Task 38643800
| Name | shp2_A16_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6633_6 |
| Workunit | 31589671 |
| Created | 7 May 2026, 19:36:50 UTC |
| Sent | 7 May 2026, 19:36:59 UTC |
| Report deadline | 12 May 2026, 19:36:59 UTC |
| Received | 7 May 2026, 19:46:06 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 610802 |
| Run time | 6 min 21 sec |
| CPU time | 32 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 31,342.19 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 779.59 MB |
| Peak swap size | 4.15 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:38:02 (13152): wrapper (7.9.26016): starting
15:38:02 (13152): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A13_0.pdb
QB_A16_A13_0.xml
QB_A16_A13.inpcrd
QB_A16_A13_input.yaml
QB_A16_A13.pdb
QB_A16_A13.prmtop
QB_A16_A13_sys.xml
run.bat
run.sh
15:38:30 (13152): Library/usr/bin/tar.exe exited; CPU time 0.140625
15:38:30 (13152): 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\10\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\10\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\10\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\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\10\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\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
15:44:20 (13152): C:/Windows/system32/cmd.exe exited; CPU time 31.984375
15:44:20 (13152): app exit status: 0x16
15:44:20 (13152): 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: 822115 bytes.
Dumping objects ->
{3835190} normal block at 0x00000245DBFDD6F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835179} normal block at 0x00000245DBFDCF10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835168} normal block at 0x00000245DBFDCFF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835157} normal block at 0x00000245DA186960, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835146} normal block at 0x00000245DA1869D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835115} normal block at 0x00000245DBFC9130, 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) : {3835102} normal block at 0x00000245DA17DA10, 8 bytes long.
Data: < uÚE > 00 00 75 DA 45 02 00 00
{3833957} normal block at 0x00000245DA17D9C0, 8 bytes long.
Data: <ðùýÛE > F0 F9 FD DB 45 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000245DA182040, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000245DA16FE20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x00000245DA187940, 16 bytes long.
Data: <(‚ ÚE > 28 82 18 DA 45 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000245DA187CB0, 16 bytes long.
Data: < ‚ ÚE > 00 82 18 DA 45 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000245DA17FF90, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x00000245DA187260, 16 bytes long.
Data: <Ø ÚE > D8 81 18 DA 45 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000245DA1876C0, 16 bytes long.
Data: <° ÚE > B0 81 18 DA 45 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000245DA187760, 16 bytes long.
Data: < ÚE > 88 81 18 DA 45 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000245DA1878F0, 16 bytes long.
Data: <` ÚE > 60 81 18 DA 45 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000245DA186AB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x00000245DA187210, 16 bytes long.
Data: <è ÚE > E8 07 17 DA 45 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000245DA17FD50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x00000245DA1870D0, 16 bytes long.
Data: <À ÚE > C0 07 17 DA 45 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000245DA187C10, 16 bytes long.
Data: < ÚE > 98 07 17 DA 45 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000245DA1873A0, 16 bytes long.
Data: <p ÚE > 70 07 17 DA 45 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000245DA187080, 16 bytes long.
Data: <H ÚE > 48 07 17 DA 45 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000245DA186F40, 16 bytes long.
Data: < ÚE > 20 07 17 DA 45 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000245DA187620, 16 bytes long.
Data: <ø ÚE > F8 06 17 DA 45 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000245DA17FC90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x00000245DA187A30, 16 bytes long.
Data: <Ð ÚE > D0 06 17 DA 45 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000245DA1706D0, 320 bytes long.
Data: <0z ÚE ü ÚE > 30 7A 18 DA 45 02 00 00 90 FC 17 DA 45 02 00 00
{274} normal block at 0x00000245DA187A80, 16 bytes long.
Data: <@ ÚE > 40 81 18 DA 45 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000245DA187D50, 16 bytes long.
Data: < ÚE > 18 81 18 DA 45 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000245DA180350, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x00000245DA1878A0, 16 bytes long.
Data: <ð ÚE > F0 80 18 DA 45 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000245DA180050, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x00000245DA187300, 16 bytes long.
Data: <8 ÚE > 38 80 18 DA 45 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000245DA187DF0, 16 bytes long.
Data: < ÚE > 10 80 18 DA 45 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000245DA187670, 16 bytes long.
Data: <è ÚE > E8 7F 18 DA 45 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000245DA187990, 16 bytes long.
Data: <À ÚE > C0 7F 18 DA 45 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000245DA1879E0, 16 bytes long.
Data: < ÚE > 98 7F 18 DA 45 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000245DA187B20, 16 bytes long.
Data: <p ÚE > 70 7F 18 DA 45 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000245DA187120, 16 bytes long.
Data: < l ÚE > 00 6C 18 DA 45 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000245DA186C00, 40 bytes long.
Data: < q ÚE 0‘üÛE > 20 71 18 DA 45 02 00 00 30 91 FC DB 45 02 00 00
{260} normal block at 0x00000245DA187800, 16 bytes long.
Data: <P ÚE > 50 7F 18 DA 45 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000245DA187C60, 16 bytes long.
Data: <( ÚE > 28 7F 18 DA 45 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000245DA180470, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x00000245DA1872B0, 16 bytes long.
Data: < ÚE > 00 7F 18 DA 45 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000245DA187F00, 992 bytes long.
Data: <°r ÚE p ÚE > B0 72 18 DA 45 02 00 00 70 04 18 DA 45 02 00 00
{92} normal block at 0x00000245DA180230, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x00000245DA17DAB0, 16 bytes long.
Data: < h ÚE > 10 68 18 DA 45 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000245DA186810, 40 bytes long.
Data: <°Ú ÚE 0 ÚE > B0 DA 17 DA 45 02 00 00 30 02 18 DA 45 02 00 00
{69} normal block at 0x00000245DA17E6E0, 16 bytes long.
Data: < êèe÷ > 80 EA E8 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000245DA17E0F0, 16 bytes long.
Data: <@éèe÷ > 40 E9 E8 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000245DA17E410, 16 bytes long.
Data: <øWåe÷ > F8 57 E5 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000245DA17DDD0, 16 bytes long.
Data: <ØWåe÷ > D8 57 E5 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000245DA17E5F0, 16 bytes long.
Data: <P åe÷ > 50 04 E5 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000245DA17DBA0, 16 bytes long.
Data: <0 åe÷ > 30 04 E5 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000245DA17DCE0, 16 bytes long.
Data: <à åe÷ > E0 02 E5 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000245DA17E730, 16 bytes long.
Data: < åe÷ > 10 04 E5 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000245DA17E690, 16 bytes long.
Data: <p åe÷ > 70 04 E5 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000245DA17DE70, 16 bytes long.
Data: < Àãe÷ > 18 C0 E3 65 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra