Task 38642811
| Name | tnks2_A02_A26_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND1480_6 |
| Workunit | 31585198 |
| Created | 7 May 2026, 3:14:40 UTC |
| Sent | 7 May 2026, 3:14:49 UTC |
| Report deadline | 12 May 2026, 3:14:49 UTC |
| Received | 7 May 2026, 13:00:50 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648092 |
| Run time | 57 sec |
| CPU time | 15 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 35,706.26 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 454.50 MB |
| Peak swap size | 12.46 GB |
| Peak disk usage | 1.52 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:00:00 (14916): wrapper (7.9.26016): starting
08:00:00 (14916): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A26_0.pdb
QB_A02_A26_0.xml
QB_A02_A26.inpcrd
QB_A02_A26_input.yaml
QB_A02_A26.pdb
QB_A02_A26.prmtop
QB_A02_A26_sys.xml
run.bat
run.sh
08:00:01 (14916): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:00:01 (14916): 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 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = 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: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
08:00:24 (14916): C:/Windows/system32/cmd.exe exited; CPU time 15.718750
08:00:24 (14916): app exit status: 0x16
08:00:24 (14916): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 bytes in 8 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: 410035 bytes.
Dumping objects ->
{3835567} normal block at 0x000001D8BCEF40F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835556} normal block at 0x000001D8BCEF4010, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835545} normal block at 0x000001D8BCEF3C20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835534} normal block at 0x000001D8BCEF3FA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835523} normal block at 0x000001D8BCEF4160, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835492} normal block at 0x000001D8BEC76F30, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835481} normal block at 0x000001D8BCFCEBE0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835478} normal block at 0x000001D8BCEED310, 8 bytes long.
Data: < 9½Ø > 00 00 39 BD D8 01 00 00
{3834701} normal block at 0x000001D8BCFCEE60, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x000001D8BCEED360, 8 bytes long.
Data: < Bï¼Ø > 90 42 EF BC D8 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001D8BCEE0B00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D8BCEE1C40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000001D8BCEF5630, 16 bytes long.
Data: <¸^ï¼Ø > B8 5E EF BC D8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D8BCEF4DC0, 16 bytes long.
Data: < ^ï¼Ø > 90 5E EF BC D8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D8BCEF1090, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000001D8BCEF4AF0, 16 bytes long.
Data: <h^ï¼Ø > 68 5E EF BC D8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D8BCEF50E0, 16 bytes long.
Data: <@^ï¼Ø > 40 5E EF BC D8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D8BCEF55E0, 16 bytes long.
Data: < ^ï¼Ø > 18 5E EF BC D8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D8BCEF54F0, 16 bytes long.
Data: <ð]ï¼Ø > F0 5D EF BC D8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D8BCEDD080, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001D8BCEF4B90, 16 bytes long.
Data: <èïí¼Ø > E8 EF ED BC D8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D8BCEF0EB0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000001D8BCEF5450, 16 bytes long.
Data: <Àïí¼Ø > C0 EF ED BC D8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D8BCEF4E60, 16 bytes long.
Data: < ïí¼Ø > 98 EF ED BC D8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D8BCEF4C30, 16 bytes long.
Data: <pïí¼Ø > 70 EF ED BC D8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D8BCEF54A0, 16 bytes long.
Data: <Hïí¼Ø > 48 EF ED BC D8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D8BCEF5540, 16 bytes long.
Data: < ïí¼Ø > 20 EF ED BC D8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D8BCEF5400, 16 bytes long.
Data: <øîí¼Ø > F8 EE ED BC D8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D8BCEF0CD0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000001D8BCEF47D0, 16 bytes long.
Data: <Ðîí¼Ø > D0 EE ED BC D8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D8BCEDEED0, 320 bytes long.
Data: <ÐGï¼Ø Ð ï¼Ø > D0 47 EF BC D8 01 00 00 D0 0C EF BC D8 01 00 00
{272} normal block at 0x000001D8BCEF4EB0, 16 bytes long.
Data: <Ð]ï¼Ø > D0 5D EF BC D8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D8BCEF49B0, 16 bytes long.
Data: <¨]ï¼Ø > A8 5D EF BC D8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D8BCEF1270, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000001D8BCEF4870, 16 bytes long.
Data: < ]ï¼Ø > 80 5D EF BC D8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D8BCEF0A90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000001D8BCEF5720, 16 bytes long.
Data: <È\ï¼Ø > C8 5C EF BC D8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D8BCEF4FA0, 16 bytes long.
Data: < \ï¼Ø > A0 5C EF BC D8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D8BCEF4D70, 16 bytes long.
Data: <x\ï¼Ø > 78 5C EF BC D8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D8BCEF5090, 16 bytes long.
Data: <P\ï¼Ø > 50 5C EF BC D8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D8BCEF53B0, 16 bytes long.
Data: <(\ï¼Ø > 28 5C EF BC D8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D8BCEF5270, 16 bytes long.
Data: < \ï¼Ø > 00 5C EF BC D8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D8BCEF5590, 16 bytes long.
Data: <ðÐí¼Ø > F0 D0 ED BC D8 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D8BCEDD0F0, 40 bytes long.
Data: < Uï¼Ø 0oÇ¾Ø > 90 55 EF BC D8 01 00 00 30 6F C7 BE D8 01 00 00
{258} normal block at 0x000001D8BCEF5360, 16 bytes long.
Data: <à[ï¼Ø > E0 5B EF BC D8 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001D8BCEF52C0, 16 bytes long.
Data: <¸[ï¼Ø > B8 5B EF BC D8 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001D8BCEF08B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001D8BCEF5310, 16 bytes long.
Data: < [ï¼Ø > 90 5B EF BC D8 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001D8BCEF5B90, 992 bytes long.
Data: < Sï¼Ø ° ï¼Ø > 10 53 EF BC D8 01 00 00 B0 08 EF BC D8 01 00 00
{90} normal block at 0x000001D8BCEF0790, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001D8BCEED9A0, 16 bytes long.
Data: < Äí¼Ø > 20 C4 ED BC D8 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001D8BCEDC420, 40 bytes long.
Data: < Ùî¼Ø ï¼Ø > A0 D9 EE BC D8 01 00 00 90 07 EF BC D8 01 00 00
{67} normal block at 0x000001D8BCEECE60, 16 bytes long.
Data: < ê Â÷ > 80 EA A0 C2 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D8BCEED680, 16 bytes long.
Data: <@é Â÷ > 40 E9 A0 C2 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D8BCEED900, 16 bytes long.
Data: <øW Â÷ > F8 57 9D C2 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D8BCEEDBD0, 16 bytes long.
Data: <ØW Â÷ > D8 57 9D C2 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D8BCEED630, 16 bytes long.
Data: <P Â÷ > 50 04 9D C2 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D8BCEED180, 16 bytes long.
Data: <0 Â÷ > 30 04 9D C2 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D8BCEED590, 16 bytes long.
Data: <à Â÷ > E0 02 9D C2 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D8BCEED3B0, 16 bytes long.
Data: < Â÷ > 10 04 9D C2 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001D8BCEED540, 16 bytes long.
Data: <p Â÷ > 70 04 9D C2 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001D8BCEED4F0, 16 bytes long.
Data: < À›Â÷ > 18 C0 9B C2 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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