Task 38626765
| Name | cdk8_A24_A29_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND4117_0 |
| Workunit | 31576824 |
| Created | 24 Apr 2026, 9:45:07 UTC |
| Sent | 24 Apr 2026, 9:45:13 UTC |
| Report deadline | 29 Apr 2026, 9:45:13 UTC |
| Received | 24 Apr 2026, 13:58:14 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 602597 |
| Run time | 4 hours 10 min 59 sec |
| CPU time | 2 hours 7 min 16 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 40,006.30 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 946.43 MB |
| Peak swap size | 8.90 GB |
| Peak disk usage | 3.78 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>
02:46:09 (308016): wrapper (7.9.26016): starting
02:46:09 (308016): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A29_0.pdb
QB_A24_A29_0.xml
QB_A24_A29.inpcrd
QB_A24_A29_input.yaml
QB_A24_A29.pdb
QB_A24_A29.prmtop
QB_A24_A29_sys.xml
run.bat
run.sh
02:46:11 (308016): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:46:11 (308016): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
06:56:40 (308016): C:/Windows/system32/cmd.exe exited; CPU time 7636.078125
06:56:40 (308016): app exit status: 0x16
06:56:40 (308016): 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: 310252185 bytes.
Dumping objects ->
{3835198} normal block at 0x00000172CA1D1330, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835187} normal block at 0x00000172CA1D0A00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835176} normal block at 0x00000172CA1D16B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835165} normal block at 0x00000172CA1D1170, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835154} normal block at 0x00000172CA1D1640, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835123} normal block at 0x00000172CA27C030, 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) : {3835110} normal block at 0x00000172C856B560, 8 bytes long.
Data: < QÈr > 00 00 51 C8 72 01 00 00
{3833959} normal block at 0x00000172C856B4C0, 8 bytes long.
Data: <p 9Êr > 70 80 39 CA 72 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000172C855F7D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000172C855BFB0, 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 0x00000172C8572F40, 16 bytes long.
Data: <¨?WÈr > A8 3F 57 C8 72 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000172C8573800, 16 bytes long.
Data: < ?WÈr > 80 3F 57 C8 72 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000172C856DB90, 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 0x00000172C85730D0, 16 bytes long.
Data: <X?WÈr > 58 3F 57 C8 72 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000172C85737B0, 16 bytes long.
Data: <0?WÈr > 30 3F 57 C8 72 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000172C8573080, 16 bytes long.
Data: < ?WÈr > 08 3F 57 C8 72 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000172C8573300, 16 bytes long.
Data: <à>WÈr > E0 3E 57 C8 72 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000172C856EC70, 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 0x00000172C8572D60, 16 bytes long.
Data: <hßUÈr > 68 DF 55 C8 72 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000172C856D890, 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 0x00000172C8573670, 16 bytes long.
Data: <@ßUÈr > 40 DF 55 C8 72 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000172C8573940, 16 bytes long.
Data: < ßUÈr > 18 DF 55 C8 72 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000172C8573C10, 16 bytes long.
Data: <ðÞUÈr > F0 DE 55 C8 72 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000172C8572E50, 16 bytes long.
Data: <ÈÞUÈr > C8 DE 55 C8 72 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000172C8573990, 16 bytes long.
Data: < ÞUÈr > A0 DE 55 C8 72 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000172C8573AD0, 16 bytes long.
Data: <xÞUÈr > 78 DE 55 C8 72 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000172C856D9B0, 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 0x00000172C8573B70, 16 bytes long.
Data: <PÞUÈr > 50 DE 55 C8 72 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000172C855DE50, 320 bytes long.
Data: <p;WÈr °ÙVÈr > 70 3B 57 C8 72 01 00 00 B0 D9 56 C8 72 01 00 00
{275} normal block at 0x00000172C8573030, 16 bytes long.
Data: <À>WÈr > C0 3E 57 C8 72 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000172C8573760, 16 bytes long.
Data: < >WÈr > 98 3E 57 C8 72 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000172C856D2F0, 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 0x00000172C85736C0, 16 bytes long.
Data: <p>WÈr > 70 3E 57 C8 72 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000172C856CE70, 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 0x00000172C8573210, 16 bytes long.
Data: <¸=WÈr > B8 3D 57 C8 72 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000172C8573710, 16 bytes long.
Data: < =WÈr > 90 3D 57 C8 72 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000172C85732B0, 16 bytes long.
Data: <h=WÈr > 68 3D 57 C8 72 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000172C8573B20, 16 bytes long.
Data: <@=WÈr > 40 3D 57 C8 72 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000172C85734E0, 16 bytes long.
Data: < =WÈr > 18 3D 57 C8 72 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000172C8573BC0, 16 bytes long.
Data: <ð<WÈr > F0 3C 57 C8 72 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000172C8572FE0, 16 bytes long.
Data: <ÀíVÈr > C0 ED 56 C8 72 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000172C856EDC0, 40 bytes long.
Data: <à/WÈr 0À'Êr > E0 2F 57 C8 72 01 00 00 30 C0 27 CA 72 01 00 00
{261} normal block at 0x00000172C85738F0, 16 bytes long.
Data: <Ð<WÈr > D0 3C 57 C8 72 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000172C8572EF0, 16 bytes long.
Data: <¨<WÈr > A8 3C 57 C8 72 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000172C856D770, 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 0x00000172C8572E00, 16 bytes long.
Data: < <WÈr > 80 3C 57 C8 72 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000172C8573C80, 992 bytes long.
Data: < .WÈr p×VÈr > 00 2E 57 C8 72 01 00 00 70 D7 56 C8 72 01 00 00
{93} normal block at 0x00000172C856DAD0, 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 0x00000172C856B150, 16 bytes long.
Data: <@ñVÈr > 40 F1 56 C8 72 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000172C856F140, 40 bytes long.
Data: <P±VÈr ÐÚVÈr > 50 B1 56 C8 72 01 00 00 D0 DA 56 C8 72 01 00 00
{70} normal block at 0x00000172C856AF70, 16 bytes long.
Data: < êõ“÷ > 80 EA F5 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000172C856B1A0, 16 bytes long.
Data: <@éõ“÷ > 40 E9 F5 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000172C856B970, 16 bytes long.
Data: <øWò“÷ > F8 57 F2 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000172C856AD40, 16 bytes long.
Data: <ØWò“÷ > D8 57 F2 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000172C856B650, 16 bytes long.
Data: <P ò“÷ > 50 04 F2 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000172C856B920, 16 bytes long.
Data: <0 ò“÷ > 30 04 F2 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000172C856AF20, 16 bytes long.
Data: <à ò“÷ > E0 02 F2 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000172C856B600, 16 bytes long.
Data: < ò“÷ > 10 04 F2 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000172C856ADE0, 16 bytes long.
Data: <p ò“÷ > 70 04 F2 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000172C856B100, 16 bytes long.
Data: < Àð“÷ > 18 C0 F0 93 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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