Task 38644544
| Name | shp2_A26_A23_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3792_5 |
| Workunit | 31589772 |
| Created | 8 May 2026, 21:26:16 UTC |
| Sent | 8 May 2026, 21:26:23 UTC |
| Report deadline | 13 May 2026, 21:26:23 UTC |
| Received | 9 May 2026, 0:09:37 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 638123 |
| Run time | 2 hours 41 min 11 sec |
| CPU time | 2 hours 37 min 55 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,621.77 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1.04 GB |
| Peak swap size | 10.39 GB |
| Peak disk usage | 3.10 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>
17:28:02 (32392): wrapper (7.9.26016): starting
17:28:02 (32392): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A23_0.pdb
QB_A26_A23_0.xml
QB_A26_A23.inpcrd
QB_A26_A23_input.yaml
QB_A26_A23.pdb
QB_A26_A23.prmtop
QB_A26_A23_sys.xml
run.bat
run.sh
17:28:03 (32392): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:28:03 (32392): 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\3\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\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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
20:07:41 (32392): C:/Windows/system32/cmd.exe exited; CPU time 9475.750000
20:07:41 (32392): app exit status: 0x16
20:07:41 (32392): 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: 223666731 bytes.
Dumping objects ->
{3835490} normal block at 0x000001CD0C8C3F50, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835479} normal block at 0x000001CD0C8C4180, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835468} normal block at 0x000001CD0C8C3E70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835457} normal block at 0x000001CD0AAC4B50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835446} normal block at 0x000001CD0AAC4A70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835415} normal block at 0x000001CD0C8341D0, 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) : {3835402} normal block at 0x000001CD0AABDCF0, 8 bytes long.
Data: < © Í > 00 00 A9 0A CD 01 00 00
{3833961} normal block at 0x000001CD0AABD570, 8 bytes long.
Data: <Ð8‰ Í > D0 38 89 0C CD 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001CD0AAB0730, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001CD0AAB19D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001CD0AAC5C60, 16 bytes long.
Data: < h¬ Í > 18 68 AC 0A CD 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001CD0AAC59E0, 16 bytes long.
Data: <ðg¬ Í > F0 67 AC 0A CD 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001CD0AAC0EE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001CD0AAC6070, 16 bytes long.
Data: <Èg¬ Í > C8 67 AC 0A CD 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CD0AAC5DF0, 16 bytes long.
Data: < g¬ Í > A0 67 AC 0A CD 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CD0AAC58F0, 16 bytes long.
Data: <xg¬ Í > 78 67 AC 0A CD 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CD0AAC6200, 16 bytes long.
Data: <Pg¬ Í > 50 67 AC 0A CD 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CD0AAC4C30, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001CD0AAC61B0, 16 bytes long.
Data: < ùª Í > 18 F9 AA 0A CD 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CD0AAC1240, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001CD0AAC5990, 16 bytes long.
Data: <ðøª Í > F0 F8 AA 0A CD 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CD0AAC5580, 16 bytes long.
Data: <Èøª Í > C8 F8 AA 0A CD 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CD0AAC58A0, 16 bytes long.
Data: < øª Í > A0 F8 AA 0A CD 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CD0AAC5FD0, 16 bytes long.
Data: <xøª Í > 78 F8 AA 0A CD 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CD0AAC5A30, 16 bytes long.
Data: <Pøª Í > 50 F8 AA 0A CD 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CD0AAC5C10, 16 bytes long.
Data: <(øª Í > 28 F8 AA 0A CD 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CD0AAC0AC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001CD0AAC6430, 16 bytes long.
Data: < øª Í > 00 F8 AA 0A CD 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CD0AAAF800, 320 bytes long.
Data: <0d¬ Í À ¬ Í > 30 64 AC 0A CD 01 00 00 C0 0A AC 0A CD 01 00 00
{276} normal block at 0x000001CD0AAC5DA0, 16 bytes long.
Data: <0g¬ Í > 30 67 AC 0A CD 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CD0AAC5530, 16 bytes long.
Data: < g¬ Í > 08 67 AC 0A CD 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CD0AAC1600, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001CD0AAC5B70, 16 bytes long.
Data: <àf¬ Í > E0 66 AC 0A CD 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CD0AAC0B80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001CD0AAC5850, 16 bytes long.
Data: <(f¬ Í > 28 66 AC 0A CD 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CD0AAC5F80, 16 bytes long.
Data: < f¬ Í > 00 66 AC 0A CD 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CD0AAC5620, 16 bytes long.
Data: <Øe¬ Í > D8 65 AC 0A CD 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CD0AAC5E90, 16 bytes long.
Data: <°e¬ Í > B0 65 AC 0A CD 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CD0AAC5AD0, 16 bytes long.
Data: < e¬ Í > 88 65 AC 0A CD 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CD0AAC5BC0, 16 bytes long.
Data: <`e¬ Í > 60 65 AC 0A CD 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CD0AAC5940, 16 bytes long.
Data: <ÀK¬ Í > C0 4B AC 0A CD 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CD0AAC4BC0, 40 bytes long.
Data: <@Y¬ Í ÐAƒ Í > 40 59 AC 0A CD 01 00 00 D0 41 83 0C CD 01 00 00
{262} normal block at 0x000001CD0AAC60C0, 16 bytes long.
Data: <@e¬ Í > 40 65 AC 0A CD 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CD0AAC5800, 16 bytes long.
Data: < e¬ Í > 18 65 AC 0A CD 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CD0AAC1060, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001CD0AAC6160, 16 bytes long.
Data: <ðd¬ Í > F0 64 AC 0A CD 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001CD0AAC64F0, 992 bytes long.
Data: <`a¬ Í ` ¬ Í > 60 61 AC 0A CD 01 00 00 60 10 AC 0A CD 01 00 00
{94} normal block at 0x000001CD0AAC18A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001CD0AABD520, 16 bytes long.
Data: < J¬ Í > 00 4A AC 0A CD 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001CD0AAC4A00, 40 bytes long.
Data: < Õ« Í   ¬ Í > 20 D5 AB 0A CD 01 00 00 A0 18 AC 0A CD 01 00 00
{71} normal block at 0x000001CD0AABDC50, 16 bytes long.
Data: < ê³e÷ > 80 EA B3 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001CD0AABDC00, 16 bytes long.
Data: <@é³e÷ > 40 E9 B3 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CD0AABDBB0, 16 bytes long.
Data: <øW°e÷ > F8 57 B0 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CD0AABDF20, 16 bytes long.
Data: <ØW°e÷ > D8 57 B0 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CD0AABD700, 16 bytes long.
Data: <P °e÷ > 50 04 B0 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CD0AABD4D0, 16 bytes long.
Data: <0 °e÷ > 30 04 B0 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CD0AABDAC0, 16 bytes long.
Data: <à °e÷ > E0 02 B0 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CD0AABD6B0, 16 bytes long.
Data: < °e÷ > 10 04 B0 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CD0AABD840, 16 bytes long.
Data: <p °e÷ > 70 04 B0 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CD0AABDD40, 16 bytes long.
Data: < À®e÷ > 18 C0 AE 65 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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