Task 38640233
| Name | tnks2_A02_A18_r0_1-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND7556_6 |
| Workunit | 31585185 |
| Created | 1 May 2026, 10:20:28 UTC |
| Sent | 1 May 2026, 10:20:32 UTC |
| Report deadline | 6 May 2026, 10:20:32 UTC |
| Received | 1 May 2026, 12:56:49 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 641051 |
| Run time | 6 min 14 sec |
| CPU time | 4 min 23 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 | 503.00 MB |
| Peak swap size | 12.70 GB |
| Peak disk usage | 2.77 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>
08:49:14 (28568): wrapper (7.9.26016): starting
08:49:14 (28568): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A18_0.pdb
QB_A02_A18_0.xml
QB_A02_A18.inpcrd
QB_A02_A18_input.yaml
QB_A02_A18.pdb
QB_A02_A18.prmtop
QB_A02_A18_sys.xml
run.bat
run.sh
08:49:15 (28568): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:49:15 (28568): 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\32\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\32\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\32\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\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\32\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\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
08:53:44 (28568): C:/Windows/system32/cmd.exe exited; CPU time 263.578125
08:53:44 (28568): app exit status: 0x16
08:53:44 (28568): 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: 5227753 bytes.
Dumping objects ->
{3835195} normal block at 0x000002CAFB3145C0, 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 0x000002CAFB3144E0, 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 0x000002CAFB314400, 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 0x000002CAFB313FA0, 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 0x000002CAFB314240, 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 0x000002CAFD3A44A0, 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 0x000002CAFB30D010, 8 bytes long.
Data: < ûÊ > 00 00 0B FB CA 02 00 00
{3833959} normal block at 0x000002CAFB30D100, 8 bytes long.
Data: <  CýÊ > A0 10 43 FD CA 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002CAFB2FFE20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002CAFB307660, 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 0x000002CAFB315480, 16 bytes long.
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Data: < ]1ûÊ > 90 5D 31 FB CA 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002CAFB310BD0, 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 0x000002CAFB315980, 16 bytes long.
Data: <h]1ûÊ > 68 5D 31 FB CA 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002CAFB314D00, 16 bytes long.
Data: <@]1ûÊ > 40 5D 31 FB CA 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002CAFB315430, 16 bytes long.
Data: < ]1ûÊ > 18 5D 31 FB CA 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002CAFB315890, 16 bytes long.
Data: <ð\1ûÊ > F0 5C 31 FB CA 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002CAFB3142B0, 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 0x000002CAFB314DF0, 16 bytes long.
Data: <(ë/ûÊ > 28 EB 2F FB CA 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002CAFB310810, 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 0x000002CAFB315070, 16 bytes long.
Data: < ë/ûÊ > 00 EB 2F FB CA 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002CAFB3152A0, 16 bytes long.
Data: <Øê/ûÊ > D8 EA 2F FB CA 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002CAFB315340, 16 bytes long.
Data: <°ê/ûÊ > B0 EA 2F FB CA 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002CAFB314BC0, 16 bytes long.
Data: < ê/ûÊ > 88 EA 2F FB CA 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002CAFB314FD0, 16 bytes long.
Data: <`ê/ûÊ > 60 EA 2F FB CA 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002CAFB3158E0, 16 bytes long.
Data: <8ê/ûÊ > 38 EA 2F FB CA 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002CAFB3107B0, 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 0x000002CAFB3151B0, 16 bytes long.
Data: < ê/ûÊ > 10 EA 2F FB CA 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002CAFB2FEA10, 320 bytes long.
Data: <°Q1ûÊ ° 1ûÊ > B0 51 31 FB CA 02 00 00 B0 07 31 FB CA 02 00 00
{275} normal block at 0x000002CAFB3153E0, 16 bytes long.
Data: <Ð\1ûÊ > D0 5C 31 FB CA 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002CAFB315110, 16 bytes long.
Data: <¨\1ûÊ > A8 5C 31 FB CA 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002CAFB30FFD0, 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 0x000002CAFB314B70, 16 bytes long.
Data: < \1ûÊ > 80 5C 31 FB CA 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002CAFB30FF70, 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 0x000002CAFB314CB0, 16 bytes long.
Data: <È[1ûÊ > C8 5B 31 FB CA 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002CAFB314F30, 16 bytes long.
Data: < [1ûÊ > A0 5B 31 FB CA 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002CAFB315020, 16 bytes long.
Data: <x[1ûÊ > 78 5B 31 FB CA 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002CAFB314F80, 16 bytes long.
Data: <P[1ûÊ > 50 5B 31 FB CA 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002CAFB314EE0, 16 bytes long.
Data: <([1ûÊ > 28 5B 31 FB CA 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002CAFB315750, 16 bytes long.
Data: < [1ûÊ > 00 5B 31 FB CA 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002CAFB315840, 16 bytes long.
Data: < @1ûÊ > 80 40 31 FB CA 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002CAFB314080, 40 bytes long.
Data: <@X1ûÊ  D:ýÊ > 40 58 31 FB CA 02 00 00 A0 44 3A FD CA 02 00 00
{261} normal block at 0x000002CAFB314E90, 16 bytes long.
Data: <àZ1ûÊ > E0 5A 31 FB CA 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002CAFB315160, 16 bytes long.
Data: <¸Z1ûÊ > B8 5A 31 FB CA 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002CAFB3109F0, 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 0x000002CAFB315390, 16 bytes long.
Data: < Z1ûÊ > 90 5A 31 FB CA 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002CAFB315A90, 992 bytes long.
Data: < S1ûÊ ð 1ûÊ > 90 53 31 FB CA 02 00 00 F0 09 31 FB CA 02 00 00
{93} normal block at 0x000002CAFB30FE50, 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 0x000002CAFB30CD40, 16 bytes long.
Data: <àÀ/ûÊ > E0 C0 2F FB CA 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002CAFB2FC0E0, 40 bytes long.
Data: <@Í0ûÊ Pþ0ûÊ > 40 CD 30 FB CA 02 00 00 50 FE 30 FB CA 02 00 00
{70} normal block at 0x000002CAFB30C6B0, 16 bytes long.
Data: < ê)î÷ > 80 EA 29 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002CAFB30CF70, 16 bytes long.
Data: <@é)î÷ > 40 E9 29 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002CAFB30C700, 16 bytes long.
Data: <øW&î÷ > F8 57 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002CAFB30D420, 16 bytes long.
Data: <ØW&î÷ > D8 57 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002CAFB30CF20, 16 bytes long.
Data: <P &î÷ > 50 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002CAFB30CDE0, 16 bytes long.
Data: <0 &î÷ > 30 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002CAFB30CFC0, 16 bytes long.
Data: <à &î÷ > E0 02 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002CAFB30D3D0, 16 bytes long.
Data: < &î÷ > 10 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002CAFB30D380, 16 bytes long.
Data: <p &î÷ > 70 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002CAFB30D1A0, 16 bytes long.
Data: < À$î÷ > 18 C0 24 EE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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