Task 38613070
| Name | p38_A32_A07_r0_3-QUICO_ATM_OpenFF_p38-2-6-RND9342_0 |
| Workunit | 31565610 |
| Created | 16 Apr 2026, 15:30:13 UTC |
| Sent | 16 Apr 2026, 15:30:19 UTC |
| Report deadline | 21 Apr 2026, 15:30:19 UTC |
| Received | 19 Apr 2026, 23:44:14 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 601458 |
| Run time | 12 hours 25 min 35 sec |
| CPU time | 12 hours 20 min 28 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 1,134.43 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 642.72 MB |
| Peak swap size | 6.65 GB |
| Peak disk usage | 3.05 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>
05:19:03 (14304): wrapper (7.9.26016): starting
05:19:03 (14304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A07_0.pdb
QB_A32_A07_0.xml
QB_A32_A07.inpcrd
QB_A32_A07_input.yaml
QB_A32_A07.pdb
QB_A32_A07.prmtop
QB_A32_A07_sys.xml
run.bat
run.sh
05:19:05 (14304): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:19:05 (14304): 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
17:42:56 (14304): C:/Windows/system32/cmd.exe exited; CPU time 44428.468750
17:42:56 (14304): app exit status: 0x16
17:42:56 (14304): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 bytes in 8 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: 778764740 bytes.
Dumping objects ->
{3835202} normal block at 0x000001E6146E4640, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835191} normal block at 0x000001E6146E4D40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835180} normal block at 0x000001E6146E4B80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835169} normal block at 0x000001E6146E4CD0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835158} normal block at 0x000001E6146E4950, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835127} normal block at 0x000001E6163E89C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835116} normal block at 0x000001E6163FC6C0, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835113} normal block at 0x000001E6146DDE40, 8 bytes long.
Data: < º æ > 00 00 BA 14 E6 01 00 00
{3834519} normal block at 0x000001E6163FC120, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833945} normal block at 0x000001E6146DD940, 8 bytes long.
Data: <pÖl æ > 70 D6 6C 14 E6 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001E6146D0F60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E6146D1BE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x000001E6146E6060, 16 bytes long.
Data: <8en æ > 38 65 6E 14 E6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E6146E5610, 16 bytes long.
Data: < en æ > 10 65 6E 14 E6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E6146E1620, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x000001E6146E54D0, 16 bytes long.
Data: <èdn æ > E8 64 6E 14 E6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E6146E6010, 16 bytes long.
Data: <Àdn æ > C0 64 6E 14 E6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E6146E5CA0, 16 bytes long.
Data: < dn æ > 98 64 6E 14 E6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E6146E53E0, 16 bytes long.
Data: <pdn æ > 70 64 6E 14 E6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E6146E4720, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x000001E6146E5A70, 16 bytes long.
Data: <Èñl æ > C8 F1 6C 14 E6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E6146E0FC0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000001E6146E5C50, 16 bytes long.
Data: < ñl æ > A0 F1 6C 14 E6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E6146E5C00, 16 bytes long.
Data: <xñl æ > 78 F1 6C 14 E6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E6146E5E80, 16 bytes long.
Data: <Pñl æ > 50 F1 6C 14 E6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E6146E60B0, 16 bytes long.
Data: <(ñl æ > 28 F1 6C 14 E6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E6146E5BB0, 16 bytes long.
Data: < ñl æ > 00 F1 6C 14 E6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E6146E61A0, 16 bytes long.
Data: <Øðl æ > D8 F0 6C 14 E6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E6146E0900, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x000001E6146E5390, 16 bytes long.
Data: <°ðl æ > B0 F0 6C 14 E6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E6146CF0B0, 320 bytes long.
Data: < Sn æ n æ > 90 53 6E 14 E6 01 00 00 00 09 6E 14 E6 01 00 00
{268} normal block at 0x000001E6146E5520, 16 bytes long.
Data: <Pdn æ > 50 64 6E 14 E6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E6146E59D0, 16 bytes long.
Data: <(dn æ > 28 64 6E 14 E6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E6146E0CC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x000001E6146E5340, 16 bytes long.
Data: < dn æ > 00 64 6E 14 E6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E6146E0960, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000001E6146E5930, 16 bytes long.
Data: <Hcn æ > 48 63 6E 14 E6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E6146E52A0, 16 bytes long.
Data: < cn æ > 20 63 6E 14 E6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E6146E5F70, 16 bytes long.
Data: <øbn æ > F8 62 6E 14 E6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E6146E55C0, 16 bytes long.
Data: <Ðbn æ > D0 62 6E 14 E6 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E6146E5480, 16 bytes long.
Data: <¨bn æ > A8 62 6E 14 E6 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E6146E5B60, 16 bytes long.
Data: < bn æ > 80 62 6E 14 E6 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E6146E5B10, 16 bytes long.
Data: <ðKn æ > F0 4B 6E 14 E6 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001E6146E4BF0, 40 bytes long.
Data: < [n æ À‰> æ > 10 5B 6E 14 E6 01 00 00 C0 89 3E 16 E6 01 00 00
{254} normal block at 0x000001E6146E6150, 16 bytes long.
Data: <`bn æ > 60 62 6E 14 E6 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001E6146E5AC0, 16 bytes long.
Data: <8bn æ > 38 62 6E 14 E6 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001E6146E0F60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000001E6146E5430, 16 bytes long.
Data: < bn æ > 10 62 6E 14 E6 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001E6146E6210, 992 bytes long.
Data: <0Tn æ ` n æ > 30 54 6E 14 E6 01 00 00 60 0F 6E 14 E6 01 00 00
{86} normal block at 0x000001E6146E08A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000001E6146DDA30, 16 bytes long.
Data: <°íl æ > B0 ED 6C 14 E6 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001E6146CEDB0, 40 bytes long.
Data: <0Úm æ   n æ > 30 DA 6D 14 E6 01 00 00 A0 08 6E 14 E6 01 00 00
{63} normal block at 0x000001E6146DD8F0, 16 bytes long.
Data: < ê”ð÷ > 80 EA 94 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E6146DD8A0, 16 bytes long.
Data: <@é”ð÷ > 40 E9 94 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E6146DD9E0, 16 bytes long.
Data: <øW‘ð÷ > F8 57 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E6146DDB70, 16 bytes long.
Data: <ØW‘ð÷ > D8 57 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E6146DDB20, 16 bytes long.
Data: <P ‘ð÷ > 50 04 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001E6146DD850, 16 bytes long.
Data: <0 ‘ð÷ > 30 04 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001E6146DD710, 16 bytes long.
Data: <à ‘ð÷ > E0 02 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001E6146DD670, 16 bytes long.
Data: < ‘ð÷ > 10 04 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001E6146DD800, 16 bytes long.
Data: <p ‘ð÷ > 70 04 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001E6146DD080, 16 bytes long.
Data: < À ð÷ > 18 C0 8F F0 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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