Task 38601020

Name p38_A27_A32_r0_1-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND9553_7
Workunit 31553394
Created 9 Apr 2026, 9:32:37 UTC
Sent 9 Apr 2026, 9:32:42 UTC
Report deadline 14 Apr 2026, 9:32:42 UTC
Received 9 Apr 2026, 9:43:54 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 650421
Run time 1 min 6 sec
CPU time 1 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 12,746.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 31.95 MB
Peak swap size 1.40 GB
Peak disk usage 1.41 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
� ü���� (null)��(��) ������ �� �����ϴ�.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:42:13 (34364): wrapper (7.9.26016): starting
18:42:13 (34364): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A32_input.yaml
run.bat
run.sh
18:42:14 (34364): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:42:14 (34364): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 443, in start_worker
    self._openmm_worker_body()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 198, in _openmm_worker_body
    self.ommsystem.create_system()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommsystem.py", line 872, in create_system
    self.load_system()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommsystem.py", line 91, in load_system
    self.pdb = PDBFile(self.pdbtopfile)
               ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\app\pdbfile.py", line 93, in __init__
    inputfile = open(file)
                ^^^^^^^^^^
FileNotFoundError: [Errno 2] No such file or directory: 'QB_A27_A32.pdb'
18:42:25 (34364): C:/Windows/system32/cmd.exe exited; CPU time 1.203125
18:42:25 (34364): app exit status: 0x16
18:42:25 (34364): 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: 506127 bytes.
Dumping objects ->
{3835269} normal block at 0x00000277C9E94D20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x00000277C9E94CB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x00000277C9E94C40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835236} normal block at 0x00000277C9E94A80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x00000277C9E94A10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835194} normal block at 0x00000277CBF58A00, 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) : {3835181} normal block at 0x00000277C9E8DB00, 8 bytes long.
 Data: <  4 w   > 00 00 34 CA 77 02 00 00 
{3834033} normal block at 0x00000277C9E8D920, 8 bytes long.
 Data: <    w   > 10 EA A7 CB 77 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000277C9E81190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000277C9E820A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000277C9E95D10, 16 bytes long.
 Data: <(h  w           > 28 68 E9 C9 77 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000277C9E95900, 16 bytes long.
 Data: < h  w           > 00 68 E9 C9 77 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000277C9E90950, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000277C9E95F90, 16 bytes long.
 Data: < g  w           > D8 67 E9 C9 77 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000277C9E95720, 16 bytes long.
 Data: < g  w           > B0 67 E9 C9 77 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000277C9E956D0, 16 bytes long.
 Data: < g  w           > 88 67 E9 C9 77 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000277C9E96440, 16 bytes long.
 Data: <`g  w           > 60 67 E9 C9 77 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000277C9E94E70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000277C9E95630, 16 bytes long.
 Data: <X   w           > 58 B3 E7 C9 77 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000277C9E90DD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000277C9E960D0, 16 bytes long.
 Data: <0   w           > 30 B3 E7 C9 77 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000277C9E96030, 16 bytes long.
 Data: <    w           > 08 B3 E7 C9 77 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000277C9E95810, 16 bytes long.
 Data: <    w           > E0 B2 E7 C9 77 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000277C9E95B30, 16 bytes long.
 Data: <    w           > B8 B2 E7 C9 77 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000277C9E95860, 16 bytes long.
 Data: <    w           > 90 B2 E7 C9 77 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000277C9E959F0, 16 bytes long.
 Data: <h   w           > 68 B2 E7 C9 77 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000277C9E91310, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000277C9E95CC0, 16 bytes long.
 Data: <@   w           > 40 B2 E7 C9 77 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000277C9E7B240, 320 bytes long.
 Data: < \  w       w   > C0 5C E9 C9 77 02 00 00 10 13 E9 C9 77 02 00 00 
{270} normal block at 0x00000277C9E95D60, 16 bytes long.
 Data: <@g  w           > 40 67 E9 C9 77 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000277C9E95F40, 16 bytes long.
 Data: < g  w           > 18 67 E9 C9 77 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000277C9E90EF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000277C9E95770, 16 bytes long.
 Data: < f  w           > F0 66 E9 C9 77 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000277C9E90B30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000277C9E963F0, 16 bytes long.
 Data: <8f  w           > 38 66 E9 C9 77 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000277C9E96210, 16 bytes long.
 Data: < f  w           > 10 66 E9 C9 77 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000277C9E95C20, 16 bytes long.
 Data: < e  w           > E8 65 E9 C9 77 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000277C9E962B0, 16 bytes long.
 Data: < e  w           > C0 65 E9 C9 77 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000277C9E959A0, 16 bytes long.
 Data: < e  w           > 98 65 E9 C9 77 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000277C9E955E0, 16 bytes long.
 Data: <pe  w           > 70 65 E9 C9 77 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000277C9E95DB0, 16 bytes long.
 Data: < M  w           > 90 4D E9 C9 77 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000277C9E94D90, 40 bytes long.
 Data: < ]  w       w   > B0 5D E9 C9 77 02 00 00 00 8A F5 CB 77 02 00 00 
{256} normal block at 0x00000277C9E95BD0, 16 bytes long.
 Data: <Pe  w           > 50 65 E9 C9 77 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000277C9E95C70, 16 bytes long.
 Data: <(e  w           > 28 65 E9 C9 77 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000277C9E90AD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000277C9E95540, 16 bytes long.
 Data: < e  w           > 00 65 E9 C9 77 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000277C9E96500, 992 bytes long.
 Data: <@U  w       w   > 40 55 E9 C9 77 02 00 00 D0 0A E9 C9 77 02 00 00 
{88} normal block at 0x00000277C9E90D70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000277C9E8DBA0, 16 bytes long.
 Data: <    w           > 90 EC E7 C9 77 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000277C9E7EC90, 40 bytes long.
 Data: <    w   p   w   > A0 DB E8 C9 77 02 00 00 70 0D E9 C9 77 02 00 00 
{63} normal block at 0x00000277C9E8D7E0, 16 bytes long.
 Data: <                > 80 EA AB 0E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000277C9E8DA60, 16 bytes long.
 Data: <@               > 40 E9 AB 0E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000277C9E8D1F0, 16 bytes long.
 Data: < W              > F8 57 A8 0E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000277C9E8D1A0, 16 bytes long.
 Data: < W              > D8 57 A8 0E F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000277C9E8D6A0, 16 bytes long.
 Data: <P               > 50 04 A8 0E F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000277C9E8D420, 16 bytes long.
 Data: <0               > 30 04 A8 0E F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000277C9E8DD80, 16 bytes long.
 Data: <                > E0 02 A8 0E F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000277C9E8D790, 16 bytes long.
 Data: <                > 10 04 A8 0E F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000277C9E8DB50, 16 bytes long.
 Data: <p               > 70 04 A8 0E F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000277C9E8D600, 16 bytes long.
 Data: <                > 18 C0 A6 0E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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