QMCChem - Revision history

Scemama: /* Current Features */

2014-11-21T11:03:35Z

Current Features

Scemama at 11:02, 21 November 2014

2014-11-21T11:02:08Z

Scemama at 12:55, 30 January 2013

2013-01-30T12:55:31Z

Scemama at 19:57, 26 September 2011

2011-09-26T19:57:26Z

Scemama at 19:56, 26 September 2011

2011-09-26T19:56:02Z

Scemama: /* Papers related to the QMC=Chem code */

2011-05-12T14:34:13Z

Papers related to the QMC=Chem code

Scemama at 08:43, 18 April 2011

2011-04-18T08:43:59Z

Scemama at 08:43, 18 April 2011

2011-04-18T08:43:01Z

Scemama at 16:06, 21 February 2011

2011-02-21T16:06:19Z

Scemama at 16:05, 21 February 2011

2011-02-21T16:05:02Z

@@ Line 25: / Line 25: @@
 == Current Features ==
-[[File:screenshot.png|center]]
+[[File:screenshot.png|center|500px]]
 === Methods ===

← Older revision		Revision as of 11:02, 21 November 2014
Line 24:		Line 24:

	== Current Features ==		== Current Features ==
		+
		+	[[File:screenshot.png\|center]]

	=== Methods ===		=== Methods ===

@@ Line 17: / Line 17: @@
 * All workers are totally independent
 * The load balancing is optimal: the workers always work 100% of the time, independently of their respective CPU speeds
-* The code was written to be as portable as possible: the manager is written in standard Python and the worker is written in standard Fortran90 with MPI.
+* The code was written to be as portable as possible: the manager is written in standard Python and the worker is written in standard Fortran.
 * The network traffic is minimal and the amount of data transferred over the network can even be adjusted by the user
 * The number of simultaneous worker nodes can be variable during a calculation
-* Fault-tolerance can be easily implemented
+* Fault-tolerance is implemented
 * The input and output data are not presented as traditional input files and output files. All the input and output data are stored in a database and an API is provided to access the data. This allows different forms of interaction of the user: scripts, graphical user interfaces, command-line tools, web interfaces, etc.
@@ Line 27: / Line 27: @@
 === Methods ===
 * VMC
-* DMC
+* DMC with stochastic reconfiguration
 * Jastrow factor optimization
 * CI coefficients optimization
@@ Line 34: / Line 34: @@
 * Single determinant
 * Multi-determinant
 * Nuclear cusp correction
 === Links ===
@@ Line 58: / Line 54: @@
 * Moments (dipole, quadrupole,...)
 * Electron density
 === Practical aspects ===
@@ Line 69: / Line 64: @@
 == Papers related to the QMC=Chem code ==
-* [[Large-scale quantum Monte Carlo electronic structure calculations on the EGEE grid]]
+* [http://dx.doi.org/10.1002/jcc.23216 Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond]
-* [{{SERVER}}/files/scemama/Curie.pdf Benchmarks realized on the Curie (TGCC) machine]
+* [http://link.springer.com/chapter/10.1007/978-1-4614-0508-5_13 QMC=Chem: a quantum Monte Carlo program for large-scale simulations in chemistry at the petascale level and beyond]

@@ Line 1: / Line 1: @@
-During the last three years we have been actively developing the QMC=Chem quantum Monte Carlo code. This code was initially designed for massively parallel simulations, and uses the manager/worker model.
+During the last years we have been actively developing the QMC=Chem quantum Monte Carlo code. This code was initially designed for massively parallel simulations, and uses the manager/worker model.
 [[File:manager_worker.png|center]]
-When the program starts its execution, the manager runs on the master node and forks two other processes: a worker process and a data server. The worker is an efficient Fortran/MPI executable with minimal memory and disk space requirements (typically a few megabytes for each), where the only MPI communication is the broadcast of the input data (wave function parameters, initial positions in the 3N-space and random seed). The outline of the task of a worker is the following:
+When the program starts its execution, the manager runs on the master node and spawns two other processes: a worker process and a data server. The worker is an efficient Fortran executable with minimal memory and disk space requirements (typically a few megabytes for each), where the only MPI communication is the broadcast of the input data (wave function parameters, initial positions in the 3N-space and random seed). The outline of the task of a worker is the following:
    while ( Running )
@@ Line 11: / Line 11: @@
+   }
-The data server is an RPC server implemented in Python. When it receives the computed data of a worker, it replies to the worker the order given by the manager to compute another block or to stop. The received data is then stored in a database using an asynchronous I/O mechanism. The manager is always aware of the results computed by all the workers and controls the running/stopping state of the workers and the interaction of the user during the simulation.
+The data server is a socket server implemented in Python. When it receives the computed data of a worker, it replies to the worker the order given by the manager to compute another block or to stop. The received data is then stored in a database using an asynchronous I/O mechanism. The manager is always aware of the results computed by all the workers and controls the running/stopping state of the workers and the interaction of the user during the simulation.
 QMC=Chem is very well suited to massive parallelism and cloud computing:

