Task 38644385
| Name | shp2_A20_A14_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND1527_5 |
| Workunit | 31589706 |
| Created | 8 May 2026, 14:29:41 UTC |
| Sent | 8 May 2026, 14:29:43 UTC |
| Report deadline | 13 May 2026, 14:29:43 UTC |
| Received | 9 May 2026, 14:02:02 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 596137 |
| Run time | 1 hours 59 min 29 sec |
| CPU time | 1 hours 56 min 22 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,672.86 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 984.20 MB |
| Peak swap size | 4.25 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
14:03:29 (609924): wrapper (7.9.26016): starting
14:03:29 (609924): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A14_0.pdb
QB_A20_A14_0.xml
QB_A20_A14.inpcrd
QB_A20_A14_input.yaml
QB_A20_A14.pdb
QB_A20_A14.prmtop
QB_A20_A14_sys.xml
run.bat
run.sh
14:03:31 (609924): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:03:31 (609924): 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
16:01:35 (609924): C:/Windows/system32/cmd.exe exited; CPU time 6982.078125
16:01:35 (609924): app exit status: 0x16
16:01:35 (609924): 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: 79295425 bytes.
Dumping objects ->
{3835186} normal block at 0x0000023DD910EED0, 48 bytes long.
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{3835175} normal block at 0x0000023DD910E530, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835164} normal block at 0x0000023DD910E370, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835153} normal block at 0x0000023DD910EDF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835142} normal block at 0x0000023DD75EBC40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835111} normal block at 0x0000023DD91571E0, 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) : {3835098} normal block at 0x0000023DD75E6B20, 8 bytes long.
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{3833953} normal block at 0x0000023DD75E6530, 8 bytes long.
Data: <ðqa×= > F0 71 61 D7 3D 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000023DD75F0DB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023DD75D5B00, 80 bytes long.
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Data: < ._×= > 80 2E 5F D7 3D 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023DD75E6F40, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
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Data: <0._×= > 30 2E 5F D7 3D 02 00 00 00 00 00 00 00 00 00 00
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Data: < ._×= > 08 2E 5F D7 3D 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000023DD75F24D0, 16 bytes long.
Data: <à-_×= > E0 2D 5F D7 3D 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023DD75EBFC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x0000023DD75F1C10, 16 bytes long.
Data: < Z]×= > 98 5A 5D D7 3D 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023DD75E75A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x0000023DD75F2480, 16 bytes long.
Data: <pZ]×= > 70 5A 5D D7 3D 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023DD75F1E40, 16 bytes long.
Data: <HZ]×= > 48 5A 5D D7 3D 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023DD75F1DA0, 16 bytes long.
Data: < Z]×= > 20 5A 5D D7 3D 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023DD75F1D50, 16 bytes long.
Data: <øY]×= > F8 59 5D D7 3D 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023DD75F1F80, 16 bytes long.
Data: <ÐY]×= > D0 59 5D D7 3D 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023DD75F2980, 16 bytes long.
Data: <¨Y]×= > A8 59 5D D7 3D 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023DD75E7A20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x0000023DD75F2840, 16 bytes long.
Data: < Y]×= > 80 59 5D D7 3D 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023DD75D5980, 320 bytes long.
Data: <@(_×= z^×= > 40 28 5F D7 3D 02 00 00 20 7A 5E D7 3D 02 00 00
{272} normal block at 0x0000023DD75F27F0, 16 bytes long.
Data: <À-_×= > C0 2D 5F D7 3D 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023DD75F2660, 16 bytes long.
Data: < -_×= > 98 2D 5F D7 3D 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023DD75E79C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x0000023DD75F2930, 16 bytes long.
Data: <p-_×= > 70 2D 5F D7 3D 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023DD75E7900, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x0000023DD75F22A0, 16 bytes long.
Data: <¸,_×= > B8 2C 5F D7 3D 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023DD75F2750, 16 bytes long.
Data: < ,_×= > 90 2C 5F D7 3D 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000023DD75F23E0, 16 bytes long.
Data: <h,_×= > 68 2C 5F D7 3D 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023DD75F2390, 16 bytes long.
Data: <@,_×= > 40 2C 5F D7 3D 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023DD75F2340, 16 bytes long.
Data: < ,_×= > 18 2C 5F D7 3D 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000023DD75F28E0, 16 bytes long.
Data: <ð+_×= > F0 2B 5F D7 3D 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000023DD75F1BC0, 16 bytes long.
Data: <ÐÂ^×= > D0 C2 5E D7 3D 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000023DD75EC2D0, 40 bytes long.
Data: <À _×= àq Ù= > C0 1B 5F D7 3D 02 00 00 E0 71 15 D9 3D 02 00 00
{258} normal block at 0x0000023DD75F27A0, 16 bytes long.
Data: <Ð+_×= > D0 2B 5F D7 3D 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000023DD75F2B10, 16 bytes long.
Data: <¨+_×= > A8 2B 5F D7 3D 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000023DD75E7C00, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x0000023DD75F20C0, 16 bytes long.
Data: < +_×= > 80 2B 5F D7 3D 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000023DD75F2B80, 992 bytes long.
Data: <À _×= |^×= > C0 20 5F D7 3D 02 00 00 00 7C 5E D7 3D 02 00 00
{90} normal block at 0x0000023DD75E7BA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x0000023DD75E6800, 16 bytes long.
Data: <°¼^×= > B0 BC 5E D7 3D 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x0000023DD75EBCB0, 40 bytes long.
Data: < h^×=  {^×= > 00 68 5E D7 3D 02 00 00 A0 7B 5E D7 3D 02 00 00
{67} normal block at 0x0000023DD75E6030, 16 bytes long.
Data: < ê:¯÷ > 80 EA 3A AF F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023DD75E5EF0, 16 bytes long.
Data: <@é:¯÷ > 40 E9 3A AF F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023DD75E6A30, 16 bytes long.
Data: <øW7¯÷ > F8 57 37 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023DD75E6940, 16 bytes long.
Data: <ØW7¯÷ > D8 57 37 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023DD75E6D50, 16 bytes long.
Data: <P 7¯÷ > 50 04 37 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023DD75E60D0, 16 bytes long.
Data: <0 7¯÷ > 30 04 37 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000023DD75E6210, 16 bytes long.
Data: <à 7¯÷ > E0 02 37 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000023DD75E6BC0, 16 bytes long.
Data: < 7¯÷ > 10 04 37 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000023DD75E6DF0, 16 bytes long.
Data: <p 7¯÷ > 70 04 37 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000023DD75E61C0, 16 bytes long.
Data: < À5¯÷ > 18 C0 35 AF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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