= 4.0)
 -------------------------
-1. download CPMD and apply the required CPMD patch (should me released soon).
+1. download CPMD and apply the required CPMD patch (should be released soon).
 2. set up a build environment in $BUILDFOLDER using the -iphigenie option:
 > ./configure.sh YOUR_CONFIGURATION -iphigenie -DEST=$BUILDFOLDER
 3. cd to $BUILDFOLDER and execute "make"
-4. Pick one of the CPMD_* files in IPHIGENIE's ARCHITECTURES folder (e.g. CPMD4_LINUX_GNU_MPI) and adapt it to your system configuration if necessary. Set INTERFACEDIR to $BUILDFOLDER.
+4. Pick one of the CPMD4_* files in IPHIGENIE's ARCHITECTURES folder (e.g. CPMD4_LINUX_GNU_MPI) and adapt it to your system configuration if necessary. Set INTERFACEDIR to $BUILDFOLDER.
 5. compile IPHIGENIE with the modified ARCH file
 > make ARCH=CPMD4_LINUX_GNU_MPI

Compilation modified by Magnus

Magnus — Tue, 07 Jul 2015 15:19:43 -0000

--- v17
+++ v18
@@ -88,10 +88,26 @@
 Note: the IPHIGENIE makefile detects changes also in the CPMD source, so step 3 is not absolutely necessary. However, especially for the first time, it is useful to compile the CPMD library "by hand", as you can use the "-j N" command then.

 For compilation on SuperMUC use the following modules:
-> module load mpi.intel/4.1 fortran/intel/13.1  ccomp/intel/13.1
+> module load mpi.intel/5.0 fortran/intel/14.0  ccomp/intel/14.0
+Ussage of version 15.0 of the intel compilers is currently not recommended!

-6) Compile IPHIGENIE/CPMD (CPMD version > 4.0)
+
+6) Compile IPHIGENIE/CPMD (CPMD version >= 4.0)
 -------------------------
-hang on, this chapter is currently being updated (7th of July 15)
+1. download CPMD and apply the required CPMD patch (should me released soon).
+2. set up a build environment in $BUILDFOLDER using the -iphigenie option:
+> ./configure.sh YOUR_CONFIGURATION -iphigenie -DEST=$BUILDFOLDER
+3. cd to $BUILDFOLDER and execute "make"
+4. Pick one of the CPMD_* files in IPHIGENIE's ARCHITECTURES folder (e.g. CPMD4_LINUX_GNU_MPI) and adapt it to your system configuration if necessary. Set INTERFACEDIR to $BUILDFOLDER.
+5. compile IPHIGENIE with the modified ARCH file
+> make ARCH=CPMD4_LINUX_GNU_MPI 

+Note: the IPHIGENIE makefile detects changes also in the CPMD source, so step 3 is not absolutely necessary. However, especially for the first time, it is useful to compile the CPMD library "by hand", as you can use the "-j N" command then.
+Currently, making IPHIGENIE/CPMD4.1 is only possible without the "-j N" option.
+
+For compilation on SuperMUC use the following modules:
+> module load mpi.intel/5.0 fortran/intel/14.0  ccomp/intel/14.0
+Ussage of version 15.0 of the intel compilers is currently not recommended!
+
+

Compiling modified by Magnus

Magnus — Tue, 07 Jul 2015 10:10:03 -0000

--- v16
+++ v17
@@ -73,7 +73,7 @@
 You need read/write permissions on the PLUMED_DIR.  Currently iffi uses only the serial (non-MPI) version of the plumed library (configure option --enable-mpi=no).
 Libraries needed: zlib1g-dev libmatheval1-dev (for MATHEVAL keyword)

-5) Compile IPHIGENIE/CPMD
+5) Compile IPHIGENIE/CPMD (CPMD version < 4.0)
 -------------------------
 A joint IPHIGENIE/CPMD executable for DFT/PMM calculations is obtained by compiling CPMD(http://cpmd.org) as a library and linking it to IPHIGENIE.
 In addition to the IPHIGENIE source code, you will need the latest version of CPMD (currently 3.17.1).
@@ -91,3 +91,7 @@
 > module load mpi.intel/4.1 fortran/intel/13.1  ccomp/intel/13.1

+6) Compile IPHIGENIE/CPMD (CPMD version > 4.0)
+-------------------------
+hang on, this chapter is currently being updated (7th of July 15)
+

Compiling modified by Magnus

Magnus — Fri, 16 Jan 2015 10:32:37 -0000

--- v15
+++ v16
@@ -78,10 +78,10 @@
 A joint IPHIGENIE/CPMD executable for DFT/PMM calculations is obtained by compiling CPMD(http://cpmd.org) as a library and linking it to IPHIGENIE.
 In addition to the IPHIGENIE source code, you will need the latest version of CPMD (currently 3.17.1).

-1. download CPMD and set up a build environment suitable for your system configuration in $BUILDFOLDER
-2. add "-DIFFIINTER" to CPPFLAGS in your CPMD Makefile
+1. download CPMD and apply the IPHIGENIE/CPMD patch.
+2. set up a build environment in $BUILDFOLDER using one of the IPHIGENIE* CONFIGURATION files suitable or modified for your system configuration
 3. cd to $BUILDFOLDER and execute "make lib". This creates a file libcpmd.a in $BUILDFOLDER.
-4. Pick one of the CPMD_* files in IPHIGENIE's ARCHITECTURES folder (e.g. CPMD_LINUX_GNU_MPI) and adapt it to your system configuration. Set INTERFACEDIR to $BUILDFOLDER.
+4. Pick one of the CPMD_* files in IPHIGENIE's ARCHITECTURES folder (e.g. CPMD_LINUX_GNU_MPI) and adapt it to your system configuration if necessary. Set INTERFACEDIR to $BUILDFOLDER.
 5. compile IPHIGENIE with the modified ARCH file
 > make ARCH=CPMD_LINUX_GNU_MPI

Compiling modified by Magnus

Magnus — Fri, 16 Jan 2015 09:26:14 -0000

--- v14
+++ v15
@@ -87,5 +87,7 @@

 Note: the IPHIGENIE makefile detects changes also in the CPMD source, so step 3 is not absolutely necessary. However, especially for the first time, it is useful to compile the CPMD library "by hand", as you can use the "-j N" command then.

+For compilation on SuperMUC use the following modules:
+> module load mpi.intel/4.1 fortran/intel/13.1  ccomp/intel/13.1