Task 38617047
| Name | CDK2_A14_A11_r0_2-QUICO_ATM_GAFF2_NAGL_CDK2-3-6-RND7371_0 |
| Workunit | 31568786 |
| Created | 18 Apr 2026, 1:14:51 UTC |
| Sent | 18 Apr 2026, 1:15:14 UTC |
| Report deadline | 23 Apr 2026, 1:15:14 UTC |
| Received | 18 Apr 2026, 7:37:58 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648980 |
| Run time | 2 hours 54 min 50 sec |
| CPU time | 2 hours 50 min 58 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 115,556.24 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 820.15 MB |
| Peak swap size | 7.34 GB |
| Peak disk usage | 3.14 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
00:42:10 (1948): wrapper (7.9.26016): starting
00:42:10 (1948): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A11_0.pdb
QB_A14_A11_0.xml
QB_A14_A11.inpcrd
QB_A14_A11_input.yaml
QB_A14_A11.pdb
QB_A14_A11.prmtop
QB_A14_A11_sys.xml
run.bat
run.sh
00:42:11 (1948): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:42:11 (1948): 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 'D:\ProgramData\BOINC\slots\2\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 'D:\ProgramData\BOINC\slots\2\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 "D:\ProgramData\BOINC\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 359, in scheduleJobs
self.checkpointJob()
File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\openmm_async_re.py", line 50, in checkpointJob
replica.save_checkpoint()
File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommreplica.py", line 90, in save_checkpoint
self.worker.simulation.saveState(ckptfile)
File "D:\ProgramData\BOINC\slots\2\Lib\site-packages\openmm\app\simulation.py", line 344, in saveState
with open(file, 'w') as f:
^^^^^^^^^^^^^^^
OSError: [Errno 22] Invalid argument: 'r13/checkpoint.xml'
03:36:02 (1948): C:/Windows/system32/cmd.exe exited; CPU time 10258.125000
03:36:02 (1948): app exit status: 0x16
03:36:02 (1948): 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: 224346577 bytes.
Dumping objects ->
{3835578} normal block at 0x0000029FECA94F80, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835567} normal block at 0x0000029FEAE05740, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835556} normal block at 0x0000029FEAE05BA0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835545} normal block at 0x0000029FEAE05A50, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835534} normal block at 0x0000029FEAE056D0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835503} normal block at 0x0000029FECA09590, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835490} normal block at 0x0000029FEADFDA30, 8 bytes long.
Data: < ëŸ > 00 00 15 EB 9F 02 00 00
{3833959} normal block at 0x0000029FEADFE160, 8 bytes long.
Data: < ëíêŸ > 80 EB ED EA 9F 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000029FEADF1840, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000029FEADF2480, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x0000029FEAE06DD0, 16 bytes long.
Data: <ÈuàêŸ > C8 75 E0 EA 9F 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000029FEAE06420, 16 bytes long.
Data: < uàêŸ > A0 75 E0 EA 9F 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000029FEAE003B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x0000029FEAE06880, 16 bytes long.
Data: <xuàêŸ > 78 75 E0 EA 9F 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000029FEAE069C0, 16 bytes long.
Data: <PuàêŸ > 50 75 E0 EA 9F 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000029FEAE06650, 16 bytes long.
Data: <(uàêŸ > 28 75 E0 EA 9F 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000029FEAE06D80, 16 bytes long.
Data: < uàêŸ > 00 75 E0 EA 9F 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000029FEAE05AC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x0000029FEAE06D30, 16 bytes long.
Data: < àêŸ > 08 1A E0 EA 9F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000029FEAE008F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x0000029FEAE062E0, 16 bytes long.
Data: <à àêŸ > E0 19 E0 EA 9F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000029FEAE06C90, 16 bytes long.
Data: <¸ àêŸ > B8 19 E0 EA 9F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000029FEAE06470, 16 bytes long.
Data: < àêŸ > 90 19 E0 EA 9F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000029FEAE066F0, 16 bytes long.
