Task 38640939
| Name | tnks2_A02_A26_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND2513_6 |
| Workunit | 31585199 |
| Created | 2 May 2026, 2:00:31 UTC |
| Sent | 2 May 2026, 2:00:43 UTC |
| Report deadline | 7 May 2026, 2:00:43 UTC |
| Received | 2 May 2026, 2:03:42 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 638290 |
| Run time | 1 min 35 sec |
| CPU time | 29 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 52,231.72 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 503.96 MB |
| Peak swap size | 12.73 GB |
| Peak disk usage | 1.52 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
22:01:48 (19488): wrapper (7.9.26016): starting
22:01:48 (19488): 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
22:01:49 (19488): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:01:49 (19488): 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\32\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\32\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\32\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\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\32\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\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
22:02:30 (19488): C:/Windows/system32/cmd.exe exited; CPU time 29.234375
22:02:30 (19488): app exit status: 0x16
22:02:30 (19488): 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: 978779 bytes.
Dumping objects ->
{3835272} normal block at 0x00000180FE09D0E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835261} normal block at 0x00000180FC2D49A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835250} normal block at 0x00000180FC2D4930, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835239} normal block at 0x00000180FC2D4C40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835228} normal block at 0x00000180FC2D4770, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835197} normal block at 0x00000180FE0E5FC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835186} normal block at 0x00000180FC32B400, 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) : {3835183} normal block at 0x00000180FC2CF860, 8 bytes long.
Data: < ‘ü > 00 00 91 FC 80 01 00 00
{3834563} normal block at 0x00000180FC32AD80, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x00000180FC2CFD10, 8 bytes long.
Data: < B þ > 80 42 14 FE 80 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000180FC2C5DC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000180FC2C7210, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x00000180FC2D5DB0, 16 bytes long.
Data: < g-ü > 88 67 2D FC 80 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000180FC2D6030, 16 bytes long.
Data: <`g-ü > 60 67 2D FC 80 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000180FC2D1110, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x00000180FC2D5680, 16 bytes long.
Data: <8g-ü > 38 67 2D FC 80 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000180FC2D6260, 16 bytes long.
Data: < g-ü > 10 67 2D FC 80 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000180FC2D6170, 16 bytes long.
Data: <èf-ü > E8 66 2D FC 80 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000180FC2D5EA0, 16 bytes long.
Data: <Àf-ü > C0 66 2D FC 80 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000180FC2D4850, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x00000180FC2D54A0, 16 bytes long.
Data: <(¶+ü > 28 B6 2B FC 80 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000180FC2D0930, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x00000180FC2D5900, 16 bytes long.
Data: < ¶+ü > 00 B6 2B FC 80 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000180FC2D5C20, 16 bytes long.
Data: <ص+ü > D8 B5 2B FC 80 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000180FC2D5E50, 16 bytes long.
Data: <°µ+ü > B0 B5 2B FC 80 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000180FC2D5770, 16 bytes long.
Data: < µ+ü > 88 B5 2B FC 80 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000180FC2D5F90, 16 bytes long.
Data: <`µ+ü > 60 B5 2B FC 80 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000180FC2D5C70, 16 bytes long.
Data: <8µ+ü > 38 B5 2B FC 80 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000180FC2D1230, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x00000180FC2D5860, 16 bytes long.
Data: < µ+ü > 10 B5 2B FC 80 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000180FC2BB510, 320 bytes long.
Data: <`X-ü 0 -ü > 60 58 2D FC 80 01 00 00 30 12 2D FC 80 01 00 00
{274} normal block at 0x00000180FC2D55E0, 16 bytes long.
Data: < f-ü > A0 66 2D FC 80 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000180FC2D5590, 16 bytes long.
Data: <xf-ü > 78 66 2D FC 80 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000180FC2D0A50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x00000180FC2D5A90, 16 bytes long.
Data: <Pf-ü > 50 66 2D FC 80 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000180FC2D1470, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x00000180FC2D5720, 16 bytes long.
Data: < e-ü > 98 65 2D FC 80 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000180FC2D56D0, 16 bytes long.
Data: <pe-ü > 70 65 2D FC 80 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000180FC2D63F0, 16 bytes long.
Data: <He-ü > 48 65 2D FC 80 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000180FC2D6120, 16 bytes long.
Data: < e-ü > 20 65 2D FC 80 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000180FC2D5F40, 16 bytes long.
Data: <ød-ü > F8 64 2D FC 80 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000180FC2D6210, 16 bytes long.
Data: <Ðd-ü > D0 64 2D FC 80 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000180FC2D5B80, 16 bytes long.
Data: < J-ü > 80 4A 2D FC 80 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000180FC2D4A80, 40 bytes long.
Data: < [-ü À_ þ > 80 5B 2D FC 80 01 00 00 C0 5F 0E FE 80 01 00 00
{260} normal block at 0x00000180FC2D57C0, 16 bytes long.
Data: <°d-ü > B0 64 2D FC 80 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000180FC2D5EF0, 16 bytes long.
Data: < d-ü > 88 64 2D FC 80 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000180FC2D11D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x00000180FC2D63A0, 16 bytes long.
Data: <`d-ü > 60 64 2D FC 80 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000180FC2D6460, 992 bytes long.
Data: < c-ü Ð -ü > A0 63 2D FC 80 01 00 00 D0 11 2D FC 80 01 00 00
{92} normal block at 0x00000180FC2D0870, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x00000180FC2CF9F0, 16 bytes long.
Data: < õ,ü > A0 F5 2C FC 80 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000180FC2CF5A0, 40 bytes long.
Data: <ðù,ü p -ü > F0 F9 2C FC 80 01 00 00 70 08 2D FC 80 01 00 00
{69} normal block at 0x00000180FC2CFC70, 16 bytes long.
Data: < êÝ ÷ > 80 EA DD 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000180FC2CFF90, 16 bytes long.
Data: <@éÝ ÷ > 40 E9 DD 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000180FC2D01C0, 16 bytes long.
Data: <øWÚ ÷ > F8 57 DA 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000180FC2D0530, 16 bytes long.
Data: <ØWÚ ÷ > D8 57 DA 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000180FC2D0170, 16 bytes long.
Data: <P Ú ÷ > 50 04 DA 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000180FC2CFC20, 16 bytes long.
Data: <0 Ú ÷ > 30 04 DA 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000180FC2CFBD0, 16 bytes long.
Data: <à Ú ÷ > E0 02 DA 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000180FC2D0210, 16 bytes long.
Data: < Ú ÷ > 10 04 DA 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000180FC2CFB80, 16 bytes long.
Data: <p Ú ÷ > 70 04 DA 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000180FC2D0120, 16 bytes long.
Data: < ÀØ ÷ > 18 C0 D8 17 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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