skip to main content


Title: Parallel performance of molecular dynamics trajectory analysis
Summary

The performance of biomolecular molecular dynamics simulations has steadily increased on modern high‐performance computing resources but acceleration of the analysis of the output trajectories has lagged behind so that analyzing simulations is becoming a bottleneck. To close this gap, we studied the performance of trajectory analysis with message passing interface (MPI) parallelization and the PythonMDAnalysislibrary on three different Extreme Science and Engineering Discovery Environment (XSEDE) supercomputers where trajectories were read from a Lustre parallel file system. Strong scaling performance was impeded by stragglers, MPI processes that were slower than the typical process. Stragglers were less prevalent for compute‐bound workloads, thus pointing to file reading as a bottleneck for scaling. However, a more complicated picture emerged in which both the computation and the data ingestion exhibited close to ideal strong scaling behavior whereas stragglers were primarily caused by either large MPI communication costs or long times to open the single shared trajectory file. We improved overall strong scaling performance by either subfiling (splitting the trajectory into separate files) or MPI‐IO with parallel HDF5 trajectory files. The parallel HDF5 approach resulted in near ideal strong scaling on up to 384 cores (16 nodes), thus reducing trajectory analysis times by two orders of magnitude compared with the serial approach.

 
more » « less
NSF-PAR ID:
10376583
Author(s) / Creator(s):
 ;  ;  ;  ;  
Publisher / Repository:
Wiley Blackwell (John Wiley & Sons)
Date Published:
Journal Name:
Concurrency and Computation: Practice and Experience
Volume:
32
Issue:
19
ISSN:
1532-0626
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
More Like this
  1. This dataset consists of weekly trajectory information of Gulf Stream Warm Core Rings from 2000-2010. This work builds upon Silver et al. (2022a) ( https://doi.org/10.5281/zenodo.6436380) which contained Warm Core Ring trajectory information from 2011 to 2020. Combining the two datasets a total of 21 years of weekly Warm Core Ring trajectories can be obtained. An example of how to use such a dataset can be found in Silver et al. (2022b).

    The format of the dataset is similar to that of  Silver et al. (2022a), and the following description is adapted from their dataset. This dataset is comprised of individual files containing each ring’s weekly center location and its area for 374 WCRs present between January 1, 2000 and December 31, 2010. Each Warm Core Ring is identified by a unique alphanumeric code 'WEyyyymmddA', where 'WE' represents a Warm Eddy (as identified in the analysis charts); 'yyyymmdd' is the year, month and day of formation; and the last character 'A' represents the sequential sighting of the eddies in a particular year. Continuity of a ring which passes from one year to the next is maintained by the same character in the first sighting.  For example, the first ring in 2002 having a trailing alphabet of 'F' indicates that five rings were carried over from 2001 which were still observed on January 1, 2002. Each ring has its own netCDF (.nc) filename following its alphanumeric code. Each file contains 4 variables, “Lon”- the ring center’s weekly longitude, “Lat”- the ring center’s weekly latitude, “Area” - the rings weekly size in km2, and “Date” in days - representing the days since Jan 01, 0000. 

    The process of creating the WCR tracking dataset follows the same methodology of the previously generated WCR census (Gangopadhyay et al., 2019, 2020). The Jenifer Clark’s Gulf Stream Charts used to create this dataset are 2-3 times a week from 2000-2010. Thus, we used approximately 1560 Charts for the 10 years of analysis. All of these charts were reanalyzed between 75° and 55°W using QGIS 2.18.16 (2016) and geo-referenced on a WGS84 coordinate system (Decker, 1986). 

     

    Silver, A., Gangopadhyay, A, & Gawarkiewicz, G. (2022a). Warm Core Ring Trajectories in the Northwest Atlantic Slope Sea (2011-2020) (1.0.0) [Data set]. Zenodo. https://doi.org/10.5281/zenodo.6436380

    Silver, A., Gangopadhyay, A., Gawarkiewicz, G., Andres, M., Flierl, G., & Clark, J. (2022b). Spatial Variability of Movement, Structure, and Formation of Warm Core Rings in the Northwest Atlantic Slope Sea. Journal of Geophysical Research: Oceans127(8), e2022JC018737. https://doi.org/10.1029/2022JC018737 

    Gangopadhyay, A., G. Gawarkiewicz, N. Etige, M. Monim and J. Clark, 2019. An Observed Regime Shift in the Formation of Warm Core Rings from the Gulf Stream, Nature - Scientific Reports, https://doi.org/10.1038/s41598-019-48661-9. www.nature.com/articles/s41598-019-48661-9.

