Task 38625287
| Name | cdk8_A07_A15_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND8153_3 |
| Workunit | 31575189 |
| Created | 23 Apr 2026, 13:42:10 UTC |
| Sent | 23 Apr 2026, 13:42:14 UTC |
| Report deadline | 28 Apr 2026, 13:42:14 UTC |
| Received | 23 Apr 2026, 18:46:28 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 641051 |
| Run time | 2 min 49 sec |
| CPU time | 35 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 53,462.00 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 860.23 MB |
| Peak swap size | 13.28 GB |
| Peak disk usage | 3.44 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>
14:42:17 (27812): wrapper (7.9.26016): starting
14:42:17 (27812): 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
14:42:18 (27812): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:42:18 (27812): 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
14:43:30 (27812): C:/Windows/system32/cmd.exe exited; CPU time 35.546875
14:43:30 (27812): app exit status: 0x16
14:43:30 (27812): 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: 1151309 bytes.
Dumping objects ->
{3835195} normal block at 0x000001ED402541D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835184} normal block at 0x000001ED40254160, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835173} normal block at 0x000001ED402540F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835162} normal block at 0x000001ED40254550, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835151} normal block at 0x000001ED40254080, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835120} normal block at 0x000001ED423B2420, 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) : {3835107} normal block at 0x000001ED4024CB60, 8 bytes long.
Data: < @í > 00 00 02 40 ED 01 00 00
{3833959} normal block at 0x000001ED4024C7A0, 8 bytes long.
Data: <  DBí > A0 10 44 42 ED 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001ED4023F920, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001ED402475D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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Data: <¸]%@í > B8 5D 25 40 ED 01 00 00 00 00 00 00 00 00 00 00
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Data: < ]%@í > 90 5D 25 40 ED 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001ED402501B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
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Data: <h]%@í > 68 5D 25 40 ED 01 00 00 00 00 00 00 00 00 00 00
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{290} normal block at 0x000001ED40255660, 16 bytes long.
Data: < ]%@í > 18 5D 25 40 ED 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001ED40255930, 16 bytes long.
Data: <ð\%@í > F0 5C 25 40 ED 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001ED402542B0, 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 0x000001ED402558E0, 16 bytes long.
Data: <(ë#@í > 28 EB 23 40 ED 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001ED40250450, 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 0x000001ED40254D50, 16 bytes long.
Data: < ë#@í > 00 EB 23 40 ED 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001ED40254DF0, 16 bytes long.
Data: <Øê#@í > D8 EA 23 40 ED 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001ED40254E40, 16 bytes long.
Data: <°ê#@í > B0 EA 23 40 ED 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001ED402550C0, 16 bytes long.
Data: < ê#@í > 88 EA 23 40 ED 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001ED40254B20, 16 bytes long.
Data: <`ê#@í > 60 EA 23 40 ED 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001ED40254AD0, 16 bytes long.
Data: <8ê#@í > 38 EA 23 40 ED 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001ED402503F0, 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 0x000001ED402551B0, 16 bytes long.
Data: < ê#@í > 10 EA 23 40 ED 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001ED4023EA10, 320 bytes long.
Data: <°Q%@í ð %@í > B0 51 25 40 ED 01 00 00 F0 03 25 40 ED 01 00 00
{275} normal block at 0x000001ED402553E0, 16 bytes long.
Data: <Ð\%@í > D0 5C 25 40 ED 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001ED40255890, 16 bytes long.
Data: <¨\%@í > A8 5C 25 40 ED 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001ED40250210, 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 0x000001ED40255840, 16 bytes long.
Data: < \%@í > 80 5C 25 40 ED 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001ED40250570, 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 0x000001ED402557F0, 16 bytes long.
Data: <È[%@í > C8 5B 25 40 ED 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001ED40255070, 16 bytes long.
Data: < [%@í > A0 5B 25 40 ED 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001ED40255700, 16 bytes long.
Data: <x[%@í > 78 5B 25 40 ED 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001ED40254B70, 16 bytes long.
Data: <P[%@í > 50 5B 25 40 ED 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001ED40255750, 16 bytes long.
Data: <([%@í > 28 5B 25 40 ED 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001ED40254BC0, 16 bytes long.
Data: < [%@í > 00 5B 25 40 ED 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001ED40255430, 16 bytes long.
Data: < C%@í > 20 43 25 40 ED 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001ED40254320, 40 bytes long.
Data: <0T%@í $;Bí > 30 54 25 40 ED 01 00 00 20 24 3B 42 ED 01 00 00
{261} normal block at 0x000001ED40255480, 16 bytes long.
Data: <àZ%@í > E0 5A 25 40 ED 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001ED40254D00, 16 bytes long.
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{259} normal block at 0x000001ED40250990, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001ED402556B0, 16 bytes long.
Data: < Z%@í > 90 5A 25 40 ED 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001ED40255A90, 992 bytes long.
Data: <°V%@í %@í > B0 56 25 40 ED 01 00 00 90 09 25 40 ED 01 00 00
{93} normal block at 0x000001ED40250750, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001ED4024D150, 16 bytes long.
Data: <àÀ#@í > E0 C0 23 40 ED 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001ED4023C0E0, 40 bytes long.
Data: <PÑ$@í P %@í > 50 D1 24 40 ED 01 00 00 50 07 25 40 ED 01 00 00
{70} normal block at 0x000001ED4024CCF0, 16 bytes long.
Data: < êoÜö > 80 EA 6F DC F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001ED4024D100, 16 bytes long.
Data: <@éoÜö > 40 E9 6F DC F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001ED4024CA70, 16 bytes long.
Data: <øWlÜö > F8 57 6C DC F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001ED4024CA20, 16 bytes long.
Data: <ØWlÜö > D8 57 6C DC F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001ED4024C6B0, 16 bytes long.
Data: <P lÜö > 50 04 6C DC F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001ED4024D2E0, 16 bytes long.
Data: <0 lÜö > 30 04 6C DC F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001ED4024D290, 16 bytes long.
Data: <à lÜö > E0 02 6C DC F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001ED4024D240, 16 bytes long.
Data: < lÜö > 10 04 6C DC F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001ED4024C7F0, 16 bytes long.
Data: <p lÜö > 70 04 6C DC F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001ED4024C660, 16 bytes long.
Data: < ÀjÜö > 18 C0 6A DC F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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