@@ Line 1: / Line 1: @@
 During the last three years we have been actively developing the QMC=Chem quantum Monte Carlo code. This code was initially designed for massively parallel simulations, and uses the manager/worker model.
-[[File:manager_worker.png|400px|right]]
 When the program starts its execution, the manager runs on the master node and forks two other processes: a worker process and a data server. The worker is an efficient Fortran/MPI executable with minimal memory and disk space requirements (typically a few megabytes for each), where the only MPI communication is the broadcast of the input data (wave function parameters, initial positions in the 3N-space and random seed). The outline of the task of a worker is the following:

← Older revision		Revision as of 14:34, 12 May 2011
Line 69:		Line 69:

	* [[Large-scale quantum Monte Carlo electronic structure calculations on the EGEE grid]]		* [[Large-scale quantum Monte Carlo electronic structure calculations on the EGEE grid]]
−	* [{{SERVER}}/files/scemama/Curie.pdf ~~Report of~~ Benchmarks realized on the Curie machine]	+	* [{{SERVER}}/files/scemama/Curie.pdf Benchmarks realized on the Curie (TGCC) machine]

← Older revision		Revision as of 08:43, 18 April 2011
Line 69:		Line 69:

	* [[Large-scale quantum Monte Carlo electronic structure calculations on the EGEE grid]]		* [[Large-scale quantum Monte Carlo electronic structure calculations on the EGEE grid]]
−	* [{{SERVER}}/files/Curie.~~pfd~~ Report of Benchmarks realized on the Curie machine]	+	* [{{SERVER}}/files/scemama/Curie.pdf Report of Benchmarks realized on the Curie machine]

@@ Line 10: / Line 10: @@
+   }
-The data server is an XML-RPC server implemented in Python. When it receives the computed data of a worker, it replies to the worker the order given by the manager to compute another block or to stop. The received data is then stored in a database using an asynchronous I/O mechanism. The manager is always aware of the results computed by all the workers and controls the running/stopping state of the workers and the interaction of the user during the simulation.
+The data server is an RPC server implemented in Python. When it receives the computed data of a worker, it replies to the worker the order given by the manager to compute another block or to stop. The received data is then stored in a database using an asynchronous I/O mechanism. The manager is always aware of the results computed by all the workers and controls the running/stopping state of the workers and the interaction of the user during the simulation.
 QMC=Chem is very well suited to massive parallelism and cloud computing:
@@ Line 47: / Line 47: @@
 [[File:qmcchem_speedup.png|400px|left]]
 <br style="clear: both" />
@@ Line 92: / Line 69: @@
 * [[Large-scale quantum Monte Carlo electronic structure calculations on the EGEE grid]]

@@ Line 1: / Line 1: @@
-One of our main activities is the development of the massively parallel QMC code QMC=Chem.
+During the last three years we have been actively developing the QMC=Chem quantum Monte Carlo code. This code was initially designed for massively parallel simulations, and uses the manager/worker model.
 == Current Features ==
@@ Line 18: / Line 39: @@
 * [[The Electron Pair Localization Function]]
-=== Practical aspects ===
+=== Links ===
 * Easy development with the [http://irpf90.ups-tlse.fr/ IRPF90 tool].
-* Variable number of MPI processes during the calculation : can be changed at any time
+* The access to input/output files is provided via an API produced by the [http://ezfio.sf.net  Easy Fortran I/O library generator]
 * [{{SERVER}}/qmcchem_doc/QMC_Chem_Documentation.html Documentation]