Task 38643983
| Name | shp2_A01_A13_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2167_1 |
| Workunit | 31589595 |
| Created | 8 May 2026, 0:31:58 UTC |
| Sent | 8 May 2026, 0:32:05 UTC |
| Report deadline | 13 May 2026, 0:32:05 UTC |
| Received | 8 May 2026, 0:46:16 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 643443 |
| Run time | 4 min 11 sec |
| CPU time | 3 min 25 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 36,135.86 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 944.25 MB |
| Peak swap size | 4.29 GB |
| Peak disk usage | 1.52 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>
20:40:52 (2964): wrapper (7.9.26016): starting
20:40:52 (2964): 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
20:40:53 (2964): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:40:53 (2964): 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
20:44:45 (2964): C:/Windows/system32/cmd.exe exited; CPU time 205.546875
20:44:45 (2964): app exit status: 0x16
20:44:45 (2964): 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: 3454803 bytes.
Dumping objects ->
{3835592} normal block at 0x000001D1FE84D9E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835581} normal block at 0x000001D1FE84E540, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835570} normal block at 0x000001D1FE84E4D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835559} normal block at 0x000001D1FCC15870, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835548} normal block at 0x000001D1FCC15BF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835517} normal block at 0x000001D1FE899E90, 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) : {3835504} normal block at 0x000001D1FCC0B650, 8 bytes long.
Data: < ýÑ > 00 00 1D FD D1 01 00 00
{3833963} normal block at 0x000001D1FCC0B380, 8 bytes long.
Data: <ðt þÑ > F0 74 8F FE D1 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001D1FCC116C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001D1FCC06F80, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001D1FCC167B0, 16 bytes long.
Data: <Xt矄 > 58 74 C1 FC D1 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001D1FCC16A80, 16 bytes long.
Data: <0t矄 > 30 74 C1 FC D1 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001D1FCC0F930, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001D1FCC16EE0, 16 bytes long.
Data: < t矄 > 08 74 C1 FC D1 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D1FCC16E40, 16 bytes long.
Data: <àsÁüÑ > E0 73 C1 FC D1 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D1FCC166C0, 16 bytes long.
Data: <¸sÁüÑ > B8 73 C1 FC D1 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D1FCC16FD0, 16 bytes long.
Data: < s矄 > 90 73 C1 FC D1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D1FCC15C60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001D1FCC16300, 16 bytes long.
Data: < ›ÀüÑ > 08 9B C0 FC D1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D1FCC0F3F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001D1FCC16BC0, 16 bytes long.
Data: <àšÀüÑ > E0 9A C0 FC D1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D1FCC16710, 16 bytes long.
Data: <¸šÀüÑ > B8 9A C0 FC D1 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D1FCC17070, 16 bytes long.
Data: < šÀüÑ > 90 9A C0 FC D1 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D1FCC16670, 16 bytes long.
Data: <hšÀüÑ > 68 9A C0 FC D1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D1FCC162B0, 16 bytes long.
Data: <@šÀüÑ > 40 9A C0 FC D1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D1FCC16760, 16 bytes long.
Data: < šÀüÑ > 18 9A C0 FC D1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D1FCC0F810, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001D1FCC16AD0, 16 bytes long.
Data: <ð ÀüÑ > F0 99 C0 FC D1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D1FCC099F0, 320 bytes long.
Data: <ÐjÁüÑ øÀüÑ > D0 6A C1 FC D1 01 00 00 10 F8 C0 FC D1 01 00 00
{277} normal block at 0x000001D1FCC16620, 16 bytes long.
Data: <ps矄 > 70 73 C1 FC D1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D1FCC16260, 16 bytes long.
Data: <Hs矄 > 48 73 C1 FC D1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D1FCC0F450, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001D1FCC16E90, 16 bytes long.
Data: < s矄 > 20 73 C1 FC D1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D1FCC0ED90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001D1FCC16B70, 16 bytes long.
Data: <hr矄 > 68 72 C1 FC D1 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D1FCC16490, 16 bytes long.
Data: <@r矄 > 40 72 C1 FC D1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D1FCC168F0, 16 bytes long.
Data: < r矄 > 18 72 C1 FC D1 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D1FCC16530, 16 bytes long.
Data: <ðqÁüÑ > F0 71 C1 FC D1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D1FCC16350, 16 bytes long.
Data: <ÈqÁüÑ > C8 71 C1 FC D1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D1FCC16F80, 16 bytes long.
Data: < qÁüÑ > A0 71 C1 FC D1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D1FCC16A30, 16 bytes long.
Data: <àXÁüÑ > E0 58 C1 FC D1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D1FCC158E0, 40 bytes long.
Data: <0jÁüÑ ž‰þÑ > 30 6A C1 FC D1 01 00 00 90 9E 89 FE D1 01 00 00
{263} normal block at 0x000001D1FCC164E0, 16 bytes long.
Data: < q矄 > 80 71 C1 FC D1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D1FCC163F0, 16 bytes long.
Data: <Xq矄 > 58 71 C1 FC D1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D1FCC0F2D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001D1FCC16D50, 16 bytes long.
Data: <0q矄 > 30 71 C1 FC D1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D1FCC17130, 992 bytes long.
Data: <PmÁüÑ ÐòÀüÑ > 50 6D C1 FC D1 01 00 00 D0 F2 C0 FC D1 01 00 00
{95} normal block at 0x000001D1FCC0F990, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001D1FCC0BB00, 16 bytes long.
Data: <0Z矄 > 30 5A C1 FC D1 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001D1FCC15A30, 40 bytes long.
Data: < »ÀüÑ ùÀüÑ > 00 BB C0 FC D1 01 00 00 90 F9 C0 FC D1 01 00 00
{72} normal block at 0x000001D1FCC0B970, 16 bytes long.
Data: < êâ›ö > 80 EA E2 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001D1FCC0ACF0, 16 bytes long.
Data: <@éâ›ö > 40 E9 E2 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001D1FCC0B5B0, 16 bytes long.
Data: <øWß›ö > F8 57 DF 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D1FCC0B330, 16 bytes long.
Data: <ØWß›ö > D8 57 DF 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D1FCC0B2E0, 16 bytes long.
Data: <P ß›ö > 50 04 DF 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D1FCC0B010, 16 bytes long.
Data: <0 ß›ö > 30 04 DF 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D1FCC0ACA0, 16 bytes long.
Data: <à ß›ö > E0 02 DF 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D1FCC0B420, 16 bytes long.
Data: < ß›ö > 10 04 DF 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D1FCC0B1A0, 16 bytes long.
Data: <p ß›ö > 70 04 DF 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D1FCC0B600, 16 bytes long.
Data: < ÀÝ›ö > 18 C0 DD 9B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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