Task 38580432
| Name | JNK1_A38_A37_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND9186_0 |
| Workunit | 31545257 |
| Created | 11 Dec 2025, 14:34:30 UTC |
| Sent | 11 Dec 2025, 14:34:41 UTC |
| Report deadline | 16 Dec 2025, 14:34:41 UTC |
| Received | 16 Dec 2025, 10:23:16 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 609629 |
| Run time | 1 days 23 hours 30 min 43 sec |
| CPU time | 2 min 3 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,533.29 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 428.95 MB |
| Peak swap size | 18.30 GB |
| Peak disk usage | 4.84 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
08:55:13 (16060): wrapper (7.9.26016): starting
08:55:13 (16060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A37_0.pdb
QB_A38_A37_0.xml
QB_A38_A37_equil.pdb
QB_A38_A37.inpcrd
QB_A38_A37_input.yaml
QB_A38_A37_mdlambda.pdb
QB_A38_A37_min.pdb
QB_A38_A37_npt.pdb
QB_A38_A37_out_merged_nowater.pdb
QB_A38_A37.pdb
QB_A38_A37.prmtop
QB_A38_A37_sys.xml
QB_A38_A37_therm.pdb
run.bat
run.sh
08:55:24 (16060): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:55:24 (16060): 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\87\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\87\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.
11:07:13 (18152): wrapper (7.9.26016): starting
11:07:13 (18152): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\87\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
12:18:02 (17732): wrapper (7.9.26016): starting
12:18:02 (17732): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A37_0.pdb
QB_A38_A37_0.xml
QB_A38_A37_equil.pdb
QB_A38_A37.inpcrd
QB_A38_A37_input.yaml
QB_A38_A37_mdlambda.pdb
QB_A38_A37_min.pdb
QB_A38_A37_npt.pdb
QB_A38_A37_out_merged_nowater.pdb
QB_A38_A37.pdb
QB_A38_A37.prmtop
QB_A38_A37_sys.xml
QB_A38_A37_therm.pdb
run.bat
run.sh
12:18:10 (17732): Library/usr/bin/tar.exe exited; CPU time 0.234375
12:18:16 (17732): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\87\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "C:\ProgramData\BOINC\slots\87\Lib\site-packages\atom_openmm\openmm_async_re.py", line 432, in __init__
replica = OMMReplicaATM(i, self.basename, self.service_worker, self.logger, self.keywords)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\87\Lib\site-packages\atom_openmm\ommreplica.py", line 41, in __init__
self.load_checkpoint()
File "C:\ProgramData\BOINC\slots\87\Lib\site-packages\atom_openmm\ommreplica.py", line 79, in load_checkpoint
self.worker.simulation.loadState(ckptfile)
File "C:\ProgramData\BOINC\slots\87\Lib\site-packages\openmm\app\simulation.py", line 363, in loadState
self.context.setState(mm.XmlSerializer.deserialize(xml))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\87\Lib\site-packages\openmm\openmm.py", line 19618, in deserialize
raise ValueError("Invalid input string")
ValueError: Invalid input string
During handling of the above exception, another exception occurred:
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\87\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\87\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\87\Lib\site-packages\atom_openmm\openmm_async_re.py", line 434, in __init__
self._exit("Error when creating replica.")
File "C:\ProgramData\BOINC\slots\87\Lib\site-packages\atom_openmm\async_re.py", line 69, in _exit
self.checkpointJob()
File "C:\ProgramData\BOINC\slots\87\Lib\site-packages\atom_openmm\openmm_async_re.py", line 48, in checkpointJob
self.update_state_of_replica(repl)
File "C:\ProgramData\BOINC\slots\87\Lib\site-packages\atom_openmm\openmm_async_re.py", line 86, in update_state_of_replica
stateid = self.status[repl]['stateid_current']
^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\87\Lib\site-packages\atom_openmm\async_re.py", line 131, in __getattribute__
return object.__getattribute__(self,name)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
AttributeError: 'openmm_job_RBFE' object has no attribute 'status'
12:21:18 (17732): C:/Windows/system32/cmd.exe exited; CPU time 122.843750
12:21:18 (17732): app exit status: 0x16
12:21:18 (17732): called boinc_finish(195)
0 bytes in 0 Free Blocks.
616 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: 2406183 bytes.
Dumping objects ->
{3849993} normal block at 0x00000273B5640B20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849982} normal block at 0x00000273B5640E30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849971} normal block at 0x00000273B5641610, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849960} normal block at 0x00000273B5641760, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849949} normal block at 0x00000273B56415A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849918} normal block at 0x00000273B5946890, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849907} normal block at 0x00000273B3B43E10, 180 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) : {3849903} normal block at 0x00000273B3A6B8C0, 8 bytes long.
Data: < ¢³s > 00 00 A2 B3 73 02 00 00
{3849257} normal block at 0x00000273B3B43780, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3848630} normal block at 0x00000273B3A6B2D0, 8 bytes long.
