Hello dear members of the AMBER mailing list,
I have recently been forced to move from AMBER 14.13 to AMBER 16.
My simulations started crashing and I soon realized that a dramatic
increase in memory consumption was at fault. I am using the NMR center
of mass distance restraints and after the version change a four window
replica system jumped in memory usage.
Here you can see the difference in memory consumption with everything
the same except the amber version. As you can see the memory consumption
is around fourfold bigger, is this a bug?
amber14.13:
+------------------------------------------------------+
| NVIDIA-SMI 352.93 Driver Version: 352.93 |
|-------------------------------+----------------------+----------------------+
| GPU Name Persistence-M| Bus-Id Disp.A | Volatile
Uncorr. ECC |
| Fan Temp Perf Pwr:Usage/Cap| Memory-Usage | GPU-Util
Compute M. |
|===============================+======================+======================|
| 0 GeForce GTX TIT... Off | 0000:02:00.0 Off
| N/A |
| 34% 75C P2 179W / 250W | 2443MiB / 12287MiB | 99% Default |
+-------------------------------+----------------------+----------------------+
| 1 GeForce GTX TIT... Off | 0000:03:00.0 Off
| N/A |
| 30% 70C P2 192W / 250W | 2443MiB / 12287MiB | 99% Default |
+-------------------------------+----------------------+----------------------+
| 2 GeForce GTX TIT... Off | 0000:81:00.0 Off
| N/A |
| 22% 58C P2 87W / 250W | 2174MiB / 12287MiB | 0% Default |
+-------------------------------+----------------------+----------------------+
| 3 GeForce GTX TIT... Off | 0000:82:00.0 Off
| N/A |
| 22% 54C P2 92W / 250W | 2174MiB / 12287MiB | 0% Default |
+-------------------------------+----------------------+----------------------+
+-----------------------------------------------------------------------------+
| Processes: GPU Memory |
| GPU PID Type Process name Usage |
|=============================================================================|
| 0 23728 C pmemd.cuda.MPI
267MiB |
| 0 23732 C pmemd.cuda.MPI
267MiB |
| 0 23736 C pmemd.cuda.MPI
267MiB |
| 0 23740 C pmemd.cuda.MPI
267MiB |
| 0 23744 C pmemd.cuda.MPI
267MiB |
| 0 23748 C pmemd.cuda.MPI
267MiB |
| 0 23752 C pmemd.cuda.MPI
267MiB |
| 0 23756 C pmemd.cuda.MPI
267MiB |
| 0 23767 C pmemd.cuda.MPI
267MiB |
| 1 23729 C pmemd.cuda.MPI
267MiB |
| 1 23733 C pmemd.cuda.MPI
267MiB |
| 1 23737 C pmemd.cuda.MPI
267MiB |
| 1 23741 C pmemd.cuda.MPI
267MiB |
| 1 23745 C pmemd.cuda.MPI
267MiB |
| 1 23749 C pmemd.cuda.MPI
267MiB |
| 1 23753 C pmemd.cuda.MPI
267MiB |
| 1 23757 C pmemd.cuda.MPI
267MiB |
| 1 23769 C pmemd.cuda.MPI
267MiB |
| 2 23730 C pmemd.cuda.MPI
267MiB |
| 2 23734 C pmemd.cuda.MPI
267MiB |
| 2 23738 C pmemd.cuda.MPI
267MiB |
| 2 23742 C pmemd.cuda.MPI
267MiB |
| 2 23746 C pmemd.cuda.MPI
267MiB |
| 2 23750 C pmemd.cuda.MPI
267MiB |
| 2 23754 C pmemd.cuda.MPI
267MiB |
| 2 23761 C pmemd.cuda.MPI
267MiB |
| 3 23731 C pmemd.cuda.MPI
267MiB |
| 3 23735 C pmemd.cuda.MPI
267MiB |
| 3 23739 C pmemd.cuda.MPI
267MiB |
| 3 23743 C pmemd.cuda.MPI
267MiB |
| 3 23747 C pmemd.cuda.MPI
267MiB |
