Task 38620473
| Name | p38_2_A19_A31_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND3568_0 |
| Workunit | 31571636 |
| Created | 19 Apr 2026, 8:55:13 UTC |
| Sent | 19 Apr 2026, 8:55:23 UTC |
| Report deadline | 24 Apr 2026, 8:55:23 UTC |
| Received | 22 Apr 2026, 2:35:00 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 602271 |
| Run time | 5 hours 17 min 17 sec |
| CPU time | 5 hours 17 min 17 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 9,299.16 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 621.59 MB |
| Peak swap size | 5.21 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:02:10 (24968): wrapper (7.9.26016): starting
12:02:10 (24968): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A31_0.pdb
QB_A19_A31_0.xml
QB_A19_A31.inpcrd
QB_A19_A31_input.yaml
QB_A19_A31.pdb
QB_A19_A31.prmtop
QB_A19_A31_sys.xml
run.bat
run.sh
12:02:11 (24968): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:02:11 (24968): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "C:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 210, in _update_replica
(pos,vel) = job['openmm_worker'].get_posvel()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 467, in get_posvel
state = self.context.getState(getPositions=True, getVelocities=True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Error downloading array posq: CUDA_ERROR_ILLEGAL_ADDRESS (700)
07:32:52 (25328): wrapper (7.9.26016): starting
07:32:52 (25328): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
11:32:37 (25328): C:/Windows/system32/cmd.exe exited; CPU time 14605.343750
11:32:37 (25328): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 234871090 bytes.
Dumping objects ->
{1846} normal block at 0x00000136ADBCE640, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1835} normal block at 0x00000136ADBCE5D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1824} normal block at 0x00000136ADBCE480, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1813} normal block at 0x00000136ADBCE410, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1802} normal block at 0x00000136ADBCE790, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1771} normal block at 0x00000136ADBBB890, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1758} normal block at 0x00000136ADBD24B0, 8 bytes long.
Data: < W 6 > 00 00 57 AF 36 01 00 00
{309} normal block at 0x00000136ADBD2F00, 8 bytes long.
Data: <pJ 6 > 70 4A BD AD 36 01 00 00
{300} normal block at 0x00000136ADBCE2C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x00000136ADBD2C80, 16 bytes long.
Data: <xI 6 > 78 49 BD AD 36 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000136ADBD3180, 16 bytes long.
Data: <PI 6 > 50 49 BD AD 36 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000136ADBCC970, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x00000136ADBD2500, 16 bytes long.
Data: <(I 6 > 28 49 BD AD 36 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000136ADBD25A0, 16 bytes long.
Data: < I 6 > 00 49 BD AD 36 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000136ADBD30E0, 16 bytes long.
Data: < H 6 > D8 48 BD AD 36 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000136ADBD2C30, 16 bytes long.
Data: < H 6 > B0 48 BD AD 36 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000136ADBCE3A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x00000136ADBD2BE0, 16 bytes long.
Data: < e 6 > 18 65 BB AD 36 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000136ADBCC550, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x00000136ADBD3090, 16 bytes long.
Data: < d 6 > F0 64 BB AD 36 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000136ADBD2B40, 16 bytes long.
Data: < d 6 > C8 64 BB AD 36 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000136ADBD2EB0, 16 bytes long.
Data: < d 6 > A0 64 BB AD 36 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000136ADBD2CD0, 16 bytes long.
Data: <xd 6 > 78 64 BB AD 36 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000136ADBD2AA0, 16 bytes long.
Data: <Pd 6 > 50 64 BB AD 36 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000136ADBD2A50, 16 bytes long.
Data: <(d 6 > 28 64 BB AD 36 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000136ADBCC730, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x00000136ADBD29B0, 16 bytes long.
Data: < d 6 > 00 64 BB AD 36 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000136ADBB6400, 320 bytes long.
Data: < ) 6 0 6 > B0 29 BD AD 36 01 00 00 30 C7 BC AD 36 01 00 00
{279} normal block at 0x00000136ADBD3130, 16 bytes long.
Data: < H 6 > 90 48 BD AD 36 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000136ADBD2960, 16 bytes long.
Data: <hH 6 > 68 48 BD AD 36 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000136ADBCC850, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x00000136ADBD2D20, 16 bytes long.
Data: <@H 6 > 40 48 BD AD 36 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000136ADBCC790, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x00000136ADBD25F0, 16 bytes long.
Data: < G 6 > 88 47 BD AD 36 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000136ADBD23C0, 16 bytes long.
Data: <`G 6 > 60 47 BD AD 36 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000136ADBD2690, 16 bytes long.
Data: <8G 6 > 38 47 BD AD 36 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000136ADBD22D0, 16 bytes long.
Data: < G 6 > 10 47 BD AD 36 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000136ADBD3040, 16 bytes long.
Data: < F 6 > E8 46 BD AD 36 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000136ADBD2B90, 16 bytes long.
Data: < F 6 > C0 46 BD AD 36 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000136ADBD27D0, 16 bytes long.
Data: < 6 > E0 E8 BC AD 36 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000136ADBCE8E0, 40 bytes long.
Data: < ' 6 6 > D0 27 BD AD 36 01 00 00 90 B8 BB AD 36 01 00 00
{265} normal block at 0x00000136ADBD2910, 16 bytes long.
Data: < F 6 > A0 46 BD AD 36 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000136ADBD2F50, 16 bytes long.
Data: <xF 6 > 78 46 BD AD 36 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000136ADBCC670, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x00000136ADBD2370, 16 bytes long.
Data: <PF 6 > 50 46 BD AD 36 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000136ADBD4650, 992 bytes long.
Data: <p# 6 p 6 > 70 23 BD AD 36 01 00 00 70 C6 BC AD 36 01 00 00
{97} normal block at 0x00000136ADBCC3D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x00000136ADBC7720, 16 bytes long.
Data: < 6 > 00 E8 BC AD 36 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x00000136ADBCE800, 40 bytes long.
Data: < w 6 6 > 20 77 BC AD 36 01 00 00 D0 C3 BC AD 36 01 00 00
{72} normal block at 0x00000136ADBC7D60, 16 bytes long.
Data: < S > 80 EA 16 53 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000136ADBC7DB0, 16 bytes long.
Data: <@ S > 40 E9 16 53 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000136ADBC7220, 16 bytes long.
Data: < W S > F8 57 13 53 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000136ADBC7D10, 16 bytes long.
Data: < W S > D8 57 13 53 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000136ADBC7770, 16 bytes long.
Data: <P S > 50 04 13 53 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000136ADBC7EF0, 16 bytes long.
Data: <0 S > 30 04 13 53 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000136ADBC7CC0, 16 bytes long.
Data: < S > E0 02 13 53 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000136ADBC7590, 16 bytes long.
Data: < S > 10 04 13 53 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000136ADBC7AE0, 16 bytes long.
Data: <p S > 70 04 13 53 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000136ADBC7EA0, 16 bytes long.
Data: < S > 18 C0 11 53 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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