Data: <€ë¥³s > 80 EB A5 B3 73 02 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000273B3A74B80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000273B3A5B700, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x00000273B3A76700, 16 bytes long.
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Data: <Ðr§³s > D0 72 A7 B3 73 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000273B3A71790, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x00000273B3A766B0, 16 bytes long.
Data: <¨r§³s > A8 72 A7 B3 73 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000273B3A75C60, 16 bytes long.
Data: <€r§³s > 80 72 A7 B3 73 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000273B3A76750, 16 bytes long.
Data: <Xr§³s > 58 72 A7 B3 73 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000273B3A76930, 16 bytes long.
Data: <0r§³s > 30 72 A7 B3 73 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000273B3A6FD90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x00000273B3A76660, 16 bytes long.
Data: <È §³s > C8 0F A7 B3 73 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000273B3A71610, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x00000273B3A75F30, 16 bytes long.
Data: <  §³s > A0 0F A7 B3 73 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000273B3A75EE0, 16 bytes long.
Data: <x §³s > 78 0F A7 B3 73 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000273B3A76890, 16 bytes long.
Data: <P §³s > 50 0F A7 B3 73 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000273B3A76610, 16 bytes long.
Data: <( §³s > 28 0F A7 B3 73 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000273B3A75DA0, 16 bytes long.
Data: < §³s > 00 0F A7 B3 73 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000273B3A763E0, 16 bytes long.
Data: <Ø §³s > D8 0E A7 B3 73 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000273B3A71F10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x00000273B3A765C0, 16 bytes long.
Data: <° §³s > B0 0E A7 B3 73 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000273B3A70EB0, 320 bytes long.
Data: <Àe§³s §³s > C0 65 A7 B3 73 02 00 00 10 1F A7 B3 73 02 00 00
{269} normal block at 0x00000273B3A76520, 16 bytes long.
Data: < r§³s > 10 72 A7 B3 73 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000273B3A761B0, 16 bytes long.
Data: <èq§³s > E8 71 A7 B3 73 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000273B3A719D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x00000273B3A76A70, 16 bytes long.
Data: <Àq§³s > C0 71 A7 B3 73 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000273B3A71D30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x00000273B3A764D0, 16 bytes long.
Data: < q§³s > 08 71 A7 B3 73 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000273B3A76A20, 16 bytes long.
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{262} normal block at 0x00000273B3A76070, 16 bytes long.
Data: <¸p§³s > B8 70 A7 B3 73 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000273B3A76020, 16 bytes long.
Data: <p§³s > 90 70 A7 B3 73 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000273B3A76AC0, 16 bytes long.
Data: <hp§³s > 68 70 A7 B3 73 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000273B3A76390, 16 bytes long.
Data: <@p§³s > 40 70 A7 B3 73 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000273B3A76480, 16 bytes long.
Data: <Àÿ¦³s > C0 FF A6 B3 73 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000273B3A6FFC0, 40 bytes long.
Data: <€d§³s h”µs > 80 64 A7 B3 73 02 00 00 90 68 94 B5 73 02 00 00
{255} normal block at 0x00000273B3A75C10, 16 bytes long.
Data: < p§³s > 20 70 A7 B3 73 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000273B3A75D50, 16 bytes long.
Data: <øo§³s > F8 6F A7 B3 73 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000273B3A71490, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x00000273B3A75E40, 16 bytes long.
Data: <Ðo§³s > D0 6F A7 B3 73 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x00000273B3A76FD0, 992 bytes long.
Data: <@^§³s  §³s > 40 5E A7 B3 73 02 00 00 90 14 A7 B3 73 02 00 00
{87} normal block at 0x00000273B3A71970, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x00000273B3A6B910, 16 bytes long.
Data: <𠧳s > F0 01 A7 B3 73 02 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x00000273B3A701F0, 40 bytes long.
Data: < ¦³s p §³s > 10 B9 A6 B3 73 02 00 00 70 19 A7 B3 73 02 00 00
{64} normal block at 0x00000273B3A6B500, 16 bytes long.
Data: <€ê3 ÷ > 80 EA 33 04 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000273B3A6B6E0, 16 bytes long.
Data: <@é3 ÷ > 40 E9 33 04 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000273B3A6BAF0, 16 bytes long.
Data: <øW0 ÷ > F8 57 30 04 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000273B3A6B140, 16 bytes long.
Data: <ØW0 ÷ > D8 57 30 04 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000273B3A6BB90, 16 bytes long.
Data: <P 0 ÷ > 50 04 30 04 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000273B3A6BA00, 16 bytes long.
Data: <0 0 ÷ > 30 04 30 04 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000273B3A6BAA0, 16 bytes long.
Data: <à 0 ÷ > E0 02 30 04 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000273B3A6BCD0, 16 bytes long.
Data: < 0 ÷ > 10 04 30 04 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000273B3A6BC80, 16 bytes long.
Data: <p 0 ÷ > 70 04 30 04 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000273B3A6B9B0, 16 bytes long.
Data: < À. ÷ > 18 C0 2E 04 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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