Task 38600788

Name p38_A27_A25_r0_2-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND9849_3
Workunit 31553375
Created 9 Apr 2026, 7:13:26 UTC
Sent 9 Apr 2026, 7:13:44 UTC
Report deadline 14 Apr 2026, 7:13:44 UTC
Received 9 Apr 2026, 9:01:07 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 518555
Run time 1 min 16 sec
CPU time
Validate state Invalid
Credit 0.00
Device peak FLOPS 7,470.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 50.86 MB
Peak swap size 2.67 GB
Peak disk usage 1.41 GB

Stderr output

<core_client_version>7.16.7</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
04:59:20 (31644): wrapper (7.9.26016): starting
04:59:20 (31644): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_input.yaml
run.bat
run.sh
04:59:21 (31644): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:59:21 (31644): 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_A25.pdb'
04:59:49 (31644): C:/Windows/system32/cmd.exe exited; CPU time 0.453125
04:59:49 (31644): app exit status: 0x16
04:59:49 (31644): 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: 597389 bytes.
Dumping objects ->
{3835264} normal block at 0x000001FE43854650, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000001FE43854EA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x000001FE41AF4BA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835231} normal block at 0x000001FE41AF5070, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001FE41AF5000, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835189} normal block at 0x000001FE437F9C30, 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) : {3835176} normal block at 0x000001FE41AED650, 8 bytes long.
 Data: <  &#172;A&#254;   > 00 00 AC 41 FE 01 00 00 
{3833969} normal block at 0x000001FE41AEDD30, 8 bytes long.
 Data: < 5&#133;C&#254;   > 80 35 85 43 FE 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001FE41AE0EA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001FE41AE21B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001FE41AF61B0, 16 bytes long.
 Data: <&#200;l&#175;A&#254;           > C8 6C AF 41 FE 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001FE41AF6110, 16 bytes long.
 Data: <&#160;l&#175;A&#254;           > A0 6C AF 41 FE 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FE41AF1070, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001FE41AF5B20, 16 bytes long.
 Data: <xl&#175;A&#254;           > 78 6C AF 41 FE 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FE41AF66B0, 16 bytes long.
 Data: <Pl&#175;A&#254;           > 50 6C AF 41 FE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FE41AF60C0, 16 bytes long.
 Data: <(l&#175;A&#254;           > 28 6C AF 41 FE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FE41AF5EE0, 16 bytes long.
 Data: < l&#175;A&#254;           > 00 6C AF 41 FE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FE41AF4C10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001FE41AF6890, 16 bytes long.
 Data: <&#200;&#244;&#173;A&#254;           > C8 F4 AD 41 FE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FE41AF1B50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001FE41AF5BC0, 16 bytes long.
 Data: <&#160;&#244;&#173;A&#254;           > A0 F4 AD 41 FE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FE41AF6660, 16 bytes long.
 Data: <x&#244;&#173;A&#254;           > 78 F4 AD 41 FE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FE41AF5AD0, 16 bytes long.
 Data: <P&#244;&#173;A&#254;           > 50 F4 AD 41 FE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FE41AF6610, 16 bytes long.
 Data: <(&#244;&#173;A&#254;           > 28 F4 AD 41 FE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FE41AF5F80, 16 bytes long.
 Data: < &#244;&#173;A&#254;           > 00 F4 AD 41 FE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FE41AF6930, 16 bytes long.
 Data: <&#216;&#243;&#173;A&#254;           > D8 F3 AD 41 FE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FE41AF13D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001FE41AF6070, 16 bytes long.
 Data: <&#176;&#243;&#173;A&#254;           > B0 F3 AD 41 FE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FE41ADF3B0, 320 bytes long.
 Data: <p`&#175;A&#254;   &#208; &#175;A&#254;   > 70 60 AF 41 FE 01 00 00 D0 13 AF 41 FE 01 00 00 
{280} normal block at 0x000001FE41AF62F0, 16 bytes long.
 Data: <&#224;k&#175;A&#254;           > E0 6B AF 41 FE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FE41AF6250, 16 bytes long.
 Data: <&#184;k&#175;A&#254;           > B8 6B AF 41 FE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FE41AF1670, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001FE41AF6570, 16 bytes long.
 Data: < k&#175;A&#254;           > 90 6B AF 41 FE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FE41AF1730, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001FE41AF62A0, 16 bytes long.
 Data: <&#216;j&#175;A&#254;           > D8 6A AF 41 FE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FE41AF6520, 16 bytes long.
 Data: <&#176;j&#175;A&#254;           > B0 6A AF 41 FE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FE41AF5A80, 16 bytes long.
 Data: < j&#175;A&#254;           > 88 6A AF 41 FE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FE41AF65C0, 16 bytes long.
 Data: <`j&#175;A&#254;           > 60 6A AF 41 FE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FE41AF6430, 16 bytes long.
 Data: <8j&#175;A&#254;           > 38 6A AF 41 FE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FE41AF6340, 16 bytes long.
 Data: < j&#175;A&#254;           > 10 6A AF 41 FE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FE41AF63E0, 16 bytes long.
 Data: <&#160;R&#175;A&#254;           > A0 52 AF 41 FE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FE41AF52A0, 40 bytes long.
 Data: <&#224;c&#175;A&#254;   0&#156; C&#254;   > E0 63 AF 41 FE 01 00 00 30 9C 7F 43 FE 01 00 00 
{266} normal block at 0x000001FE41AF5A30, 16 bytes long.
 Data: <&#240;i&#175;A&#254;           > F0 69 AF 41 FE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FE41AF64D0, 16 bytes long.
 Data: <&#200;i&#175;A&#254;           > C8 69 AF 41 FE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FE41AF1190, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001FE41AF6020, 16 bytes long.
 Data: <&#160;i&#175;A&#254;           > A0 69 AF 41 FE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FE41AF69A0, 992 bytes long.
 Data: < `&#175;A&#254;     &#175;A&#254;   > 20 60 AF 41 FE 01 00 00 90 11 AF 41 FE 01 00 00 
{98} normal block at 0x000001FE41AF1970, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001FE41AED5B0, 16 bytes long.
 Data: <&#208;&#225;&#173;A&#254;           > D0 E1 AD 41 FE 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001FE41ADE1D0, 40 bytes long.
 Data: <&#176;&#213;&#174;A&#254;   p &#175;A&#254;   > B0 D5 AE 41 FE 01 00 00 70 19 AF 41 FE 01 00 00 
{75} normal block at 0x000001FE41AED600, 16 bytes long.
 Data: < &#234;&#189; &#247;           > 80 EA BD 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001FE41AED970, 16 bytes long.
 Data: <@&#233;&#189; &#247;           > 40 E9 BD 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001FE41AEDD80, 16 bytes long.
 Data: <&#248;W&#186; &#247;           > F8 57 BA 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001FE41AED9C0, 16 bytes long.
 Data: <&#216;W&#186; &#247;           > D8 57 BA 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FE41AED920, 16 bytes long.
 Data: <P &#186; &#247;           > 50 04 BA 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FE41AED7E0, 16 bytes long.
 Data: <0 &#186; &#247;           > 30 04 BA 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FE41AED4C0, 16 bytes long.
 Data: <&#224; &#186; &#247;           > E0 02 BA 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FE41AED380, 16 bytes long.
 Data: <  &#186; &#247;           > 10 04 BA 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FE41AEDBA0, 16 bytes long.
 Data: <p &#186; &#247;           > 70 04 BA 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FE41AED880, 16 bytes long.
 Data: < &#192;&#184; &#247;           > 18 C0 B8 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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