    Gangopadhyay, A., N. Etige, G. Gawarkiewicz, A. M. Silver, M. Monim and J. Clark, 2020.  A Census of the Warm Core Rings of the Gulf Stream (1980-2017). Journal of Geophysical Research, Oceans, 125, e2019JC016033. https://doi.org/10.1029/2019JC016033.

    QGIS Development Team. QGIS Geographic Information System (2016).

    Decker, B. L. World Geodetic System 1984. World geodetic system 1984 (1986).

     

    Funded by two NSF US grants OCE-1851242, OCE-212328 {"references": ["Silver, A., Gangopadhyay, A, & Gawarkiewicz, G. (2022). Warm Core Ring Trajectories in the Northwest Atlantic Slope Sea (2011-2020) (1.0.0) [Data set]. Zenodo. https://doi.org/10.5281/zenodo.6436380", "Silver, A., Gangopadhyay, A., Gawarkiewicz, G., Andres, M., Flierl, G., & Clark, J. (2022b). Spatial Variability of Movement, Structure, and Formation of Warm Core Rings in the Northwest Atlantic Slope Sea.\u00a0Journal of Geophysical Research: Oceans,\u00a0127(8), e2022JC018737.\u00a0https://doi.org/10.1029/2022JC018737", "Gangopadhyay, A., G. Gawarkiewicz, N. Etige, M. Monim and J. Clark, 2019. An Observed Regime Shift in the Formation of Warm Core Rings from the Gulf Stream, Nature - Scientific Reports, https://doi.org/10.1038/s41598-019-48661-9. www.nature.com/articles/s41598-019-48661-9.", "Gangopadhyay, A., N. Etige, G. Gawarkiewicz, A. M. Silver, M. Monim and J. Clark, 2020. A Census of the Warm Core Rings of the Gulf Stream (1980-2017). Journal of Geophysical Research, Oceans, 125, e2019JC016033. https://doi.org/10.1029/2019JC016033.", "QGIS Development Team. QGIS Geographic Information System (2016).", "Decker, B. L. World Geodetic System 1984. World geodetic system 1984 (1986)."]} 
    more » « less
  2. Biscarat, C. ; Campana, S. ; Hegner, B. ; Roiser, S. ; Rovelli, C.I. ; Stewart, G.A. (Ed.)
    High Energy Physics (HEP) experiments generally employ sophisticated statistical methods to present results in searches of new physics. In the problem of searching for sterile neutrinos, likelihood ratio tests are applied to short-baseline neutrino oscillation experiments to construct confidence intervals for the parameters of interest. The test statistics of the form Δχ 2 is often used to form the confidence intervals, however, this approach can lead to statistical inaccuracies due to the small signal rate in the region-of-interest. In this paper, we present a computational model for the computationally expensive Feldman-Cousins corrections to construct a statistically accurate confidence interval for neutrino oscillation analysis. The program performs a grid-based minimization over oscillation parameters and is written in C++. Our algorithms make use of vectorization through Eigen3, yielding a single-core speed-up of 350 compared to the original implementation, and achieve MPI data parallelism by employing DIY. We demonstrate the strong scaling of the application at High-Performance Computing (HPC) sites. We utilize HDF5 along with HighFive to write the results of the calculation to file. 
    more » « less
  3. Obeid, Iyad Selesnick (Ed.)
    Electroencephalography (EEG) is a popular clinical monitoring tool used for diagnosing brain-related disorders such as epilepsy [1]. As monitoring EEGs in a critical-care setting is an expensive and tedious task, there is a great interest in developing real-time EEG monitoring tools to improve patient care quality and efficiency [2]. However, clinicians require automatic seizure detection tools that provide decisions with at least 75% sensitivity and less than 1 false alarm (FA) per 24 hours [3]. Some commercial tools recently claim to reach such performance levels, including the Olympic Brainz Monitor [4] and Persyst 14 [5]. In this abstract, we describe our efforts to transform a high-performance offline seizure detection system [3] into a low latency real-time or online seizure detection system. An overview of the system is shown in Figure 1. The main difference between an online versus offline system is that an online system should always be causal and has minimum latency which is often defined by domain experts. The offline system, shown in Figure 2, uses two phases of deep learning models with postprocessing [3]. The channel-based long short term memory (LSTM) model (Phase 1 or P1) processes linear frequency cepstral coefficients (LFCC) [6] features from each EEG channel separately. We use the hypotheses generated by the P1 model and create additional features that carry information about the detected events and their confidence. The P2 model uses these additional features and the LFCC features to learn the temporal and spatial aspects of the EEG signals using a hybrid convolutional neural network (CNN) and LSTM model. Finally, Phase 3 aggregates the results from both P1 and P2 before applying a final postprocessing step. The online system implements Phase 1 by