Task 38599874
| Name | p38_A27_A25_r0_4-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND1436_5 |
| Workunit | 31553377 |
| Created | 8 Apr 2026, 21:59:17 UTC |
| Sent | 8 Apr 2026, 21:59:23 UTC |
| Report deadline | 13 Apr 2026, 21:59:23 UTC |
| Received | 8 Apr 2026, 22:04:51 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651831 |
| Run time | 1 min 38 sec |
| CPU time | 3 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 19,474.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 122.21 MB |
| Peak swap size | 11.96 GB |
| Peak disk usage | 1.41 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>
18:02:55 (11512): wrapper (7.9.26016): starting
18:02:55 (11512): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_input.yaml
run.bat
run.sh
18:02:56 (11512): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:02:56 (11512): 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\27\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\27\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\27\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\27\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\27\Lib\site-packages\atom_openmm\openmm_async_re.py", line 427, in __init__
self.service_worker = ommworkercls(self.basename, service_ommsys, self.keywords, compute = False, logger = self.logger)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\27\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
self.start_worker()
File "C:\ProgramData\BOINC\slots\27\Lib\site-packages\atom_openmm\ommworker.py", line 443, in start_worker
self._openmm_worker_body()
File "C:\ProgramData\BOINC\slots\27\Lib\site-packages\atom_openmm\ommworker.py", line 198, in _openmm_worker_body
self.ommsystem.create_system()
File "C:\ProgramData\BOINC\slots\27\Lib\site-packages\atom_openmm\ommsystem.py", line 872, in create_system
self.load_system()
File "C:\ProgramData\BOINC\slots\27\Lib\site-packages\atom_openmm\ommsystem.py", line 91, in load_system
self.pdb = PDBFile(self.pdbtopfile)
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\27\Lib\site-packages\openmm\app\pdbfile.py", line 93, in __init__
inputfile = open(file)
^^^^^^^^^^
FileNotFoundError: [Errno 2] No such file or directory: 'QB_A27_A25.pdb'
18:03:25 (11512): C:/Windows/system32/cmd.exe exited; CPU time 3.531250
18:03:25 (11512): app exit status: 0x16
18:03:25 (11512): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 577435 bytes.
Dumping objects ->
{3835519} normal block at 0x000001D54CE33580, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835508} normal block at 0x000001D54CE33C10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835497} normal block at 0x000001D54CE33AC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835486} normal block at 0x000001D54CE33A50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835475} normal block at 0x000001D54CE339E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835444} normal block at 0x000001D54EB724C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835433} normal block at 0x000001D54CE8C550, 140 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) : {3835430} normal block at 0x000001D54CE2D7E0, 8 bytes long.
Data: < ÜLÕ > 00 00 DC 4C D5 01 00 00
{3834684} normal block at 0x000001D54CE8C960, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x000001D54CE2D4C0, 8 bytes long.
Data: <pÖáLÕ > 70 D6 E1 4C D5 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001D54CE222E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D54CE1F090, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001D54CE34DF0, 16 bytes long.
Data: < TãLÕ > 08 54 E3 4C D5 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D54CE342B0, 16 bytes long.
Data: <àSãLÕ > E0 53 E3 4C D5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D54CE30780, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001D54CE34A80, 16 bytes long.
Data: <¸SãLÕ > B8 53 E3 4C D5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D54CE34EE0, 16 bytes long.
Data: < SãLÕ > 90 53 E3 4C D5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D54CE34CB0, 16 bytes long.
Data: <hSãLÕ > 68 53 E3 4C D5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D54CE34FD0, 16 bytes long.
Data: <@SãLÕ > 40 53 E3 4C D5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D54CE33820, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001D54CE348A0, 16 bytes long.
Data: <è âLÕ > E8 13 E2 4C D5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D54CE30DE0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001D54CE34800, 16 bytes long.
Data: <À âLÕ > C0 13 E2 4C D5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D54CE34490, 16 bytes long.
Data: < âLÕ > 98 13 E2 4C D5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D54CE34760, 16 bytes long.
