Task 38643377
| Name | shp2_A12_A04_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8739_2 |
| Workunit | 31589658 |
| Created | 7 May 2026, 13:05:53 UTC |
| Sent | 7 May 2026, 13:05:58 UTC |
| Report deadline | 12 May 2026, 13:05:58 UTC |
| Received | 7 May 2026, 13:46:54 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 613630 |
| Run time | 33 min 4 sec |
| CPU time | 28 min 18 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 53,036.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 940.16 MB |
| Peak swap size | 7.41 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
06:13:22 (13880): wrapper (7.9.26016): starting
06:13:22 (13880): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A04_0.pdb
QB_A12_A04_0.xml
QB_A12_A04.inpcrd
QB_A12_A04_input.yaml
QB_A12_A04.pdb
QB_A12_A04.prmtop
QB_A12_A04_sys.xml
run.bat
run.sh
06:13:24 (13880): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:13:24 (13880): 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\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\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\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\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\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\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\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\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\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
06:45:33 (13880): C:/Windows/system32/cmd.exe exited; CPU time 1698.515625
06:45:33 (13880): app exit status: 0x16
06:45:33 (13880): called boinc_finish(195)
0 bytes in 0 Free Blocks.
566 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: 25146665 bytes.
Dumping objects ->
{3835649} normal block at 0x000001A45CA81EC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835638} normal block at 0x000001A45ACA1F00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835627} normal block at 0x000001A45ACA1E90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835616} normal block at 0x000001A45ACA1DB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835605} normal block at 0x000001A45ACA1CD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835574} normal block at 0x000001A45C9DA480, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835563} normal block at 0x000001A45C950730, 155 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) : {3835560} normal block at 0x000001A45AC9AEF0, 8 bytes long.
Data: < 0[¤ > 00 00 30 5B A4 01 00 00
{3834734} normal block at 0x000001A45C9501F0, 155 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000001A45AC9AEA0, 8 bytes long.
Data: <P ÊZ¤ > 50 16 CA 5A A4 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001A45AC8FB20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001A45AC96170, 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 0x000001A45ACA2ED0, 16 bytes long.
Data: <ø=ÊZ¤ > F8 3D CA 5A A4 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001A45ACA3830, 16 bytes long.
Data: <Ð=ÊZ¤ > D0 3D CA 5A A4 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001A45AC9CB10, 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 0x000001A45ACA3740, 16 bytes long.
Data: <¨=ÊZ¤ > A8 3D CA 5A A4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A45ACA36F0, 16 bytes long.
Data: < =ÊZ¤ > 80 3D CA 5A A4 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A45ACA2CF0, 16 bytes long.
Data: <X=ÊZ¤ > 58 3D CA 5A A4 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A45ACA36A0, 16 bytes long.
Data: <0=ÊZ¤ > 30 3D CA 5A A4 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001A45ACA2050, 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 0x000001A45ACA3650, 16 bytes long.
Data: <(ÿÈZ¤ > 28 FF C8 5A A4 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A45AC9CA50, 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 0x000001A45ACA3510, 16 bytes long.
Data: < ÿÈZ¤ > 00 FF C8 5A A4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A45ACA3100, 16 bytes long.
Data: <ØþÈZ¤ > D8 FE C8 5A A4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A45ACA38D0, 16 bytes long.
Data: <°þÈZ¤ > B0 FE C8 5A A4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A45ACA3290, 16 bytes long.
Data: < þÈZ¤ > 88 FE C8 5A A4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A45ACA34C0, 16 bytes long.
Data: <`þÈZ¤ > 60 FE C8 5A A4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A45ACA3470, 16 bytes long.
Data: <8þÈZ¤ > 38 FE C8 5A A4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A45AC9C870, 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 0x000001A45ACA3420, 16 bytes long.
Data: < þÈZ¤ > 10 FE C8 5A A4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A45AC8FE10, 320 bytes long.
Data: < 4ÊZ¤ pÈÉZ¤ > 20 34 CA 5A A4 01 00 00 70 C8 C9 5A A4 01 00 00
{277} normal block at 0x000001A45ACA3600, 16 bytes long.
Data: < =ÊZ¤ > 10 3D CA 5A A4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A45ACA3A10, 16 bytes long.
Data: <è<ÊZ¤ > E8 3C CA 5A A4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A45AC9C9F0, 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 0x000001A45ACA3330, 16 bytes long.
Data: <À<ÊZ¤ > C0 3C CA 5A A4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A45AC9D530, 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 0x000001A45ACA2E80, 16 bytes long.
Data: < <ÊZ¤ > 08 3C CA 5A A4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A45ACA37E0, 16 bytes long.
Data: <à;ÊZ¤ > E0 3B CA 5A A4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A45ACA2C00, 16 bytes long.
Data: <¸;ÊZ¤ > B8 3B CA 5A A4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A45ACA33D0, 16 bytes long.
Data: < ;ÊZ¤ > 90 3B CA 5A A4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A45ACA3240, 16 bytes long.
Data: <h;ÊZ¤ > 68 3B CA 5A A4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A45ACA2C50, 16 bytes long.
Data: <@;ÊZ¤ > 40 3B CA 5A A4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A45ACA32E0, 16 bytes long.
Data: < "ÊZ¤ > 10 22 CA 5A A4 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A45ACA2210, 40 bytes long.
Data: <à2ÊZ¤ ¤ \¤ > E0 32 CA 5A A4 01 00 00 80 A4 9D 5C A4 01 00 00
{263} normal block at 0x000001A45ACA2CA0, 16 bytes long.
Data: < ;ÊZ¤ > 20 3B CA 5A A4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A45ACA3380, 16 bytes long.
Data: <ø:ÊZ¤ > F8 3A CA 5A A4 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001A45AC9CD50, 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 0x000001A45ACA30B0, 16 bytes long.
Data: <Ð:ÊZ¤ > D0 3A CA 5A A4 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001A45ACA3AD0, 992 bytes long.
Data: <°0ÊZ¤ PÍÉZ¤ > B0 30 CA 5A A4 01 00 00 50 CD C9 5A A4 01 00 00
{95} normal block at 0x000001A45AC9CCF0, 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 0x000001A45AC9AD60, 16 bytes long.
Data: <àÂÈZ¤ > E0 C2 C8 5A A4 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001A45AC8C2E0, 40 bytes long.
Data: <`­ÉZ¤ ðÌÉZ¤ > 60 AD C9 5A A4 01 00 00 F0 CC C9 5A A4 01 00 00
{72} normal block at 0x000001A45AC9ACC0, 16 bytes long.
Data: < ê);÷ > 80 EA 29 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001A45AC9B120, 16 bytes long.
Data: <@é);÷ > 40 E9 29 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001A45AC9B5D0, 16 bytes long.
Data: <øW&;÷ > F8 57 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001A45AC9A900, 16 bytes long.
Data: <ØW&;÷ > D8 57 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A45AC9AC20, 16 bytes long.
Data: <P &;÷ > 50 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A45AC9B3F0, 16 bytes long.
Data: <0 &;÷ > 30 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A45AC9B2B0, 16 bytes long.
Data: <à &;÷ > E0 02 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A45AC9ABD0, 16 bytes long.
Data: < &;÷ > 10 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A45AC9A9F0, 16 bytes long.
Data: <p &;÷ > 70 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001A45AC9A8B0, 16 bytes long.
Data: < À$;÷ > 18 C0 24 3B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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