Task 38643626
| Name | shp2_A14_A09_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3982_4 |
| Workunit | 31589665 |
| Created | 7 May 2026, 16:32:57 UTC |
| Sent | 7 May 2026, 16:33:03 UTC |
| Report deadline | 12 May 2026, 16:33:03 UTC |
| Received | 7 May 2026, 17:29:43 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 626715 |
| Run time | 44 min 12 sec |
| CPU time | 42 min 16 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 8,882.52 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 699.06 MB |
| Peak swap size | 5.34 GB |
| Peak disk usage | 2.81 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>
11:45:10 (53328): wrapper (7.9.26016): starting
11:45:10 (53328): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
run.bat
run.sh
11:45:16 (53328): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:45:16 (53328): 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 'D:\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 'D:\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 "D:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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 "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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
12:28:00 (53328): C:/Windows/system32/cmd.exe exited; CPU time 2536.078125
12:28:00 (53328): app exit status: 0x16
12:28:00 (53328): 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: 47529457 bytes.
Dumping objects ->
{3835205} normal block at 0x000001D7F1E54F70, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835194} normal block at 0x000001D7F1E55520, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835183} normal block at 0x000001D7F1E552F0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835172} normal block at 0x000001D7F1E54F00, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835161} normal block at 0x000001D7F1E55280, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835130} normal block at 0x000001D7F3A9CD30, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835117} normal block at 0x000001D7F1E4DE20, 8 bytes long.
Data: < #ò× > 00 00 23 F2 D7 01 00 00
{3833959} normal block at 0x000001D7F1E4DD30, 8 bytes long.
Data: < X¯ó× > 80 58 AF F3 D7 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D7F1E41930, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001D7F1E42120, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001D7F1E55D70, 16 bytes long.
Data: < måñ× > 88 6D E5 F1 D7 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D7F1E56360, 16 bytes long.
Data: <`måñ× > 60 6D E5 F1 D7 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D7F1E500C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001D7F1E560E0, 16 bytes long.
Data: <8måñ× > 38 6D E5 F1 D7 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D7F1E561D0, 16 bytes long.
Data: < måñ× > 10 6D E5 F1 D7 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D7F1E56180, 16 bytes long.
Data: <èlåñ× > E8 6C E5 F1 D7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D7F1E55D20, 16 bytes long.
Data: <Àlåñ× > C0 6C E5 F1 D7 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D7F1E55590, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001D7F1E55EB0, 16 bytes long.
Data: <Hõãñ× > 48 F5 E3 F1 D7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D7F1E50600, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001D7F1E55FF0, 16 bytes long.
Data: < õãñ× > 20 F5 E3 F1 D7 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D7F1E55C30, 16 bytes long.
Data: <øôãñ× > F8 F4 E3 F1 D7 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D7F1E56400, 16 bytes long.
Data: <Ðôãñ× > D0 F4 E3 F1 D7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D7F1E55BE0, 16 bytes long.
Data: <¨ôãñ× > A8 F4 E3 F1 D7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D7F1E55B90, 16 bytes long.
Data: < ôãñ× > 80 F4 E3 F1 D7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D7F1E56090, 16 bytes long.
Data: <Xôãñ× > 58 F4 E3 F1 D7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D7F1E4FE20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001D7F1E56270, 16 bytes long.
Data: <0ôãñ× > 30 F4 E3 F1 D7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D7F1E3F430, 320 bytes long.
Data: <pbåñ× þäñ× > 70 62 E5 F1 D7 01 00 00 20 FE E4 F1 D7 01 00 00
{275} normal block at 0x000001D7F1E56130, 16 bytes long.
Data: < låñ× > A0 6C E5 F1 D7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D7F1E564A0, 16 bytes long.
Data: <xlåñ× > 78 6C E5 F1 D7 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D7F1E4FDC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001D7F1E55B40, 16 bytes long.
Data: <Plåñ× > 50 6C E5 F1 D7 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D7F1E50480, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001D7F1E56950, 16 bytes long.
Data: < kåñ× > 98 6B E5 F1 D7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D7F1E55AF0, 16 bytes long.
Data: <pkåñ× > 70 6B E5 F1 D7 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D7F1E566D0, 16 bytes long.
Data: <Hkåñ× > 48 6B E5 F1 D7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D7F1E55E10, 16 bytes long.
Data: < kåñ× > 20 6B E5 F1 D7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D7F1E55FA0, 16 bytes long.
Data: <øjåñ× > F8 6A E5 F1 D7 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D7F1E55F50, 16 bytes long.
Data: <Ðjåñ× > D0 6A E5 F1 D7 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D7F1E55F00, 16 bytes long.
Data: <`Såñ× > 60 53 E5 F1 D7 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D7F1E55360, 40 bytes long.
Data: < _åñ× 0Í©ó× > 00 5F E5 F1 D7 01 00 00 30 CD A9 F3 D7 01 00 00
{261} normal block at 0x000001D7F1E568B0, 16 bytes long.
Data: <°jåñ× > B0 6A E5 F1 D7 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D7F1E569F0, 16 bytes long.
Data: < jåñ× > 88 6A E5 F1 D7 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D7F1E50420, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001D7F1E55CD0, 16 bytes long.
Data: <`jåñ× > 60 6A E5 F1 D7 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001D7F1E56A60, 992 bytes long.
Data: <Ð\åñ× åñ× > D0 5C E5 F1 D7 01 00 00 20 04 E5 F1 D7 01 00 00
{93} normal block at 0x000001D7F1E4FB80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001D7F1E4DAB0, 16 bytes long.
Data: <Àðãñ× > C0 F0 E3 F1 D7 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001D7F1E3F0C0, 40 bytes long.
Data: <°Úäñ× ûäñ× > B0 DA E4 F1 D7 01 00 00 80 FB E4 F1 D7 01 00 00
{70} normal block at 0x000001D7F1E4DC40, 16 bytes long.
Data: < ê M÷ > 80 EA 14 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D7F1E4D470, 16 bytes long.
Data: <@é M÷ > 40 E9 14 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D7F1E4DA10, 16 bytes long.
Data: <øW M÷ > F8 57 11 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D7F1E4D790, 16 bytes long.
Data: <ØW M÷ > D8 57 11 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D7F1E4D8D0, 16 bytes long.
Data: <P M÷ > 50 04 11 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D7F1E4D970, 16 bytes long.
Data: <0 M÷ > 30 04 11 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D7F1E4D740, 16 bytes long.
Data: <à M÷ > E0 02 11 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D7F1E4E0F0, 16 bytes long.
Data: < M÷ > 10 04 11 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D7F1E4D510, 16 bytes long.
Data: <p M÷ > 70 04 11 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D7F1E4E190, 16 bytes long.
Data: < À M÷ > 18 C0 0F 4D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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