Task 38642973
| Name | shp2_A01_A13_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6696_0 |
| Workunit | 31589594 |
| Created | 7 May 2026, 10:32:56 UTC |
| Sent | 7 May 2026, 10:33:01 UTC |
| Report deadline | 12 May 2026, 10:33:01 UTC |
| Received | 7 May 2026, 10:58:10 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 631341 |
| Run time | 4 min 7 sec |
| CPU time | 1 min 57 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,151.46 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 757.84 MB |
| Peak swap size | 14.58 GB |
| Peak disk usage | 4.11 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:54:18 (34812): wrapper (7.9.26016): starting
12:54:18 (34812): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A13_0.pdb
QB_A01_A13_0.xml
QB_A01_A13.inpcrd
QB_A01_A13_input.yaml
QB_A01_A13.pdb
QB_A01_A13.prmtop
QB_A01_A13_sys.xml
run.bat
run.sh
12:54:21 (34812): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:54:21 (34812): 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_GPUGRID\slots\1\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_GPUGRID\slots\1\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_GPUGRID\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC_GPUGRID\slots\1\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
12:56:40 (34812): C:/Windows/system32/cmd.exe exited; CPU time 117.359375
12:56:40 (34812): app exit status: 0x16
12:56:40 (34812): called boinc_finish(195)
0 bytes in 0 Free Blocks.
632 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: 1830963 bytes.
Dumping objects ->
{3835306} normal block at 0x000001CD207F9280, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835295} normal block at 0x000001CD1E8856C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835284} normal block at 0x000001CD1E8858F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835273} normal block at 0x000001CD1E885650, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835262} normal block at 0x000001CD1E885420, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835231} normal block at 0x000001CD207F8980, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835220} normal block at 0x000001CD1E8AB0A0, 180 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) : {3835217} normal block at 0x000001CD1E87E220, 8 bytes long.
Data: < ‚ Í > 00 00 82 1E CD 01 00 00
{3834592} normal block at 0x000001CD1E8AB550, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000001CD1E87E180, 8 bytes long.
Data: < Š Í > 90 BD 8A 1E CD 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001CD1E870D10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001CD1E8720F0, 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 0x000001CD1E886A30, 16 bytes long.
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{294} normal block at 0x000001CD1E886B70, 16 bytes long.
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{293} normal block at 0x000001CD1E87FEE0, 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 0x000001CD1E886E40, 16 bytes long.
Data: <Èr Í > C8 72 88 1E CD 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CD1E8865D0, 16 bytes long.
Data: < r Í > A0 72 88 1E CD 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CD1E886120, 16 bytes long.
Data: <xr Í > 78 72 88 1E CD 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CD1E8860D0, 16 bytes long.
Data: <Pr Í > 50 72 88 1E CD 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CD1E885260, 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 0x000001CD1E886580, 16 bytes long.
Data: < Í > 18 13 88 1E CD 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CD1E880120, 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 0x000001CD1E886DF0, 16 bytes long.
Data: <ð Í > F0 12 88 1E CD 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CD1E8864E0, 16 bytes long.
Data: <È Í > C8 12 88 1E CD 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CD1E8869E0, 16 bytes long.
Data: <  Í > A0 12 88 1E CD 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CD1E886440, 16 bytes long.
Data: <x Í > 78 12 88 1E CD 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CD1E8863F0, 16 bytes long.
Data: <P Í > 50 12 88 1E CD 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CD1E886CB0, 16 bytes long.
Data: <( Í > 28 12 88 1E CD 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CD1E8807E0, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{277} normal block at 0x000001CD1E886F80, 16 bytes long.
Data: < Í > 00 12 88 1E CD 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CD1E881200, 320 bytes long.
Data: < o Í à Í > 80 6F 88 1E CD 01 00 00 E0 07 88 1E CD 01 00 00
{275} normal block at 0x000001CD1E886990, 16 bytes long.
Data: <0r Í > 30 72 88 1E CD 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CD1E8868F0, 16 bytes long.
Data: < r Í > 08 72 88 1E CD 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CD1E880720, 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 0x000001CD1E886E90, 16 bytes long.
Data: <àq Í > E0 71 88 1E CD 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CD1E8800C0, 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 0x000001CD1E886850, 16 bytes long.
Data: <(q Í > 28 71 88 1E CD 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CD1E886300, 16 bytes long.
Data: < q Í > 00 71 88 1E CD 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CD1E886AD0, 16 bytes long.
Data: <Øp Í > D8 70 88 1E CD 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CD1E886350, 16 bytes long.
Data: <°p Í > B0 70 88 1E CD 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CD1E886490, 16 bytes long.
Data: < p Í > 88 70 88 1E CD 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CD1E886940, 16 bytes long.
Data: <`p Í > 60 70 88 1E CD 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CD1E886DA0, 16 bytes long.
Data: <0W Í > 30 57 88 1E CD 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CD1E885730, 40 bytes long.
Data: < m Í ‰ Í > A0 6D 88 1E CD 01 00 00 80 89 7F 20 CD 01 00 00
{261} normal block at 0x000001CD1E8868A0, 16 bytes long.
Data: <@p Í > 40 70 88 1E CD 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CD1E886260, 16 bytes long.
Data: < p Í > 18 70 88 1E CD 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CD1E880300, 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 0x000001CD1E886620, 16 bytes long.
Data: <ðo Í > F0 6F 88 1E CD 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001CD1E886FF0, 992 bytes long.
Data: < f Í Í > 20 66 88 1E CD 01 00 00 00 03 88 1E CD 01 00 00
{93} normal block at 0x000001CD1E8803C0, 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 0x000001CD1E87DF00, 16 bytes long.
Data: < W Í > A0 57 88 1E CD 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001CD1E8857A0, 40 bytes long.
Data: < ߇ Í À Í > 00 DF 87 1E CD 01 00 00 C0 03 88 1E CD 01 00 00
{70} normal block at 0x000001CD1E87DAF0, 16 bytes long.
Data: < êF'÷ > 80 EA 46 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CD1E87D690, 16 bytes long.
Data: <@éF'÷ > 40 E9 46 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CD1E87D9B0, 16 bytes long.
Data: <øWC'÷ > F8 57 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CD1E87DBE0, 16 bytes long.
Data: <ØWC'÷ > D8 57 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CD1E87DA50, 16 bytes long.
Data: <P C'÷ > 50 04 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CD1E87E090, 16 bytes long.
Data: <0 C'÷ > 30 04 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CD1E87E0E0, 16 bytes long.
Data: <à C'÷ > E0 02 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CD1E87D7D0, 16 bytes long.
Data: < C'÷ > 10 04 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CD1E87E4A0, 16 bytes long.
Data: <p C'÷ > 70 04 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CD1E87DE10, 16 bytes long.
Data: < ÀA'÷ > 18 C0 41 27 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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