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Memory problem?
Date: 2013/01/18 12:24
Name: pesonkr   <ghkim@jbnu.ac.kr>

Dear Ozaki

Hi,

I am really appreciate your open-distribution of the DFT calculation program openmx3.6.
It is really convenient for calculating the large size of supercell by using the O(N) method.

I have played with the O(N) method especially with the divide-conquer(DC) method.
During my calculation, unfortunately, I have encountered a problem.

I have calculated the large size supercell with 1495 atoms with DC method, and I noticed the
hopping range is the important key parameter to optimize the atomic structures.
So, I tested it from 6.0 to 7.0 A with my system.

However, my program stopped when the hopping ranges was over 6.8 A with the below error message.

correct: ilarge=26 isplit=1430
correct: ilarge=27 isplit=1431
correct: ilarge=28 isplit=1432
correct: ilarge=29 isplit=1433
correct: ilarge=26 isplit=1429
correct: ilarge=42 isplit=1446
correct: ilarge=43 isplit=1447
correct: ilarge=42 isplit=1445
error in bin[]: 1403 1404 1405 1406 1407 1408 1409 1410 1411 1412 1413 1414 1415 1416 1417 1418 1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493 1494 1495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
ilarge=0 isplit=-1

I think it might originate from the lack of the system memory, but when I increased the memory until 1024*24 GB,
the error still exists.

To check the error messages "correct: ilarge=42 isplit=1445", I accese the source code.
But, I can't understand what bin[] means.
should I increase the memory size over 1024*24 GB?
I am really confused.

Thank you for your reading.


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