taking advantage of the Linux piping mechanism, multithreading techniques, and multi-core processors. To convert Phase 1 into an online system, we divide the system into five major modules: signal preprocessor, feature extractor, event decoder, postprocessor, and visualizer. The system reads 0.1-second frames from each EEG channel and sends them to the feature extractor and the visualizer. The feature extractor generates LFCC features in real time from the streaming EEG signal. Next, the system computes seizure and background probabilities using a channel-based LSTM model and applies a postprocessor to aggregate the detected events across channels. The system then displays the EEG signal and the decisions simultaneously using a visualization module. The online system uses C++, Python, TensorFlow, and PyQtGraph in its implementation. The online system accepts streamed EEG data sampled at 250 Hz as input. The system begins processing the EEG signal by applying a TCP montage [8]. Depending on the type of the montage, the EEG signal can have either 22 or 20 channels. To enable the online operation, we send 0.1-second (25 samples) length frames from each channel of the streamed EEG signal to the feature extractor and the visualizer. Feature extraction is performed sequentially on each channel. The signal preprocessor writes the sample frames into two streams to facilitate these modules. In the first stream, the feature extractor receives the signals using stdin. In parallel, as a second stream, the visualizer shares a user-defined file with the signal preprocessor. This user-defined file holds raw signal information as a buffer for the visualizer. The signal preprocessor writes into the file while the visualizer reads from it. Reading and writing into the same file poses a challenge. The visualizer can start reading while the signal preprocessor is writing into it. To resolve this issue, we utilize a file locking mechanism in the signal preprocessor and visualizer. Each of the processes temporarily locks the file, performs its operation, releases the lock, and tries to obtain the lock after a waiting period. The file locking mechanism ensures that only one process can access the file by prohibiting other processes from reading or writing while one process is modifying the file [9]. The feature extractor uses circular buffers to save 0.3 seconds or 75 samples from each channel for extracting 0.2-second or 50-sample long center-aligned windows. The module generates 8 absolute LFCC features where the zeroth cepstral coefficient is replaced by a temporal domain energy term. For extracting the rest of the features, three pipelines are used. The differential energy feature is calculated in a 0.9-second absolute feature window with a frame size of 0.1 seconds. The difference between the maximum and minimum temporal energy terms is calculated in this range. Then, the first derivative or the delta features are calculated using another 0.9-second window. Finally, the second derivative or delta-delta features are calculated using a 0.3-second window [6]. The differential energy for the delta-delta features is not included. In total, we extract 26 features from the raw sample windows which add 1.1 seconds of delay to the system. We used the Temple University Hospital Seizure Database (TUSZ) v1.2.1 for developing the online system [10]. The statistics for this dataset are shown in Table 1. A channel-based LSTM model was trained using the features derived from the train set using the online feature extractor module. A window-based normalization technique was applied to those features. In the offline model, we scale features by normalizing using the maximum absolute value of a channel [11] before applying a sliding window approach. Since the online system has access to a limited amount of data, we normalize based on the observed window. The model uses the feature vectors with a frame size of 1 second and a window size of 7 seconds. We evaluated the model using the offline P1 postprocessor to determine the efficacy of the delayed features and the window-based normalization technique. As shown by the results of experiments 1 and 4 in Table 2, these changes give us a comparable performance to the offline model. The online event decoder module utilizes this trained model for computing probabilities for the seizure and background classes. These posteriors are then postprocessed to remove spurious detections. The online postprocessor receives and saves 8 seconds of class posteriors in a buffer for further processing. It applies multiple heuristic filters (e.g., probability threshold) to make an overall decision by combining events across the channels. These filters evaluate the average confidence, the duration of a seizure, and the channels where the seizures were observed. The postprocessor delivers the label and confidence