Hi
We recently bought a machine with RTX 4500 ada GPUs. I tried running a
MD of a system on it. The system was stable and gave expected results for
minimization, heating and NVT ensemble parts of the simulation. As soon as
the NPT part of the simulation started, the volume started increasing and
density decreased. I checked all 4 GPUs, all are giving this weird result.
I ran the same system (same parameters and input files) on a different
machine with a different GPU and it was stable throughout the MD process
including NPT ensemble. We use a centralized NFS mounted AMBER and CUDA
installation so AMBER 22 and drivers are identical for both workstations
(software environment is the same). I also tried changing the nVidia driver
version (updated it to the latest) but it did not help.
Some specifications of the machines used are as follows:
Machine1 ( issues with AMBER NPT simulation):
AMBER: 22
CUDA Version: 12.2
Driver Version: 535.154.05
GPU: RTX 4500 ada
Machine1 ( no issues with AMBER NPT simulation):
AMBER: 22
CUDA Version: 12.2
Driver Version: 535.154.05
GPU: RTX A5000
parts of out file
machine 1 ( issues with AMBER NPT simulation) :
| GPU memory information (estimate):
| KB of GPU memory in use: 185835
| KB of CPU memory in use: 47794
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
NSTEP = 10000 TIME(PS) = 970.000 TEMP(K) = 300.55 PRESS =
1003.8
Etot = -59652.2123 EKtot = 15095.9219 EPtot =
-74748.1342
BOND = 530.0636 ANGLE = 1419.4192 DIHED =
2233.8609
1-4 NB = 598.4804 1-4 EEL = 5438.5408 VDWAALS =
12496.7320
EELEC = -97467.3075 EHBOND = 0.0000 RESTRAINT =
2.0765
EAMBER (non-restraint) = -74750.2107
EKCMT = 6557.7921 VIRIAL = -8320.9621 VOLUME =
686501.3298
Density =
0.3683
------------------------------------------------------------------------------
NMR restraints: Bond = 2.077 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 20000 TIME(PS) = 990.000 TEMP(K) = 300.21 PRESS =
619.3
Etot = -59713.4773 EKtot = 15078.5977 EPtot =
-74792.0750
BOND = 529.0326 ANGLE = 1403.8229 DIHED =
2246.4463
1-4 NB = 636.9275 1-4 EEL = 5440.7277 VDWAALS =
11846.0918
EELEC = -96896.7219 EHBOND = 0.0000 RESTRAINT =
1.5979
EAMBER (non-restraint) = -74793.6729
EKCMT = 6612.6035 VIRIAL = -6254.1426 VOLUME =
962301.5478
Density =
0.2627
------------------------------------------------------------------------------
NMR restraints: Bond = 1.598 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 30000 TIME(PS) = 1010.000 TEMP(K) = 302.59 PRESS =
303.7
Etot = -59975.6763 EKtot = 15198.1543 EPtot =
-75173.8306
BOND = 521.5358 ANGLE = 1441.4137 DIHED =
2246.0128
1-4 NB = 626.2191 1-4 EEL = 5474.6381 VDWAALS =
11213.3314
EELEC = -96699.2187 EHBOND = 0.0000 RESTRAINT =
2.2373
EAMBER (non-restraint) = -75176.0680
EKCMT = 6596.2709 VIRIAL = -1137.6617 VOLUME =
1179278.5515
Density =
0.2144
------------------------------------------------------------------------------
machine 2 ( no issues with AMBER NPT simulation) :
| GPU memory information (estimate):
| KB of GPU memory in use: 186315
| KB of CPU memory in use: 48274
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
NSTEP = 10000 TIME(PS) = 970.000 TEMP(K) = 304.42 PRESS =
-11.8
Etot = -66741.5838 EKtot = 15290.2188 EPtot =
-82031.8025
BOND = 520.2152 ANGLE = 1397.4144 DIHED =
2220.0926
1-4 NB = 599.0232 1-4 EEL = 5483.1949 VDWAALS =
9096.1249
EELEC = -101349.2543 EHBOND = 0.0000 RESTRAINT =
1.3866
EAMBER (non-restraint) = -82033.1891
EKCMT = 6657.3725 VIRIAL = 6719.7680 VOLUME =
245140.6328
Density =
1.0314
------------------------------------------------------------------------------
NMR restraints: Bond = 1.387 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 20000 TIME(PS) = 990.000 TEMP(K) = 302.79 PRESS =
-94.9
Etot = -66585.9186 EKtot = 15208.2480 EPtot =
-81794.1666
BOND = 522.4272 ANGLE = 1383.3173 DIHED =
2227.6762
1-4 NB = 631.6681 1-4 EEL = 5516.0293 VDWAALS =
8863.7857
EELEC = -100940.5729 EHBOND = 0.0000 RESTRAINT =
1.5023
EAMBER (non-restraint) = -81795.6689
EKCMT = 6524.4404 VIRIAL = 7026.5906 VOLUME =
244951.3800
Density =
1.0322
------------------------------------------------------------------------------
NMR restraints: Bond = 1.502 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 30000 TIME(PS) = 1010.000 TEMP(K) = 301.92 PRESS =
179.5
Etot = -66469.6425 EKtot = 15164.4678 EPtot =
-81634.1103
BOND = 564.3909 ANGLE = 1401.1754 DIHED =
2224.0596
1-4 NB = 611.9704 1-4 EEL = 5449.2322 VDWAALS =
8904.6288
EELEC = -100790.7116 EHBOND = 0.0000 RESTRAINT =
1.1441
EAMBER (non-restraint) = -81635.2543
EKCMT = 6571.8746 VIRIAL = 5621.0052 VOLUME =
245413.6457
Density =
1.0303
------------------------------------------------------------------------------
NMR restraints: Bond = 1.144 Angle = 0.000 Torsion = 0.000
===============================================================================
Regards
Abhilash
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Received on Tue Feb 06 2024 - 10:30:02 PST
