Task 38644521
| Name | shp2_A21_A07_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8743_9 |
| Workunit | 31589731 |
| Created | 8 May 2026, 20:25:14 UTC |
| Sent | 8 May 2026, 20:25:18 UTC |
| Report deadline | 13 May 2026, 20:25:18 UTC |
| Received | 8 May 2026, 20:32:26 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651945 |
| Run time | 5 min 22 sec |
| CPU time | 3 min 24 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 16,351.04 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 733.19 MB |
| Peak swap size | 8.52 GB |
| Peak disk usage | 3.71 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:27:09 (10912): wrapper (7.9.26016): starting
16:27:09 (10912): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A07_0.pdb
QB_A21_A07_0.xml
QB_A21_A07.inpcrd
QB_A21_A07_input.yaml
QB_A21_A07.pdb
QB_A21_A07.prmtop
QB_A21_A07_sys.xml
run.bat
run.sh
16:27:13 (10912): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:27:13 (10912): 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\16\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\16\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\16\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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\16\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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
16:30:50 (10912): C:/Windows/system32/cmd.exe exited; CPU time 204.484375
16:30:50 (10912): app exit status: 0x16
16:30:50 (10912): called boinc_finish(195)
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: 4124681 bytes.
Dumping objects ->
{3835260} normal block at 0x000001CDA83A47F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835249} normal block at 0x000001CDA83A4780, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835238} normal block at 0x000001CDA83A46A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835227} normal block at 0x000001CDA83A4630, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835216} normal block at 0x000001CDA83A4550, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835185} normal block at 0x000001CDAA139980, 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) : {3835172} normal block at 0x000001CDA839EAF0, 8 bytes long.
Data: < 5¨Í > 00 00 35 A8 CD 01 00 00
{3833957} normal block at 0x000001CDA839EF50, 8 bytes long.
Data: < I ªÍ > A0 49 0E AA CD 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001CDA83A0FC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001CDA838F150, 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 0x000001CDA83A5EB0, 16 bytes long.
Data: <Øc:¨Í > D8 63 3A A8 CD 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CDA83A57D0, 16 bytes long.
Data: <°c:¨Í > B0 63 3A A8 CD 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CDA839F6D0, 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 0x000001CDA83A5FF0, 16 bytes long.
Data: < c:¨Í > 88 63 3A A8 CD 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CDA83A5E60, 16 bytes long.
Data: <`c:¨Í > 60 63 3A A8 CD 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CDA83A5500, 16 bytes long.
Data: <8c:¨Í > 38 63 3A A8 CD 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CDA83A5FA0, 16 bytes long.
Data: < c:¨Í > 10 63 3A A8 CD 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CDA83A4BE0, 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 0x000001CDA83A5AF0, 16 bytes long.
Data: <8´8¨Í > 38 B4 38 A8 CD 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CDA839F670, 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 0x000001CDA83A5230, 16 bytes long.
Data: < ´8¨Í > 10 B4 38 A8 CD 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CDA83A5730, 16 bytes long.
Data: <è³8¨Í > E8 B3 38 A8 CD 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CDA83A53C0, 16 bytes long.
Data: <À³8¨Í > C0 B3 38 A8 CD 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CDA83A56E0, 16 bytes long.
Data: < ³8¨Í > 98 B3 38 A8 CD 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CDA83A55F0, 16 bytes long.
Data: <p³8¨Í > 70 B3 38 A8 CD 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CDA83A5D20, 16 bytes long.
Data: <H³8¨Í > 48 B3 38 A8 CD 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CDA839F730, 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 0x000001CDA83A5E10, 16 bytes long.
Data: < ³8¨Í > 20 B3 38 A8 CD 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CDA838B320, 320 bytes long.
Data: < ^:¨Í 0÷9¨Í > 10 5E 3A A8 CD 01 00 00 30 F7 39 A8 CD 01 00 00
{274} normal block at 0x000001CDA83A59B0, 16 bytes long.
Data: <ðb:¨Í > F0 62 3A A8 CD 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CDA83A5AA0, 16 bytes long.
Data: <Èb:¨Í > C8 62 3A A8 CD 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CDA839F5B0, 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 0x000001CDA83A5320, 16 bytes long.
Data: < b:¨Í > A0 62 3A A8 CD 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CDA839FD30, 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 0x000001CDA83A5960, 16 bytes long.
Data: <èa:¨Í > E8 61 3A A8 CD 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CDA83A5780, 16 bytes long.
Data: <Àa:¨Í > C0 61 3A A8 CD 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CDA83A5460, 16 bytes long.
Data: < a:¨Í > 98 61 3A A8 CD 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CDA83A51E0, 16 bytes long.
Data: <pa:¨Í > 70 61 3A A8 CD 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CDA83A52D0, 16 bytes long.
Data: <Ha:¨Í > 48 61 3A A8 CD 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CDA83A5D70, 16 bytes long.
Data: < a:¨Í > 20 61 3A A8 CD 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CDA83A54B0, 16 bytes long.
Data: <`H:¨Í > 60 48 3A A8 CD 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CDA83A4860, 40 bytes long.
Data: <°T:¨Í ªÍ > B0 54 3A A8 CD 01 00 00 80 99 13 AA CD 01 00 00
{260} normal block at 0x000001CDA83A5DC0, 16 bytes long.
Data: < a:¨Í > 00 61 3A A8 CD 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CDA83A6040, 16 bytes long.
Data: <Ø`:¨Í > D8 60 3A A8 CD 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001CDA839F850, 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 0x000001CDA83A5910, 16 bytes long.
Data: <°`:¨Í > B0 60 3A A8 CD 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001CDA83A60B0, 992 bytes long.
Data: < Y:¨Í Pø9¨Í > 10 59 3A A8 CD 01 00 00 50 F8 39 A8 CD 01 00 00
{92} normal block at 0x000001CDA839FBB0, 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 0x000001CDA839ECD0, 16 bytes long.
Data: < ý8¨Í > 20 FD 38 A8 CD 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001CDA838FD20, 40 bytes long.
Data: <Ðì9¨Í °û9¨Í > D0 EC 39 A8 CD 01 00 00 B0 FB 39 A8 CD 01 00 00
{69} normal block at 0x000001CDA839EBE0, 16 bytes long.
Data: < ê Uö > 80 EA 03 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CDA839EDC0, 16 bytes long.
Data: <@é Uö > 40 E9 03 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CDA839F360, 16 bytes long.
Data: <øW Uö > F8 57 00 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CDA839ED20, 16 bytes long.
Data: <ØW Uö > D8 57 00 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CDA839EAA0, 16 bytes long.
Data: <P Uö > 50 04 00 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CDA839EA00, 16 bytes long.
Data: <0 Uö > 30 04 00 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CDA839E9B0, 16 bytes long.
Data: <à Uö > E0 02 00 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CDA839E8C0, 16 bytes long.
Data: < Uö > 10 04 00 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CDA839E5F0, 16 bytes long.
Data: <p Uö > 70 04 00 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001CDA839F040, 16 bytes long.
Data: < ÀþTö > 18 C0 FE 54 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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