to the visualizer. The visualizer starts to display the signal as soon as it gets access to the signal file, as shown in Figure 1 using the “Signal File” and “Visualizer” blocks. Once the visualizer receives the label and confidence for the latest epoch from the postprocessor, it overlays the decision and color codes that epoch. The visualizer uses red for seizure with the label SEIZ and green for the background class with the label BCKG. Once the streaming finishes, the system saves three files: a signal file in which the sample frames are saved in the order they were streamed, a time segmented event (TSE) file with the overall decisions and confidences, and a hypotheses (HYP) file that saves the label and confidence for each epoch. The user can plot the signal and decisions using the signal and HYP files with only the visualizer by enabling appropriate options. For comparing the performance of different stages of development, we used the test set of TUSZ v1.2.1 database. It contains 1015 EEG records of varying duration. The any-overlap performance [12] of the overall system shown in Figure 2 is 40.29% sensitivity with 5.77 FAs per 24 hours. For comparison, the previous state-of-the-art model developed on this database performed at 30.71% sensitivity with 6.77 FAs per 24 hours [3]. The individual performances of the deep learning phases are as follows: Phase 1’s (P1) performance is 39.46% sensitivity and 11.62 FAs per 24 hours, and Phase 2 detects seizures with 41.16% sensitivity and 11.69 FAs per 24 hours. We trained an LSTM model with the delayed features and the window-based normalization technique for developing the online system. Using the offline decoder and postprocessor, the model performed at 36.23% sensitivity with 9.52 FAs per 24 hours. The trained model was then evaluated with the online modules. The current performance of the overall online system is 45.80% sensitivity with 28.14 FAs per 24 hours. Table 2 summarizes the performances of these systems. The performance of the online system deviates from the offline P1 model because the online postprocessor fails to combine the events as the seizure probability fluctuates during an event. The modules in the online system add a total of 11.1 seconds of delay for processing each second of the data, as shown in Figure 3. In practice, we also count the time for loading the model and starting the visualizer block. When we consider these facts, the system consumes 15 seconds to display the first hypothesis. The system detects seizure onsets with an average latency of 15 seconds. Implementing an automatic seizure detection model in real time is not trivial. We used a variety of techniques such as the file locking mechanism, multithreading, circular buffers, real-time event decoding, and signal-decision plotting to realize the system. A video demonstrating the system is available at: https://www.isip.piconepress.com/projects/nsf_pfi_tt/resources/videos/realtime_eeg_analysis/v2.5.1/video_2.5.1.mp4. The final conference submission will include a more detailed analysis of the online performance of each module. ACKNOWLEDGMENTS Research reported in this publication was most recently supported by the National Science Foundation Partnership for Innovation award number IIP-1827565 and the Pennsylvania Commonwealth Universal Research Enhancement Program (PA CURE). Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the official views of any of these organizations. REFERENCES [1] A. Craik, Y. He, and J. L. Contreras-Vidal, “Deep learning for electroencephalogram (EEG) classification tasks: a review,” J. Neural Eng., vol. 16, no. 3, p. 031001, 2019. https://doi.org/10.1088/1741-2552/ab0ab5. [2] A. C. Bridi, T. Q. Louro, and R. C. L. Da Silva, “Clinical Alarms in intensive care: implications of alarm fatigue for the safety of patients,” Rev. Lat. Am. Enfermagem, vol. 22, no. 6, p. 1034, 2014. https://doi.org/10.1590/0104-1169.3488.2513. [3] M. Golmohammadi, V. Shah, I. Obeid, and J. Picone, “Deep Learning Approaches for Automatic Seizure Detection from Scalp Electroencephalograms,” in Signal Processing in Medicine and Biology: Emerging Trends in Research and Applications, 1st ed., I. Obeid, I. Selesnick, and J. Picone, Eds. New York, New York, USA: Springer, 2020, pp. 233–274. https://doi.org/10.1007/978-3-030-36844-9_8. [4] “CFM Olympic Brainz Monitor.” [Online]. Available: https://newborncare.natus.com/products-services/newborn-care-products/newborn-brain-injury/cfm-olympic-brainz-monitor. [Accessed: 17-Jul-2020]. [5] M. L. Scheuer, S. B. Wilson, A. Antony, G. Ghearing, A. Urban, and A. I. Bagic, “Seizure Detection: Interreader Agreement and Detection Algorithm Assessments Using a Large Dataset,” J. Clin. Neurophysiol., 2020. https://doi.org/10.1097/WNP.0000000000000709. [6] A. Harati, M. Golmohammadi, S. Lopez, I. Obeid, and J. Picone, “Improved