Task 38624851
| Name | cdk8_A07_A15_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND3125_0 |
| Workunit | 31575191 |
| Created | 23 Apr 2026, 8:39:42 UTC |
| Sent | 23 Apr 2026, 8:39:49 UTC |
| Report deadline | 28 Apr 2026, 8:39:49 UTC |
| Received | 23 Apr 2026, 8:46:37 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 646098 |
| Run time | 5 min |
| CPU time | 3 min 25 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 21,610.26 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 815.61 MB |
| Peak swap size | 8.69 GB |
| Peak disk usage | 2.82 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>
02:40:53 (56612): wrapper (7.9.26016): starting
02:40:53 (56612): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A15_0.pdb
QB_A07_A15_0.xml
QB_A07_A15.inpcrd
QB_A07_A15_input.yaml
QB_A07_A15.pdb
QB_A07_A15.prmtop
QB_A07_A15_sys.xml
run.bat
run.sh
02:40:55 (56612): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:40:55 (56612): 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\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 'C:\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 "C:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\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 "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\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
02:44:53 (56612): C:/Windows/system32/cmd.exe exited; CPU time 205.843750
02:44:53 (56612): app exit status: 0x16
02:44:53 (56612): 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: 5333653 bytes.
Dumping objects ->
{3835481} normal block at 0x000001A3F2352F40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835470} normal block at 0x000001A3F2352FB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835459} normal block at 0x000001A3F23527D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835448} normal block at 0x000001A3F23533A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835437} normal block at 0x000001A3F2352AE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835406} normal block at 0x000001A3F22ABC40, 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) : {3835393} normal block at 0x000001A3F064DA60, 8 bytes long.
Data: < ¡ð£ > 00 00 A1 F0 A3 01 00 00
{3833959} normal block at 0x000001A3F064DCE0, 8 bytes long.
Data: <ÐÚcð£ > D0 DA 63 F0 A3 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001A3F0640C80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001A3F0641EA0, 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 0x000001A3F0656030, 16 bytes long.
Data: < geð£ > 88 67 65 F0 A3 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001A3F0655FE0, 16 bytes long.
Data: <`geð£ > 60 67 65 F0 A3 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A3F0651690, 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 0x000001A3F0656120, 16 bytes long.
Data: <8geð£ > 38 67 65 F0 A3 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A3F0655770, 16 bytes long.
Data: < geð£ > 10 67 65 F0 A3 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001A3F0655B80, 16 bytes long.
Data: <èfeð£ > E8 66 65 F0 A3 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A3F0655950, 16 bytes long.
Data: <Àfeð£ > C0 66 65 F0 A3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A3F06506A0, 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 0x000001A3F06555E0, 16 bytes long.
Data: <Hýcð£ > 48 FD 63 F0 A3 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A3F06514B0, 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 0x000001A3F0655B30, 16 bytes long.
Data: < ýcð£ > 20 FD 63 F0 A3 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A3F0655900, 16 bytes long.
Data: <øücð£ > F8 FC 63 F0 A3 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A3F06559F0, 16 bytes long.
Data: <Ðücð£ > D0 FC 63 F0 A3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A3F06558B0, 16 bytes long.
Data: <¨ücð£ > A8 FC 63 F0 A3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A3F0655590, 16 bytes long.
Data: < ücð£ > 80 FC 63 F0 A3 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A3F0655AE0, 16 bytes long.
Data: <Xücð£ > 58 FC 63 F0 A3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A3F0651450, 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 0x000001A3F0655F40, 16 bytes long.
Data: <0ücð£ > 30 FC 63 F0 A3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A3F063FC30, 320 bytes long.
Data: <@_eð£ P eð£ > 40 5F 65 F0 A3 01 00 00 50 14 65 F0 A3 01 00 00
{275} normal block at 0x000001A3F0655720, 16 bytes long.
Data: < feð£ > A0 66 65 F0 A3 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A3F0655D60, 16 bytes long.
Data: <xfeð£ > 78 66 65 F0 A3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A3F0650F10, 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 0x000001A3F0655860, 16 bytes long.
Data: <Pfeð£ > 50 66 65 F0 A3 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A3F06513F0, 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 0x000001A3F0655E50, 16 bytes long.
Data: < eeð£ > 98 65 65 F0 A3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A3F0655810, 16 bytes long.
Data: <peeð£ > 70 65 65 F0 A3 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A3F06556D0, 16 bytes long.
Data: <Heeð£ > 48 65 65 F0 A3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A3F0655A90, 16 bytes long.
Data: < eeð£ > 20 65 65 F0 A3 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A3F0656350, 16 bytes long.
Data: <ødeð£ > F8 64 65 F0 A3 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A3F0655EF0, 16 bytes long.
Data: <Ðdeð£ > D0 64 65 F0 A3 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A3F0655CC0, 16 bytes long.
Data: <@ eð£ > 40 09 65 F0 A3 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A3F0650940, 40 bytes long.
Data: <À\eð£ @¼*ò£ > C0 5C 65 F0 A3 01 00 00 40 BC 2A F2 A3 01 00 00
{261} normal block at 0x000001A3F0655C70, 16 bytes long.
Data: <°deð£ > B0 64 65 F0 A3 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001A3F06561C0, 16 bytes long.
Data: < deð£ > 88 64 65 F0 A3 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001A3F0650BB0, 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 0x000001A3F06554F0, 16 bytes long.
Data: <`deð£ > 60 64 65 F0 A3 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001A3F0656460, 992 bytes long.
Data: <ðTe𣠰 eð£ > F0 54 65 F0 A3 01 00 00 B0 0B 65 F0 A3 01 00 00
{93} normal block at 0x000001A3F0651570, 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 0x000001A3F064D5B0, 16 bytes long.
Data: < eð£ > 20 03 65 F0 A3 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001A3F0650320, 40 bytes long.
Data: <°Õdð£ p eð£ > B0 D5 64 F0 A3 01 00 00 70 15 65 F0 A3 01 00 00
{70} normal block at 0x000001A3F064D420, 16 bytes long.
Data: < êM ö > 80 EA 4D 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001A3F064DFB0, 16 bytes long.
Data: <@éM ö > 40 E9 4D 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A3F064D740, 16 bytes long.
Data: <øWJ ö > F8 57 4A 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A3F064D380, 16 bytes long.
Data: <ØWJ ö > D8 57 4A 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A3F064DD80, 16 bytes long.
Data: <P J ö > 50 04 4A 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A3F064D510, 16 bytes long.
Data: <0 J ö > 30 04 4A 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A3F064E0F0, 16 bytes long.
Data: <à J ö > E0 02 4A 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001A3F064DE70, 16 bytes long.
Data: < J ö > 10 04 4A 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001A3F064DBA0, 16 bytes long.
Data: <p J ö > 70 04 4A 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001A3F064DF10, 16 bytes long.
Data: < ÀH ö > 18 C0 48 90 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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