Task 38644982
| Name | shp2_A21_A16_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND9708_1 |
| Workunit | 31590144 |
| Created | 11 May 2026, 6:21:06 UTC |
| Sent | 11 May 2026, 6:21:11 UTC |
| Report deadline | 16 May 2026, 6:21:11 UTC |
| Received | 13 May 2026, 10:04:18 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 400693 |
| Run time | 6 hours 23 min 17 sec |
| CPU time | 6 hours 10 min 5 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,172.22 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 818.78 MB |
| Peak swap size | 3.96 GB |
| Peak disk usage | 3.95 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
05:45:10 (5564): wrapper (7.9.26016): starting
05:45:10 (5564): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A16_0.pdb
QB_A21_A16_0.xml
QB_A21_A16.inpcrd
QB_A21_A16_input.yaml
QB_A21_A16.pdb
QB_A21_A16.prmtop
QB_A21_A16_sys.xml
run.bat
run.sh
05:45:19 (5564): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:45:19 (5564): 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\8\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\8\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\8\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\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\8\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\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
12:03:58 (5564): C:/Windows/system32/cmd.exe exited; CPU time 22205.531250
12:03:58 (5564): app exit status: 0x16
12:03:58 (5564): called boinc_finish(195)
0 bytes in 0 Free Blocks.
546 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: 251551559 bytes.
Dumping objects ->
{3835132} normal block at 0x00000134F89E8B10, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835121} normal block at 0x00000134F89E81E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835110} normal block at 0x00000134F89E7FB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835099} normal block at 0x00000134F89E82C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835088} normal block at 0x00000134F89E83A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835057} normal block at 0x00000134FA616600, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835046} normal block at 0x00000134F8A10DF0, 145 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) : {3835043} normal block at 0x00000134F89B6B80, 8 bytes long.
Data: < —ø4 > 00 00 97 F8 34 01 00 00
{3834495} normal block at 0x00000134F8A11540, 145 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x00000134F89B73A0, 8 bytes long.
Data: < Jjú4 > 80 4A 6A FA 34 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000134F89C5DA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000134F89A5F50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x00000134F89C4920, 16 bytes long.
Data: <h[Ͽ4 > 68 5B 9C F8 34 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000134F89C5780, 16 bytes long.
Data: <@[Ͽ4 > 40 5B 9C F8 34 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000134F89BB820, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x00000134F89C5730, 16 bytes long.
Data: < [Ͽ4 > 18 5B 9C F8 34 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000134F89C4D80, 16 bytes long.
Data: <ðZœø4 > F0 5A 9C F8 34 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000134F89C4C40, 16 bytes long.
Data: <ÈZœø4 > C8 5A 9C F8 34 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000134F89C5640, 16 bytes long.
Data: < Zœø4 > A0 5A 9C F8 34 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000134F89BD580, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x00000134F89C49C0, 16 bytes long.
Data: <H´šø4 > 48 B4 9A F8 34 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000134F89BC360, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x00000134F89C53C0, 16 bytes long.
Data: < ´šø4 > 20 B4 9A F8 34 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000134F89C5370, 16 bytes long.
Data: <ø³šø4 > F8 B3 9A F8 34 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000134F89C5230, 16 bytes long.
Data: <гšø4 > D0 B3 9A F8 34 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000134F89C57D0, 16 bytes long.
Data: <¨³šø4 > A8 B3 9A F8 34 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000134F89C51E0, 16 bytes long.
Data: < ³šø4 > 80 B3 9A F8 34 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000134F89C5140, 16 bytes long.
Data: <X³šø4 > 58 B3 9A F8 34 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000134F89BB7C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x00000134F89C55F0, 16 bytes long.
Data: <0³šø4 > 30 B3 9A F8 34 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000134F89AB330, 320 bytes long.
Data: <ðUœø4 À·›ø4 > F0 55 9C F8 34 01 00 00 C0 B7 9B F8 34 01 00 00
{273} normal block at 0x00000134F89C5550, 16 bytes long.
Data: < ZϿ4 > 80 5A 9C F8 34 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000134F89C5690, 16 bytes long.
Data: <XZϿ4 > 58 5A 9C F8 34 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000134F89BBDC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x00000134F89C4A60, 16 bytes long.
Data: <0ZϿ4 > 30 5A 9C F8 34 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000134F89BC300, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x00000134F89C48D0, 16 bytes long.
Data: <xYϿ4 > 78 59 9C F8 34 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000134F89C5320, 16 bytes long.
Data: <PYϿ4 > 50 59 9C F8 34 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000134F89C50F0, 16 bytes long.
Data: <(YϿ4 > 28 59 9C F8 34 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000134F89C4970, 16 bytes long.
Data: < YϿ4 > 00 59 9C F8 34 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000134F89C5000, 16 bytes long.
Data: <ØXœø4 > D8 58 9C F8 34 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000134F89C4F60, 16 bytes long.
Data: <°Xœø4 > B0 58 9C F8 34 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000134F89C4E20, 16 bytes long.
Data: < Ü›ø4 > 10 DC 9B F8 34 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000134F89BDC10, 40 bytes long.
Data: < Nœø4 faú4 > 20 4E 9C F8 34 01 00 00 00 66 61 FA 34 01 00 00
{259} normal block at 0x00000134F89C52D0, 16 bytes long.
Data: < XϿ4 > 90 58 9C F8 34 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000134F89C4D30, 16 bytes long.
Data: <hXϿ4 > 68 58 9C F8 34 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000134F89BBD60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x00000134F89C5190, 16 bytes long.
Data: <@XϿ4 > 40 58 9C F8 34 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000134F89C5840, 992 bytes long.
Data: < Qœø4 `½›ø4 > 90 51 9C F8 34 01 00 00 60 BD 9B F8 34 01 00 00
{91} normal block at 0x00000134F89BC5A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x00000134F89B6AE0, 16 bytes long.
Data: < Ü›ø4 > 80 DC 9B F8 34 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x00000134F89BDC80, 40 bytes long.
Data: <àj›ø4  Å›ø4 > E0 6A 9B F8 34 01 00 00 A0 C5 9B F8 34 01 00 00
{68} normal block at 0x00000134F89B70D0, 16 bytes long.
Data: < êü‡÷ > 80 EA FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000134F89B7800, 16 bytes long.
Data: <@éü‡÷ > 40 E9 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000134F89B6C20, 16 bytes long.
Data: <øWù‡÷ > F8 57 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000134F89B77B0, 16 bytes long.
Data: <ØWù‡÷ > D8 57 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000134F89B6A90, 16 bytes long.
Data: <P ù‡÷ > 50 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000134F89B6A40, 16 bytes long.
Data: <0 ù‡÷ > 30 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000134F89B6D60, 16 bytes long.
Data: <à ù‡÷ > E0 02 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000134F89B6E50, 16 bytes long.
Data: < ù‡÷ > 10 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000134F89B6E00, 16 bytes long.
Data: <p ù‡÷ > 70 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000134F89B7760, 16 bytes long.
Data: < À÷‡÷ > 18 C0 F7 87 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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