Task 38601215

Name p38_A27_A32_r0_2-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND1406_7
Workunit 31553395
Created 9 Apr 2026, 11:34:46 UTC
Sent 9 Apr 2026, 11:34:49 UTC
Report deadline 14 Apr 2026, 11:34:49 UTC
Received 9 Apr 2026, 11:40:48 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 615292
Run time 53 sec
CPU time
Validate state Invalid
Credit 0.00
Device peak FLOPS 7,319.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 54.64 MB
Peak swap size 5.68 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>
05:39:22 (12748): wrapper (7.9.26016): starting
05:39:22 (12748): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A32_input.yaml
run.bat
run.sh
05:39:23 (12748): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:39:23 (12748): 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'
05:39:30 (12748): C:/Windows/system32/cmd.exe exited; CPU time 0.015625
05:39:30 (12748): app exit status: 0x16
05:39:30 (12748): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 257783 bytes.
Dumping objects ->
{3835210} normal block at 0x000001FB354761D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x000001FB354764E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x000001FB35475E50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835177} normal block at 0x000001FB35475EC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835166} normal block at 0x000001FB35476320, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835135} normal block at 0x000001FB370D6740, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835124} normal block at 0x000001FB370EE7D0, 102 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) : {3835121} normal block at 0x000001FB3546CD90, 8 bytes long.
 Data: <  &#156;5&#251;   > 00 00 9C 35 FB 01 00 00 
{3834523} normal block at 0x000001FB370EE1A0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001FB3546D0B0, 8 bytes long.
 Data: <@3 7&#251;   > 40 33 13 37 FB 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001FB35460680, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FB35461BA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001FB35475140, 16 bytes long.
 Data: < \G5&#251;           > 98 5C 47 35 FB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FB35474F60, 16 bytes long.
 Data: <p\G5&#251;           > 70 5C 47 35 FB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FB35470990, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001FB354750F0, 16 bytes long.
 Data: <H\G5&#251;           > 48 5C 47 35 FB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FB354750A0, 16 bytes long.
 Data: < \G5&#251;           > 20 5C 47 35 FB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FB35474880, 16 bytes long.
 Data: <&#248;[G5&#251;           > F8 5B 47 35 FB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FB35474EC0, 16 bytes long.
 Data: <&#208;[G5&#251;           > D0 5B 47 35 FB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FB35476400, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001FB35474830, 16 bytes long.
 Data: <(&#252;E5&#251;           > 28 FC 45 35 FB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FB35470690, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001FB35474CE0, 16 bytes long.
 Data: < &#252;E5&#251;           > 00 FC 45 35 FB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FB35474C90, 16 bytes long.
 Data: <&#216;&#251;E5&#251;           > D8 FB 45 35 FB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FB35474920, 16 bytes long.
 Data: <&#176;&#251;E5&#251;           > B0 FB 45 35 FB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FB35474A60, 16 bytes long.
 Data: < &#251;E5&#251;           > 88 FB 45 35 FB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FB35474600, 16 bytes long.
 Data: <`&#251;E5&#251;           > 60 FB 45 35 FB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FB35475460, 16 bytes long.
 Data: <8&#251;E5&#251;           > 38 FB 45 35 FB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FB35470450, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001FB354746F0, 16 bytes long.
 Data: < &#251;E5&#251;           > 10 FB 45 35 FB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FB3545FB10, 320 bytes long.
 Data: <&#240;FG5&#251;   P G5&#251;   > F0 46 47 35 FB 01 00 00 50 04 47 35 FB 01 00 00 
{268} normal block at 0x000001FB354746A0, 16 bytes long.
 Data: <&#176;[G5&#251;           > B0 5B 47 35 FB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FB35474650, 16 bytes long.
 Data: < [G5&#251;           > 88 5B 47 35 FB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FB35470BD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001FB35474740, 16 bytes long.
 Data: <`[G5&#251;           > 60 5B 47 35 FB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FB35470750, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001FB35474AB0, 16 bytes long.
 Data: <&#168;ZG5&#251;           > A8 5A 47 35 FB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FB35474A10, 16 bytes long.
 Data: < ZG5&#251;           > 80 5A 47 35 FB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FB35475370, 16 bytes long.
 Data: <XZG5&#251;           > 58 5A 47 35 FB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FB354751E0, 16 bytes long.
 Data: <0ZG5&#251;           > 30 5A 47 35 FB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FB354749C0, 16 bytes long.
 Data: < ZG5&#251;           > 08 5A 47 35 FB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FB35475500, 16 bytes long.
 Data: <&#224;YG5&#251;           > E0 59 47 35 FB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FB35475000, 16 bytes long.
 Data: <`&#208;E5&#251;           > 60 D0 45 35 FB 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001FB3545D060, 40 bytes long.
 Data: < PG5&#251;   @g 7&#251;   > 00 50 47 35 FB 01 00 00 40 67 0D 37 FB 01 00 00 
{254} normal block at 0x000001FB35475280, 16 bytes long.
 Data: <&#192;YG5&#251;           > C0 59 47 35 FB 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001FB35475410, 16 bytes long.
 Data: < YG5&#251;           > 98 59 47 35 FB 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001FB35470930, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001FB35474C40, 16 bytes long.
 Data: <pYG5&#251;           > 70 59 47 35 FB 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001FB35475970, 992 bytes long.
 Data: <@LG5&#251;   0	G5&#251;   > 40 4C 47 35 FB 01 00 00 30 09 47 35 FB 01 00 00 
{86} normal block at 0x000001FB354708D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001FB3546CD40, 16 bytes long.
 Data: <p&#236;E5&#251;           > 70 EC 45 35 FB 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001FB3545EC70, 40 bytes long.
 Data: <@&#205;F5&#251;   &#208; G5&#251;   > 40 CD 46 35 FB 01 00 00 D0 08 47 35 FB 01 00 00 
{63} normal block at 0x000001FB3546D240, 16 bytes long.
 Data: < &#234;&#244;&#178;&#246;           > 80 EA F4 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FB3546D100, 16 bytes long.
 Data: <@&#233;&#244;&#178;&#246;           > 40 E9 F4 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FB3546CCF0, 16 bytes long.
 Data: <&#248;W&#241;&#178;&#246;           > F8 57 F1 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FB3546D1F0, 16 bytes long.
 Data: <&#216;W&#241;&#178;&#246;           > D8 57 F1 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FB3546CE80, 16 bytes long.
 Data: <P &#241;&#178;&#246;           > 50 04 F1 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001FB3546CCA0, 16 bytes long.
 Data: <0 &#241;&#178;&#246;           > 30 04 F1 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001FB3546DB00, 16 bytes long.
 Data: <&#224; &#241;&#178;&#246;           > E0 02 F1 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001FB3546D9C0, 16 bytes long.
 Data: <  &#241;&#178;&#246;           > 10 04 F1 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001FB3546DB50, 16 bytes long.
 Data: <p &#241;&#178;&#246;           > 70 04 F1 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001FB3546D150, 16 bytes long.
 Data: < &#192;&#239;&#178;&#246;           > 18 C0 EF B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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