Task 38583964
| Name | JNK1_A20_A01_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND8244_3 |
| Workunit | 31545166 |
| Created | 15 Dec 2025, 0:36:37 UTC |
| Sent | 15 Dec 2025, 0:36:41 UTC |
| Report deadline | 20 Dec 2025, 0:36:41 UTC |
| Received | 15 Dec 2025, 13:32:37 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 597748 |
| Run time | 10 hours 48 min 20 sec |
| CPU time | 10 hours 48 min 20 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 1,715.76 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 704.90 MB |
| Peak swap size | 6.70 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:28:50 (48536): wrapper (7.9.26016): starting
16:28:50 (48536): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A01_0.pdb
QB_A20_A01_0.xml
QB_A20_A01_equil.pdb
QB_A20_A01.inpcrd
QB_A20_A01_input.yaml
QB_A20_A01_mdlambda.pdb
QB_A20_A01_min.pdb
QB_A20_A01_npt.pdb
QB_A20_A01_out_merged_nowater.pdb
QB_A20_A01.pdb
QB_A20_A01.prmtop
QB_A20_A01_sys.xml
QB_A20_A01_therm.pdb
run.bat
run.sh
16:29:12 (48536): Library/usr/bin/tar.exe exited; CPU time 0.156250
16:29:12 (48536): 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\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 'C:\ProgramData\BOINC\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835106} normal block at 0x0000016F6622D430, 8 bytes long.
Data: < fo > 00 00 1A 66 6F 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000016F6621D6C0, 1080 bytes long.
Data: <d h > 64 9F 00 00 CD CD CD CD 68 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000016F66220990, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
02:52:15 (24440): wrapper (7.9.26016): starting
02:52:15 (24440): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x0000019303B45BF0, 8 bytes long.
Data: < > 00 00 02 04 93 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000019303B46A80, 1080 bytes long.
Data: < > E4 AB 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
04:30:01 (38768): wrapper (7.9.26016): starting
04:30:01 (38768): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommreplica.py", line 41, in __init__
self.load_checkpoint()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommreplica.py", line 79, in load_checkpoint
self.worker.simulation.loadState(ckptfile)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\openmm\app\simulation.py", line 363, in loadState
self.context.setState(mm.XmlSerializer.deserialize(xml))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\openmm_async_re.py", line 434, in __init__
self._exit("Error when creating replica.")
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 69, in _exit
self.checkpointJob()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\openmm_async_re.py", line 48, in checkpointJob
self.update_state_of_replica(repl)
File "C:\ProgramData\BOINC\slots\1\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\1\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'
04:30:32 (38768): C:/Windows/system32/cmd.exe exited; CPU time 10.171875
04:30:32 (38768): app exit status: 0x16
04:30:32 (38768): 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: 642956 bytes.
Dumping objects ->
{1541} normal block at 0x00000186349B0440, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1530} normal block at 0x00000186349B0210, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1519} normal block at 0x00000186349B01A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1508} normal block at 0x00000186349B0130, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1497} normal block at 0x00000186349B0520, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1466} normal block at 0x00000186349A0150, 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) : {1453} normal block at 0x00000186349B5590, 8 bytes long.
Data: < 4 > 00 00 E6 34 86 01 00 00
{304} normal block at 0x00000186349B61C0, 8 bytes long.
Data: < N 4 > 90 4E 9B 34 86 01 00 00
{295} normal block at 0x000001863499EBD0, 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 0x00000186349B63A0, 16 bytes long.
Data: < g 4 > D8 67 9B 34 86 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000186349B6350, 16 bytes long.
Data: < g 4 > B0 67 9B 34 86 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000186349B16F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x00000186349B5950, 16 bytes long.
Data: < g 4 > 88 67 9B 34 86 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000186349B6300, 16 bytes long.
Data: <`g 4 > 60 67 9B 34 86 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000186349B5900, 16 bytes long.
Data: <8g 4 > 38 67 9B 34 86 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000186349B6170, 16 bytes long.
