Task 38642297
| Name | p38_3_A08_A20_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND2852_1 |
| Workunit | 31589010 |
| Created | 6 May 2026, 14:04:05 UTC |
| Sent | 6 May 2026, 14:04:07 UTC |
| Report deadline | 11 May 2026, 14:04:07 UTC |
| Received | 8 May 2026, 7:26:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 598374 |
| Run time | 1 days 16 hours 22 min 53 sec |
| CPU time | 1 days 14 hours 35 min 59 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 10,948.71 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 701.77 MB |
| Peak swap size | 6.85 GB |
| Peak disk usage | 4.19 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(null) nelze spustit.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:55:42 (4472): wrapper (7.9.26016): starting
16:55:42 (4472): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A20_0.pdb
QB_A08_A20_0.xml
QB_A08_A20.inpcrd
QB_A08_A20_input.yaml
QB_A08_A20.pdb
QB_A08_A20.prmtop
QB_A08_A20_sys.xml
run.bat
run.sh
16:56:00 (4472): Library/usr/bin/tar.exe exited; CPU time 0.593750
16:56:01 (4472): 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\16\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\16\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\16\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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\16\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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
09:24:57 (4472): C:/Windows/system32/cmd.exe exited; CPU time 138958.921875
09:24:57 (4472): app exit status: 0x16
09:24:57 (4472): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 2280207337 bytes.
Dumping objects ->
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{3835653} normal block at 0x0000017869A04FD0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835642} normal block at 0x0000017869A04EF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835631} normal block at 0x0000017869A04E80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835620} normal block at 0x0000017869A04B00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835589} normal block at 0x000001786B7B8170, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835578} normal block at 0x000001786B6CEDD0, 235 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) : {3835574} normal block at 0x00000178699FD290, 8 bytes long.
Data: < ñix > 00 00 F1 69 78 01 00 00
{3834747} normal block at 0x0000017869A041C0, 235 bytes long.
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Data: <@מix > 40 D7 9E 69 78 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000178699F0B30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000178699F22E0, 80 bytes long.
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Data: < h ix > 08 68 A0 69 78 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000017869A05610, 16 bytes long.
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{290} normal block at 0x0000017869A04B70, 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 0x0000017869A064C0, 16 bytes long.
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{288} normal block at 0x00000178699FF760, 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 0x0000017869A055C0, 16 bytes long.
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{284} normal block at 0x0000017869A06290, 16 bytes long.
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{283} normal block at 0x0000017869A06470, 16 bytes long.
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{281} normal block at 0x0000017869A06380, 16 bytes long.
Data: < Ÿix > 88 06 9F 69 78 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000178699FFCA0, 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 0x0000017869A05FC0, 16 bytes long.
Data: <` Ÿix > 60 06 9F 69 78 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000178699F0660, 320 bytes long.
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{276} normal block at 0x0000017869A06240, 16 bytes long.
Data: < g ix > 98 67 A0 69 78 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000017869A00240, 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 0x0000017869A063D0, 16 bytes long.
Data: <pg ix > 70 67 A0 69 78 01 00 00 00 00 00 00 00 00 00 00
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Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
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Data: <hf ix > 68 66 A0 69 78 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000017869A05DE0, 16 bytes long.
Data: <@f ix > 40 66 A0 69 78 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000017869A061A0, 16 bytes long.
Data: < f ix > 18 66 A0 69 78 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000017869A057F0, 16 bytes long.
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{264} normal block at 0x0000017869A04F60, 40 bytes long.
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{263} normal block at 0x0000017869A061F0, 16 bytes long.
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{262} normal block at 0x0000017869A05B60, 16 bytes long.
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{261} normal block at 0x00000178699FFDC0, 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 0x0000017869A05C50, 16 bytes long.
Data: < e ix > 80 65 A0 69 78 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000017869A06580, 992 bytes long.
Data: <P\ ix ÀýŸix > 50 5C A0 69 78 01 00 00 C0 FD 9F 69 78 01 00 00
{95} normal block at 0x00000178699FFB20, 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 0x00000178699FD240, 16 bytes long.
Data: <0åžix > 30 E5 9E 69 78 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x00000178699EE530, 40 bytes long.
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{71} normal block at 0x00000178699FD650, 16 bytes long.
Data: <@é­@ö > 40 E9 AD 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000178699FE000, 16 bytes long.
Data: <øWª@ö > F8 57 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000178699FD510, 16 bytes long.
Data: <ØWª@ö > D8 57 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000178699FD0B0, 16 bytes long.
Data: <P ª@ö > 50 04 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000178699FDF60, 16 bytes long.
Data: <0 ª@ö > 30 04 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000178699FDBF0, 16 bytes long.
Data: <à ª@ö > E0 02 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000178699FDC90, 16 bytes long.
Data: < ª@ö > 10 04 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000178699FDE70, 16 bytes long.
Data: <p ª@ö > 70 04 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000178699FD560, 16 bytes long.
Data: < À¨@ö > 18 C0 A8 40 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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