Data: <h àêŸ > 68 19 E0 EA 9F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000029FEAE070A0, 16 bytes long.
Data: <@ àêŸ > 40 19 E0 EA 9F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000029FEAE07050, 16 bytes long.
Data: < àêŸ > 18 19 E0 EA 9F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000029FEAE00650, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000029FEAE06F60, 16 bytes long.
Data: <ð àêŸ > F0 18 E0 EA 9F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000029FEAE018F0, 320 bytes long.
Data: <`oàêŸ P àêŸ > 60 6F E0 EA 9F 02 00 00 50 06 E0 EA 9F 02 00 00
{275} normal block at 0x0000029FEAE06560, 16 bytes long.
Data: <àtàêŸ > E0 74 E0 EA 9F 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000029FEAE06C40, 16 bytes long.
Data: <¸tàêŸ > B8 74 E0 EA 9F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000029FEADFFCF0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x0000029FEAE063D0, 16 bytes long.
Data: < tàêŸ > 90 74 E0 EA 9F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000029FEAE002F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x0000029FEAE06CE0, 16 bytes long.
Data: <ØsàêŸ > D8 73 E0 EA 9F 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000029FEAE067E0, 16 bytes long.
Data: <°sàêŸ > B0 73 E0 EA 9F 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000029FEAE06BF0, 16 bytes long.
Data: < sàêŸ > 88 73 E0 EA 9F 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000029FEAE06830, 16 bytes long.
Data: <`sàêŸ > 60 73 E0 EA 9F 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000029FEAE06970, 16 bytes long.
Data: <8sàêŸ > 38 73 E0 EA 9F 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000029FEAE06740, 16 bytes long.
Data: < sàêŸ > 10 73 E0 EA 9F 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000029FEAE06BA0, 16 bytes long.
Data: < \àêŸ > 80 5C E0 EA 9F 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000029FEAE05C80, 40 bytes long.
Data: < kàêŸ • ìŸ > A0 6B E0 EA 9F 02 00 00 90 95 A0 EC 9F 02 00 00
{261} normal block at 0x0000029FEAE064C0, 16 bytes long.
Data: <ðràêŸ > F0 72 E0 EA 9F 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000029FEAE06B50, 16 bytes long.
Data: <ÈràêŸ > C8 72 E0 EA 9F 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000029FEADFFC30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000029FEAE06380, 16 bytes long.
Data: < ràêŸ > A0 72 E0 EA 9F 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000029FEAE072A0, 992 bytes long.
Data: < càêŸ 0üßêŸ > 80 63 E0 EA 9F 02 00 00 30 FC DF EA 9F 02 00 00
{93} normal block at 0x0000029FEADFFFF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x0000029FEADFE340, 16 bytes long.
Data: <ðäÞêŸ > F0 E4 DE EA 9F 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000029FEADEE4F0, 40 bytes long.
Data: <@ãßêŸ ðÿßêŸ > 40 E3 DF EA 9F 02 00 00 F0 FF DF EA 9F 02 00 00
{70} normal block at 0x0000029FEADFDDF0, 16 bytes long.
Data: < ꜄÷ > 80 EA 9C 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000029FEADFE020, 16 bytes long.
Data: <@霄÷ > 40 E9 9C 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000029FEADFDF80, 16 bytes long.
Data: <øW „÷ > F8 57 99 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000029FEADFE6B0, 16 bytes long.
Data: <ØW „÷ > D8 57 99 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000029FEADFD990, 16 bytes long.
Data: <P „÷ > 50 04 99 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000029FEADFE480, 16 bytes long.
Data: <0 „÷ > 30 04 99 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000029FEADFE660, 16 bytes long.
Data: <à „÷ > E0 02 99 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000029FEADFDCB0, 16 bytes long.
Data: < „÷ > 10 04 99 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000029FEADFDDA0, 16 bytes long.
Data: <p „÷ > 70 04 99 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000029FEADFDC10, 16 bytes long.
Data: < À—„÷ > 18 C0 97 84 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra