Task 38637113
| Name | tnks2_A02_A18_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND6994_0 |
| Workunit | 31585188 |
| Created | 29 Apr 2026, 14:18:45 UTC |
| Sent | 29 Apr 2026, 14:19:49 UTC |
| Report deadline | 4 May 2026, 14:19:49 UTC |
| Received | 29 Apr 2026, 14:25:04 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 618567 |
| Run time | 3 min 8 sec |
| CPU time | 1 min 1 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 8,192.18 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 437.87 MB |
| Peak swap size | 4.98 GB |
| Peak disk usage | 4.10 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>
06:54:01 (15108): wrapper (7.9.26016): starting
06:54:01 (15108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A18_0.pdb
QB_A02_A18_0.xml
QB_A02_A18.inpcrd
QB_A02_A18_input.yaml
Library/usr/bin/tar: QB_A02_A18_input.yaml: time stamp 2026-04-29 07:17:16 is 1394.3781474 s in the future
QB_A02_A18.pdb
QB_A02_A18.prmtop
QB_A02_A18_sys.xml
run.bat
Library/usr/bin/tar: run.bat: time stamp 2026-04-29 07:17:16 is 1393.9854598 s in the future
run.sh
Library/usr/bin/tar: run.sh: time stamp 2026-04-29 07:17:16 is 1393.9841563 s in the future
06:54:02 (15108): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:54:02 (15108): 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\3\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\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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
06:55:29 (15108): C:/Windows/system32/cmd.exe exited; CPU time 61.546875
06:55:29 (15108): app exit status: 0x16
06:55:29 (15108): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 1274957 bytes.
Dumping objects ->
{3835230} normal block at 0x000001B89B515F70, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835219} normal block at 0x000001B89B515E20, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835208} normal block at 0x000001B89B515F00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835197} normal block at 0x000001B89B5163D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835186} normal block at 0x000001B89B516590, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835155} normal block at 0x000001B89CFDBB10, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835144} normal block at 0x000001B89B51B140, 140 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) : {3835141} normal block at 0x000001B89B4E7930, 8 bytes long.
Data: < K›¸ > 00 00 4B 9B B8 01 00 00
{3834538} normal block at 0x000001B89B51AFA0, 140 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 0x000001B89B4E7DE0, 8 bytes long.
Data: < ” ¸ > 80 94 03 9D B8 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001B89B4F1320, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B89B4D6130, 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 0x000001B89B4F2EF0, 16 bytes long.
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{291} normal block at 0x000001B89B4F2EA0, 16 bytes long.
Data: <05O›¸ > 30 35 4F 9B B8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B89B4EC110, 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 0x000001B89B4F2AE0, 16 bytes long.
Data: < 5O›¸ > 08 35 4F 9B B8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B89B4F28B0, 16 bytes long.
Data: <à4O›¸ > E0 34 4F 9B B8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B89B4F2720, 16 bytes long.
Data: <¸4O›¸ > B8 34 4F 9B B8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B89B4F30D0, 16 bytes long.
Data: < 4O›¸ > 90 34 4F 9B B8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B89B4EDFF0, 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 0x000001B89B4F2310, 16 bytes long.
Data: <øÈM›¸ > F8 C8 4D 9B B8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B89B4EBF90, 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 0x000001B89B4F2E00, 16 bytes long.
Data: <ÐÈM›¸ > D0 C8 4D 9B B8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B89B4F2DB0, 16 bytes long.
Data: <¨ÈM›¸ > A8 C8 4D 9B B8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B89B4F3080, 16 bytes long.
Data: < ÈM›¸ > 80 C8 4D 9B B8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B89B4F2A90, 16 bytes long.
Data: <XÈM›¸ > 58 C8 4D 9B B8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B89B4F27C0, 16 bytes long.
Data: <0ÈM›¸ > 30 C8 4D 9B B8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B89B4F2BD0, 16 bytes long.
Data: < ÈM›¸ > 08 C8 4D 9B B8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B89B4EBF30, 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 0x000001B89B4F2C20, 16 bytes long.
Data: <àÇM›¸ > E0 C7 4D 9B B8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B89B4DC7E0, 320 bytes long.
Data: < ,O›¸ 0¿N›¸ > 20 2C 4F 9B B8 01 00 00 30 BF 4E 9B B8 01 00 00
{272} normal block at 0x000001B89B4F2270, 16 bytes long.
Data: <p4O›¸ > 70 34 4F 9B B8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B89B4F2B80, 16 bytes long.
Data: <H4O›¸ > 48 34 4F 9B B8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B89B4EC3B0, 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 0x000001B89B4F2FE0, 16 bytes long.
Data: < 4O›¸ > 20 34 4F 9B B8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B89B4ECCB0, 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 0x000001B89B4F2B30, 16 bytes long.
Data: <h3O›¸ > 68 33 4F 9B B8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B89B4F2680, 16 bytes long.
Data: <@3O›¸ > 40 33 4F 9B B8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B89B4F2900, 16 bytes long.
Data: < 3O›¸ > 18 33 4F 9B B8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B89B4F2F90, 16 bytes long.
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{263} normal block at 0x000001B89B4F3030, 16 bytes long.
Data: <È2O›¸ > C8 32 4F 9B B8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B89B4F3170, 16 bytes long.
Data: < 2O›¸ > A0 32 4F 9B B8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B89B4F29F0, 16 bytes long.
Data: < ÞN›¸ > A0 DE 4E 9B B8 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B89B4EDEA0, 40 bytes long.
Data: <ð)O›¸ »ýœ¸ > F0 29 4F 9B B8 01 00 00 10 BB FD 9C B8 01 00 00
{258} normal block at 0x000001B89B4F2A40, 16 bytes long.
Data: < 2O›¸ > 80 32 4F 9B B8 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B89B4F24F0, 16 bytes long.
Data: <X2O›¸ > 58 32 4F 9B B8 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001B89B4EC830, 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 0x000001B89B4F2CC0, 16 bytes long.
Data: <02O›¸ > 30 32 4F 9B B8 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001B89B4F3230, 992 bytes long.
Data: <À,O›¸ 0ÈN›¸ > C0 2C 4F 9B B8 01 00 00 30 C8 4E 9B B8 01 00 00
{90} normal block at 0x000001B89B4EC590, 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 0x000001B89B4E71B0, 16 bytes long.
Data: < ßN›¸ > 80 DF 4E 9B B8 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001B89B4EDF80, 40 bytes long.
Data: <°qN›¸ ÅN›¸ > B0 71 4E 9B B8 01 00 00 90 C5 4E 9B B8 01 00 00
{67} normal block at 0x000001B89B4E7890, 16 bytes long.
Data: < ê Cö > 80 EA 00 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B89B4E7D90, 16 bytes long.
Data: <@é Cö > 40 E9 00 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B89B4E7D40, 16 bytes long.
Data: <øWýBö > F8 57 FD 42 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B89B4E7CF0, 16 bytes long.
Data: <ØWýBö > D8 57 FD 42 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B89B4E7520, 16 bytes long.
Data: <P ýBö > 50 04 FD 42 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B89B4E7340, 16 bytes long.
Data: <0 ýBö > 30 04 FD 42 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B89B4E8010, 16 bytes long.
Data: <à ýBö > E0 02 FD 42 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B89B4E7840, 16 bytes long.
Data: < ýBö > 10 04 FD 42 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B89B4E7B60, 16 bytes long.
Data: <p ýBö > 70 04 FD 42 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001B89B4E7660, 16 bytes long.
Data: < ÀûBö > 18 C0 FB 42 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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