Data: < g 4 > 10 67 9B 34 86 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000186349B0280, 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 0x00000186349B5BD0, 16 bytes long.
Data: <8 4 > 38 14 9A 34 86 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000186349B0BB0, 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 0x00000186349B5B80, 16 bytes long.
Data: < 4 > 10 14 9A 34 86 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000186349B60D0, 16 bytes long.
Data: < 4 > E8 13 9A 34 86 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000186349B6080, 16 bytes long.
Data: < 4 > C0 13 9A 34 86 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000186349B5CC0, 16 bytes long.
Data: < 4 > 98 13 9A 34 86 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000186349B58B0, 16 bytes long.
Data: <p 4 > 70 13 9A 34 86 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000186349B6120, 16 bytes long.
Data: <H 4 > 48 13 9A 34 86 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000186349B09D0, 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 0x00000186349B5DB0, 16 bytes long.
Data: < 4 > 20 13 9A 34 86 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000186349A1320, 320 bytes long.
Data: < ] 4 4 > B0 5D 9B 34 86 01 00 00 D0 09 9B 34 86 01 00 00
{274} normal block at 0x00000186349B5F90, 16 bytes long.
Data: < f 4 > F0 66 9B 34 86 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000186349B5860, 16 bytes long.
Data: < f 4 > C8 66 9B 34 86 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000186349B1330, 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 0x00000186349B54F0, 16 bytes long.
Data: < f 4 > A0 66 9B 34 86 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000186349B1390, 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 0x00000186349B5C70, 16 bytes long.
Data: < e 4 > E8 65 9B 34 86 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000186349B59A0, 16 bytes long.
Data: < e 4 > C0 65 9B 34 86 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000186349B6030, 16 bytes long.
Data: < e 4 > 98 65 9B 34 86 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000186349B57C0, 16 bytes long.
Data: <pe 4 > 70 65 9B 34 86 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000186349B6260, 16 bytes long.
Data: <He 4 > 48 65 9B 34 86 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000186349B5810, 16 bytes long.
Data: < e 4 > 20 65 9B 34 86 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000186349B5770, 16 bytes long.
Data: < 4 > E0 06 9B 34 86 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000186349B06E0, 40 bytes long.
Data: <pW 4 P 4 > 70 57 9B 34 86 01 00 00 50 01 9A 34 86 01 00 00
{260} normal block at 0x00000186349B5720, 16 bytes long.
Data: < e 4 > 00 65 9B 34 86 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000186349B5A90, 16 bytes long.
Data: < d 4 > D8 64 9B 34 86 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000186349B1750, 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 0x00000186349B5EA0, 16 bytes long.
Data: < d 4 > B0 64 9B 34 86 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000186349B64B0, 992 bytes long.
Data: < ^ 4 P 4 > A0 5E 9B 34 86 01 00 00 50 17 9B 34 86 01 00 00
{92} normal block at 0x00000186349B0B50, 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 0x00000186349ADAB0, 16 bytes long.
Data: < 4 > 00 06 9B 34 86 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000186349B0600, 40 bytes long.
Data: < 4 P 4 > B0 DA 9A 34 86 01 00 00 50 0B 9B 34 86 01 00 00
{69} normal block at 0x00000186349AD100, 16 bytes long.
Data: < W > 80 EA C3 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000186349AD0B0, 16 bytes long.
Data: <@ W > 40 E9 C3 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000186349AD4C0, 16 bytes long.
Data: < W W > F8 57 C0 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000186349AD420, 16 bytes long.
Data: < W W > D8 57 C0 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000186349AD3D0, 16 bytes long.
Data: <P W > 50 04 C0 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000186349AD470, 16 bytes long.
Data: <0 W > 30 04 C0 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000186349ADCE0, 16 bytes long.
Data: < W > E0 02 C0 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000186349AD9C0, 16 bytes long.
Data: < W > 10 04 C0 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000186349AD970, 16 bytes long.
Data: <p W > 70 04 C0 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000186349AD060, 16 bytes long.
Data: < W > 18 C0 BE 57 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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