Task 38596086
| Name | TYK2_A10_A04_r0_4-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND7340_0 |
| Workunit | 31552179 |
| Created | 24 Mar 2026, 11:02:12 UTC |
| Sent | 24 Mar 2026, 11:02:21 UTC |
| Report deadline | 29 Mar 2026, 11:02:21 UTC |
| Received | 24 Mar 2026, 11:07:12 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 598601 |
| Run time | 2 min 41 sec |
| CPU time | 33 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,989.75 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 572.83 MB |
| Peak swap size | 5.04 GB |
| Peak disk usage | 2.03 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Det g�r inte att k�ra (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:04:15 (8504): wrapper (7.9.26016): starting
12:04:15 (8504): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A04_0.pdb
QB_A10_A04_0.xml
QB_A10_A04.inpcrd
QB_A10_A04_input.yaml
QB_A10_A04.pdb
QB_A10_A04.prmtop
QB_A10_A04_sys.xml
run.bat
run.sh
12:04:17 (8504): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:04:17 (8504): 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\12\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\12\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\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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\12\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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
12:05:11 (8504): C:/Windows/system32/cmd.exe exited; CPU time 33.687500
12:05:11 (8504): app exit status: 0x16
12:05:11 (8504): 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: 912965 bytes.
Dumping objects ->
{3835203} normal block at 0x0000021CF1340270, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835192} normal block at 0x0000021CF13402E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835181} normal block at 0x0000021CF1340580, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835170} normal block at 0x0000021CEF616F00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835159} normal block at 0x0000021CEF6174B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835128} normal block at 0x0000021CF1387F10, 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) : {3835115} normal block at 0x0000021CEF60E440, 8 bytes long.
Data: < ±ï > 00 00 B1 EF 1C 02 00 00
{3833957} normal block at 0x0000021CEF60DE50, 8 bytes long.
Data: < Añ > 00 7F 41 F1 1C 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021CEF604C10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000021CEF605C30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x0000021CEF619370, 16 bytes long.
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Data: < žaï > 10 9E 61 EF 1C 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000021CEF6151A0, 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: <è aï > E8 9D 61 EF 1C 02 00 00 00 00 00 00 00 00 00 00
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Data: <À aï > C0 9D 61 EF 1C 02 00 00 00 00 00 00 00 00 00 00
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Data: < aï > 98 9D 61 EF 1C 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000021CEF619730, 16 bytes long.
Data: <p aï > 70 9D 61 EF 1C 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000021CEF616F70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x0000021CEF619230, 16 bytes long.
Data: < :`ï > 88 3A 60 EF 1C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000021CEF6147E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x0000021CEF6197D0, 16 bytes long.
Data: <`:`ï > 60 3A 60 EF 1C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021CEF619780, 16 bytes long.
Data: <8:`ï > 38 3A 60 EF 1C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021CEF619500, 16 bytes long.
Data: < :`ï > 10 3A 60 EF 1C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021CEF619460, 16 bytes long.
Data: <è9`ï > E8 39 60 EF 1C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021CEF6194B0, 16 bytes long.
Data: <À9`ï > C0 39 60 EF 1C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021CEF6190F0, 16 bytes long.
Data: < 9`ï > 98 39 60 EF 1C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000021CEF614D80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x0000021CEF618C90, 16 bytes long.
Data: <p9`ï > 70 39 60 EF 1C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021CEF603970, 320 bytes long.
Data: < Œaï Maï > 90 8C 61 EF 1C 02 00 00 80 4D 61 EF 1C 02 00 00
{274} normal block at 0x0000021CEF619820, 16 bytes long.
Data: <P aï > 50 9D 61 EF 1C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021CEF619550, 16 bytes long.
Data: <( aï > 28 9D 61 EF 1C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021CEF6148A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x0000021CEF618DD0, 16 bytes long.
Data: < aï > 00 9D 61 EF 1C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000021CEF614FC0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x0000021CEF619190, 16 bytes long.
Data: <Hœaï > 48 9C 61 EF 1C 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000021CEF6191E0, 16 bytes long.
Data: < œaï > 20 9C 61 EF 1C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021CEF618D80, 16 bytes long.
Data: <ø›aï > F8 9B 61 EF 1C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000021CEF619AA0, 16 bytes long.
Data: <Лaï > D0 9B 61 EF 1C 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000021CEF6190A0, 16 bytes long.
Data: <¨›aï > A8 9B 61 EF 1C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021CEF619690, 16 bytes long.
Data: < ›aï > 80 9B 61 EF 1C 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000021CEF618BF0, 16 bytes long.
Data: <Àpaï > C0 70 61 EF 1C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000021CEF6170C0, 40 bytes long.
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{260} normal block at 0x0000021CEF618BA0, 16 bytes long.
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{259} normal block at 0x0000021CEF619050, 16 bytes long.
Data: <8›aï > 38 9B 61 EF 1C 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000021CEF615140, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x0000021CEF618FB0, 16 bytes long.
Data: < ›aï > 10 9B 61 EF 1C 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000021CEF619B10, 992 bytes long.
Data: <° aï @Qaï > B0 8F 61 EF 1C 02 00 00 40 51 61 EF 1C 02 00 00
{92} normal block at 0x0000021CEF614540, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x0000021CEF60E800, 16 bytes long.
Data: < uaï > 20 75 61 EF 1C 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000021CEF617520, 40 bytes long.
Data: < è`ï @Eaï > 00 E8 60 EF 1C 02 00 00 40 45 61 EF 1C 02 00 00
{69} normal block at 0x0000021CEF60E8A0, 16 bytes long.
Data: < ê(8ö > 80 EA 28 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000021CEF60E850, 16 bytes long.
Data: <@é(8ö > 40 E9 28 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000021CEF60E210, 16 bytes long.
Data: <øW%8ö > F8 57 25 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000021CEF60E940, 16 bytes long.
Data: <ØW%8ö > D8 57 25 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000021CEF60E120, 16 bytes long.
Data: <P %8ö > 50 04 25 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000021CEF60E1C0, 16 bytes long.
Data: <0 %8ö > 30 04 25 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000021CEF60DC70, 16 bytes long.
Data: <à %8ö > E0 02 25 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000021CEF60E030, 16 bytes long.
Data: < %8ö > 10 04 25 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000021CEF60E8F0, 16 bytes long.
Data: <p %8ö > 70 04 25 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000021CEF60E5D0, 16 bytes long.
Data: < À#8ö > 18 C0 23 38 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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