Task 38596108
| Name | TYK2_A12_A05_r0_1-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND9738_0 |
| Workunit | 31552196 |
| Created | 24 Mar 2026, 11:03:38 UTC |
| Sent | 24 Mar 2026, 11:03:42 UTC |
| Report deadline | 29 Mar 2026, 11:03:42 UTC |
| Received | 24 Mar 2026, 11:08:10 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 649656 |
| Run time | 1 min 27 sec |
| CPU time | 33 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 36,531.69 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 575.92 MB |
| Peak swap size | 9.89 GB |
| Peak disk usage | 1.52 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:04:37 (8240): wrapper (7.9.26016): starting
12:04:37 (8240): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A05_0.pdb
QB_A12_A05_0.xml
QB_A12_A05.inpcrd
QB_A12_A05_input.yaml
QB_A12_A05.pdb
QB_A12_A05.prmtop
QB_A12_A05_sys.xml
run.bat
run.sh
12:04:38 (8240): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:04:38 (8240): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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 "X:\BOINC_Data\02_9002\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "X:\BOINC_Data\02_9002\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "X:\BOINC_Data\02_9002\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "X:\BOINC_Data\02_9002\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "X:\BOINC_Data\02_9002\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\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
12:05:19 (8240): C:/Windows/system32/cmd.exe exited; CPU time 33.187500
12:05:19 (8240): app exit status: 0x16
12:05:19 (8240): called boinc_finish(195)
0 bytes in 0 Free Blocks.
646 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: 1093721 bytes.
Dumping objects ->
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{3835672} normal block at 0x000002223B960470, 48 bytes long.
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{3835661} normal block at 0x000002223B960400, 48 bytes long.
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{3835650} normal block at 0x000002223B95FEC0, 48 bytes long.
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Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F
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Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835597} normal block at 0x000002223D78F010, 195 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) : {3835594} normal block at 0x000002223B92F590, 8 bytes long.
Data: < á;" > 00 00 E1 3B 22 02 00 00
{3834756} normal block at 0x000002223D78DB10, 195 bytes long.
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Data: < ÷‘;" > 80 F7 91 3B 22 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002223B927410, 260 bytes long.
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{295} normal block at 0x000002223B926180, 80 bytes long.
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{288} normal block at 0x000002223B93A740, 16 bytes long.
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{287} normal block at 0x000002223B934E10, 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 0x000002223B93B500, 16 bytes long.
Data: <ø>’;" > F8 3E 92 3B 22 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002223B937BF0, 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 0x000002223B93AD30, 16 bytes long.
Data: <Ð>’;" > D0 3E 92 3B 22 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002223B93B0A0, 16 bytes long.
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{281} normal block at 0x000002223B93B050, 16 bytes long.
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{280} normal block at 0x000002223B93A8D0, 16 bytes long.
Data: <X>’;" > 58 3E 92 3B 22 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002223B93AF10, 16 bytes long.
Data: <0>’;" > 30 3E 92 3B 22 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002223B93AB50, 16 bytes long.
Data: < >’;" > 08 3E 92 3B 22 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002223B937B30, 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 0x000002223B93A7E0, 16 bytes long.
Data: <à=’;" > E0 3D 92 3B 22 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002223B923DE0, 320 bytes long.
Data: <৓;" 0{“;" > E0 A7 93 3B 22 02 00 00 30 7B 93 3B 22 02 00 00
{274} normal block at 0x000002223B93ABF0, 16 bytes long.
Data: <ð¸“;" > F0 B8 93 3B 22 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002223B93AB00, 16 bytes long.
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{272} normal block at 0x000002223B937650, 32 bytes long.
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{271} normal block at 0x000002223B93A790, 16 bytes long.
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{270} normal block at 0x000002223B9375F0, 32 bytes long.
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{269} normal block at 0x000002223B93AAB0, 16 bytes long.
Data: <è·“;" > E8 B7 93 3B 22 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002223B93ADD0, 16 bytes long.
Data: <À·“;" > C0 B7 93 3B 22 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002223B93B3C0, 16 bytes long.
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{266} normal block at 0x000002223B93AA60, 16 bytes long.
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{265} normal block at 0x000002223B93B370, 16 bytes long.
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{264} normal block at 0x000002223B93B320, 16 bytes long.
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{262} normal block at 0x000002223B93B5F0, 16 bytes long.
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{261} normal block at 0x000002223B9348D0, 40 bytes long.
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{260} normal block at 0x000002223B93B000, 16 bytes long.
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{259} normal block at 0x000002223B93AEC0, 16 bytes long.
Data: <ض“;" > D8 B6 93 3B 22 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002223B937590, 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 0x000002223B93A880, 16 bytes long.
Data: <°¶“;" > B0 B6 93 3B 22 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002223B93B6B0, 992 bytes long.
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{92} normal block at 0x000002223B937AD0, 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 0x000002223B92F310, 16 bytes long.
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{90} normal block at 0x000002223B934EF0, 40 bytes long.
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{69} normal block at 0x000002223B92F900, 16 bytes long.
Data: < ê ¶ö > 80 EA 98 B6 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002223B92F680, 16 bytes long.
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{67} normal block at 0x000002223B92F2C0, 16 bytes long.
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{66} normal block at 0x000002223B92F220, 16 bytes long.
Data: <ØW•¶ö > D8 57 95 B6 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002223B92FBD0, 16 bytes long.
Data: <P •¶ö > 50 04 95 B6 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002223B92F860, 16 bytes long.
Data: <0 •¶ö > 30 04 95 B6 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002223B92F4F0, 16 bytes long.
Data: <à •¶ö > E0 02 95 B6 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002223B92EF00, 16 bytes long.
Data: < •¶ö > 10 04 95 B6 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002223B92FE00, 16 bytes long.
Data: <p •¶ö > 70 04 95 B6 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002223B92F810, 16 bytes long.
Data: < À“¶ö > 18 C0 93 B6 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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