Task 38644761
| Name | shp2_A18_A04_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9035_7 |
| Workunit | 31589683 |
| Created | 9 May 2026, 12:38:40 UTC |
| Sent | 9 May 2026, 12:38:43 UTC |
| Report deadline | 14 May 2026, 12:38:43 UTC |
| Received | 9 May 2026, 14:16:48 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 596137 |
| Run time | 2 min 50 sec |
| CPU time | 1 min 23 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 | 715.97 MB |
| Peak swap size | 3.96 GB |
| Peak disk usage | 2.81 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>
16:15:00 (614040): wrapper (7.9.26016): starting
16:15:00 (614040): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A04_0.pdb
QB_A18_A04_0.xml
QB_A18_A04.inpcrd
QB_A18_A04_input.yaml
QB_A18_A04.pdb
QB_A18_A04.prmtop
QB_A18_A04_sys.xml
run.bat
run.sh
16:15:02 (614040): Library/usr/bin/tar.exe exited; CPU time 0.031250
16:15:02 (614040): 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
16:16:36 (614040): C:/Windows/system32/cmd.exe exited; CPU time 83.250000
16:16:36 (614040): app exit status: 0x16
16:16:36 (614040): 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: 999203 bytes.
Dumping objects ->
{3835186} normal block at 0x00000238A7EA5E60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835175} normal block at 0x00000238A7EA5A70, 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 0x00000238A7EA6480, 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 0x00000238A7EA6410, 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 0x00000238A61FB100, 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 0x00000238A7DBB150, 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 0x00000238A61F6530, 8 bytes long.
Data: < ¦8 > 00 00 1D A6 38 02 00 00
{3833953} normal block at 0x00000238A61F6EE0, 8 bytes long.
Data: <0[&¦8 > 30 5B 26 A6 38 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000238A6201020, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000238A61EAD90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x00000238A6202650, 16 bytes long.
Data: <X6 ¦8 > 58 36 20 A6 38 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000238A62027E0, 16 bytes long.
Data: <06 ¦8 > 30 36 20 A6 38 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000238A61FCA70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x00000238A6202600, 16 bytes long.
Data: < 6 ¦8 > 08 36 20 A6 38 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000238A62026F0, 16 bytes long.
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{287} normal block at 0x00000238A6202CE0, 16 bytes long.
Data: <¸5 ¦8 > B8 35 20 A6 38 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000238A6202010, 16 bytes long.
Data: < 5 ¦8 > 90 35 20 A6 38 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000238A61FB1E0, 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 0x00000238A6202EC0, 16 bytes long.
Data: <XÄ ¦8 > 58 C4 1F A6 38 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000238A61FCBF0, 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 0x00000238A62025B0, 16 bytes long.
Data: <0Ä ¦8 > 30 C4 1F A6 38 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000238A6202560, 16 bytes long.
Data: < Ä ¦8 > 08 C4 1F A6 38 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000238A62024C0, 16 bytes long.
Data: <àà ¦8 > E0 C3 1F A6 38 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000238A6202470, 16 bytes long.
Data: <¸Ã ¦8 > B8 C3 1F A6 38 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000238A6202E20, 16 bytes long.
Data: < Ã ¦8 > 90 C3 1F A6 38 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000238A6202420, 16 bytes long.
Data: <hà ¦8 > 68 C3 1F A6 38 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000238A61FD1F0, 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 0x00000238A62023D0, 16 bytes long.
Data: <@Ã ¦8 > 40 C3 1F A6 38 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000238A61FC340, 320 bytes long.
Data: <Ð# ¦8 ðÑ ¦8 > D0 23 20 A6 38 02 00 00 F0 D1 1F A6 38 02 00 00
{272} normal block at 0x00000238A6202790, 16 bytes long.
Data: <p5 ¦8 > 70 35 20 A6 38 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000238A6202380, 16 bytes long.
Data: <H5 ¦8 > 48 35 20 A6 38 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000238A61FD190, 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 0x00000238A62028D0, 16 bytes long.
Data: < 5 ¦8 > 20 35 20 A6 38 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000238A61FC530, 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 0x00000238A62021A0, 16 bytes long.
Data: <h4 ¦8 > 68 34 20 A6 38 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000238A6202AB0, 16 bytes long.
Data: <@4 ¦8 > 40 34 20 A6 38 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000238A6202DD0, 16 bytes long.
Data: < 4 ¦8 > 18 34 20 A6 38 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000238A6202150, 16 bytes long.
Data: <ð3 ¦8 > F0 33 20 A6 38 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000238A6202D30, 16 bytes long.
Data: <È3 ¦8 > C8 33 20 A6 38 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000238A6202880, 16 bytes long.
Data: < 3 ¦8 > A0 33 20 A6 38 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000238A6202C90, 16 bytes long.
Data: <p± ¦8 > 70 B1 1F A6 38 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000238A61FB170, 40 bytes long.
Data: < , ¦8 P±Û§8 > 90 2C 20 A6 38 02 00 00 50 B1 DB A7 38 02 00 00
{258} normal block at 0x00000238A6202A10, 16 bytes long.
Data: < 3 ¦8 > 80 33 20 A6 38 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000238A6202C40, 16 bytes long.
Data: <X3 ¦8 > 58 33 20 A6 38 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000238A61FD130, 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 0x00000238A6201F70, 16 bytes long.
Data: <03 ¦8 > 30 33 20 A6 38 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000238A6203330, 992 bytes long.
Data: <p ¦8 0Ñ ¦8 > 70 1F 20 A6 38 02 00 00 30 D1 1F A6 38 02 00 00
{90} normal block at 0x00000238A61FCC50, 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 0x00000238A61F6E40, 16 bytes long.
Data: <P ¦8 > 50 B2 1F A6 38 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x00000238A61FB250, 40 bytes long.
Data: <@n ¦8 PÌ ¦8 > 40 6E 1F A6 38 02 00 00 50 CC 1F A6 38 02 00 00
{67} normal block at 0x00000238A61F68A0, 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 0x00000238A61F6710, 16 bytes long.
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{65} normal block at 0x00000238A61F64E0, 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 0x00000238A61F6A80, 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 0x00000238A61F6DA0, 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 0x00000238A61F6D50, 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 0x00000238A61F6490, 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 0x00000238A61F6BC0, 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 0x00000238A61F65D0, 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 0x00000238A61F6940, 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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