Data: <p âLÕ > 70 13 E2 4C D5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D54CE34DA0, 16 bytes long.
Data: <H âLÕ > 48 13 E2 4C D5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D54CE34120, 16 bytes long.
Data: < âLÕ > 20 13 E2 4C D5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D54CE34F80, 16 bytes long.
Data: <ø âLÕ > F8 12 E2 4C D5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D54CE30960, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001D54CE345D0, 16 bytes long.
Data: <Ð âLÕ > D0 12 E2 4C D5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D54CE212D0, 320 bytes long.
Data: <ÐEãLÕ ` ãLÕ > D0 45 E3 4C D5 01 00 00 60 09 E3 4C D5 01 00 00
{273} normal block at 0x000001D54CE34260, 16 bytes long.
Data: < SãLÕ > 20 53 E3 4C D5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D54CE346C0, 16 bytes long.
Data: <øRãLÕ > F8 52 E3 4C D5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D54CE30D20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001D54CE34D50, 16 bytes long.
Data: <ÐRãLÕ > D0 52 E3 4C D5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D54CE30720, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001D54CE343F0, 16 bytes long.
Data: < RãLÕ > 18 52 E3 4C D5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D54CE349E0, 16 bytes long.
Data: <ðQãLÕ > F0 51 E3 4C D5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D54CE34E90, 16 bytes long.
Data: <ÈQãLÕ > C8 51 E3 4C D5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D54CE34C60, 16 bytes long.
Data: < QãLÕ > A0 51 E3 4C D5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D54CE34F30, 16 bytes long.
Data: <xQãLÕ > 78 51 E3 4C D5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D54CE347B0, 16 bytes long.
Data: <PQãLÕ > 50 51 E3 4C D5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D54CE34440, 16 bytes long.
Data: <ð5ãLÕ > F0 35 E3 4C D5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D54CE335F0, 40 bytes long.
Data: <@DãLÕ À$·NÕ > 40 44 E3 4C D5 01 00 00 C0 24 B7 4E D5 01 00 00
{259} normal block at 0x000001D54CE34620, 16 bytes long.
Data: <0QãLÕ > 30 51 E3 4C D5 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D54CE34210, 16 bytes long.
Data: < QãLÕ > 08 51 E3 4C D5 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001D54CE30C00, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001D54CE343A0, 16 bytes long.
Data: <àPãLÕ > E0 50 E3 4C D5 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001D54CE350E0, 992 bytes long.
Data: < CãLÕ ãLÕ > A0 43 E3 4C D5 01 00 00 00 0C E3 4C D5 01 00 00
{91} normal block at 0x000001D54CE30FC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001D54CE2DB00, 16 bytes long.
Data: <àÅáLÕ > E0 C5 E1 4C D5 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001D54CE1C5E0, 40 bytes long.
Data: < ÛâLÕ À ãLÕ > 00 DB E2 4C D5 01 00 00 C0 0F E3 4C D5 01 00 00
{68} normal block at 0x000001D54CE2DAB0, 16 bytes long.
Data: < êK„÷ > 80 EA 4B 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D54CE2D8D0, 16 bytes long.
Data: <@éK„÷ > 40 E9 4B 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D54CE2CF70, 16 bytes long.
Data: <øWH„÷ > F8 57 48 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D54CE2D970, 16 bytes long.
Data: <ØWH„÷ > D8 57 48 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D54CE2D420, 16 bytes long.
Data: <P H„÷ > 50 04 48 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D54CE2D3D0, 16 bytes long.
Data: <0 H„÷ > 30 04 48 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D54CE2DA60, 16 bytes long.
Data: <à H„÷ > E0 02 48 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D54CE2D830, 16 bytes long.
Data: < H„÷ > 10 04 48 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D54CE2CED0, 16 bytes long.
Data: <p H„÷ > 70 04 48 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001D54CE2D9C0, 16 bytes long.
Data: < ÀF„÷ > 18 C0 46 84 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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