EEG Event Classification Using Differential Energy,” in Proceedings of the IEEE Signal Processing in Medicine and Biology Symposium, 2015, pp. 1–4. https://doi.org/10.1109/SPMB.2015.7405421. [7] V. Shah, C. Campbell, I. Obeid, and J. Picone, “Improved Spatio-Temporal Modeling in Automated Seizure Detection using Channel-Dependent Posteriors,” Neurocomputing, 2021. [8] W. Tatum, A. Husain, S. Benbadis, and P. Kaplan, Handbook of EEG Interpretation. New York City, New York, USA: Demos Medical Publishing, 2007. [9] D. P. Bovet and C. Marco, Understanding the Linux Kernel, 3rd ed. O’Reilly Media, Inc., 2005. https://www.oreilly.com/library/view/understanding-the-linux/0596005652/. [10] V. Shah et al., “The Temple University Hospital Seizure Detection Corpus,” Front. Neuroinform., vol. 12, pp. 1–6, 2018. https://doi.org/10.3389/fninf.2018.00083. [11] F. Pedregosa et al., “Scikit-learn: Machine Learning in Python,” J. Mach. Learn. Res., vol. 12, pp. 2825–2830, 2011. https://dl.acm.org/doi/10.5555/1953048.2078195. [12] J. Gotman, D. Flanagan, J. Zhang, and B. Rosenblatt, “Automatic seizure detection in the newborn: Methods and initial evaluation,” Electroencephalogr. Clin. Neurophysiol., vol. 103, no. 3, pp. 356–362, 1997. https://doi.org/10.1016/S0013-4694(97)00003-9. 
    more » « less
  4. Many applications are increasingly becoming I/O-bound. To improve scalability, analytical models of parallel I/O performance are often consulted to determine possible I/O optimizations. However, I/O performance modeling has predominantly focused on applications that directly issue I/O requests to a parallel file system or a local storage device. These I/O models are not directly usable by applications that access data through standardized I/O libraries, such as HDF5, FITS, and NetCDF, because a single I/O request to an object can trigger a cascade of I/O operations to different storage blocks. The I/O performance characteristics of applications that rely on these libraries is a complex function of the underlying data storage model, user-configurable parameters and object-level access patterns. As a consequence, I/O optimization is predominantly an ad-hoc process that is performed by application developers, who are often domain scientists with limited desire to delve into nuances of the storage hierarchy of modern computers.This paper presents an analytical cost model to predict the end-to-end execution time of applications that perform I/O through established array management libraries. The paper focuses on the HDF5 and Zarr array libraries, as examples of I/O libraries with radically different storage models: HDF5 stores every object in one file, while Zarr creates multiple files to store different objects. We find that accessing array objects via these I/O libraries introduces new overheads and optimizations. Specifically, in addition to I/O time, it is crucial to model the cost of transforming data to a particular storage layout (memory copy cost), as well as model the benefit of accessing a software cache. We evaluate the model on real applications that process observations (neuroscience) and simulation results (plasma physics). The evaluation on three HPC clusters reveals that I/O accounts for as little as 10% of the execution time in some cases, and hence models that only focus on I/O performance cannot accurately capture the performance of applications that use standard array storage libraries. In parallel experiments, our model correctly predicts the fastest storage library between HDF5 and Zarr 94% of the time, in contrast with 70% of the time for a cutting-edge I/O model. 
    more » « less
  5. Many scientific applications operate on data sets that span hundreds of Gigabytes or even Terabytes in size. Large data sets often use compression to reduce the size of the files. Yet as of today, parallel I/O libraries do not support reading and writing compressed files, necessitating either expensive sequential compression/decompression operations before/after the simulation, or omitting advanced features of parallel I/O libraries, such as collective I/O operations. This paper introduces parallel I/O on compressed data files, discusses the key challenges, requirements, and solutions for supporting compressed data files in MPI I/O, as well as limitations on some MPI I/O operations when using compressed data files. The paper details handling of individual read and write operations of compressed data files, and presents an extension to the two-phase collective I/O algorithm to support data compression. The paper further presents and evaluates an implementation based on the Snappy compression library and the OMPIO parallel I/O framework. The performance evaluation using multiple data sets demonstrate significant performance benefits when using data compression on a parallel BeeGFS file system. 
    more » « less