| 3 23751 C pmemd.cuda.MPI
267MiB |
| 3 23755 C pmemd.cuda.MPI
267MiB |
| 3 23764 C pmemd.cuda.MPI
267MiB |
+-----------------------------------------------------------------------------+
amber16:+------------------------------------------------------+
| NVIDIA-SMI 352.93 Driver Version: 352.93 |
|-------------------------------+----------------------+----------------------+
| GPU Name Persistence-M| Bus-Id Disp.A | Volatile
Uncorr. ECC |
| Fan Temp Perf Pwr:Usage/Cap| Memory-Usage | GPU-Util
Compute M. |
|===============================+======================+======================|
| 0 GeForce GTX TIT... Off | 0000:02:00.0 Off
| N/A |
| 35% 77C P2 190W / 250W | 11474MiB / 12287MiB | 99% Default |
+-------------------------------+----------------------+----------------------+
| 1 GeForce GTX TIT... Off | 0000:03:00.0 Off
| N/A |
| 32% 73C P2 207W / 250W | 11474MiB / 12287MiB | 99% Default |
+-------------------------------+----------------------+----------------------+
| 2 GeForce GTX TIT... Off | 0000:81:00.0 Off
| N/A |
| 22% 62C P2 192W / 250W | 10202MiB / 12287MiB | 99% Default |
+-------------------------------+----------------------+----------------------+
| 3 GeForce GTX TIT... Off | 0000:82:00.0 Off
| N/A |
| 22% 59C P2 201W / 250W | 10202MiB / 12287MiB | 99% Default |
+-------------------------------+----------------------+----------------------+
+-----------------------------------------------------------------------------+
| Processes: GPU Memory |
| GPU PID Type Process name Usage |
|=============================================================================|
| 0 15817 C pmemd.cuda.MPI
1270MiB |
| 0 15821 C pmemd.cuda.MPI
1270MiB |
| 0 15825 C pmemd.cuda.MPI
1270MiB |
| 0 15829 C pmemd.cuda.MPI
1270MiB |
| 0 15833 C pmemd.cuda.MPI
1270MiB |
| 0 15837 C pmemd.cuda.MPI
1270MiB |
| 0 15841 C pmemd.cuda.MPI
1270MiB |
| 0 15845 C pmemd.cuda.MPI
1270MiB |
| 0 15849 C pmemd.cuda.MPI
1270MiB |
| 1 15818 C pmemd.cuda.MPI
1270MiB |
| 1 15822 C pmemd.cuda.MPI
1270MiB |
| 1 15826 C pmemd.cuda.MPI
1270MiB |
| 1 15830 C pmemd.cuda.MPI
1270MiB |
| 1 15834 C pmemd.cuda.MPI
1270MiB |
| 1 15838 C pmemd.cuda.MPI
1270MiB |
| 1 15842 C pmemd.cuda.MPI
1270MiB |
| 1 15846 C pmemd.cuda.MPI
1270MiB |
| 1 15850 C pmemd.cuda.MPI
1270MiB |
| 2 15819 C pmemd.cuda.MPI
1270MiB |
| 2 15823 C pmemd.cuda.MPI
1270MiB |
| 2 15827 C pmemd.cuda.MPI
1270MiB |
| 2 15831 C pmemd.cuda.MPI
1270MiB |
| 2 15835 C pmemd.cuda.MPI
1270MiB |
| 2 15839 C pmemd.cuda.MPI
1270MiB |
| 2 15843 C pmemd.cuda.MPI
1270MiB |
| 2 15847 C pmemd.cuda.MPI
1270MiB |
| 3 15820 C pmemd.cuda.MPI
1270MiB |
| 3 15824 C pmemd.cuda.MPI
1270MiB |
| 3 15828 C pmemd.cuda.MPI
1270MiB |
| 3 15832 C pmemd.cuda.MPI
1270MiB |
| 3 15836 C pmemd.cuda.MPI
1270MiB |
| 3 15840 C pmemd.cuda.MPI
1270MiB |
| 3 15844 C pmemd.cuda.MPI
1270MiB |
| 3 15848 C pmemd.cuda.MPI
1270MiB |
+-----------------------------------------------------------------------------+
Greetings,
Paul Westphälinger
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Received on Mon Mar 20 2017 - 07:30:02 PDT
