Task 38597503

Name p38_A27_A32_r0_2-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND1406_0
Workunit 31553395
Created 8 Apr 2026, 7:52:17 UTC
Sent 8 Apr 2026, 8:17:28 UTC
Report deadline 13 Apr 2026, 8:17:28 UTC
Received 8 Apr 2026, 10:15:06 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 647487
Run time 41 sec
CPU time
Validate state Invalid
Credit 0.00
Device peak FLOPS 110,987.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 11.30 MB
Peak swap size 5.17 MB
Peak disk usage 3.93 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
06:13:22 (72024): wrapper (7.9.26016): starting
06:13:22 (72024): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A32_input.yaml
run.bat
run.sh
06:13:23 (72024): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:13:23 (72024): 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'
06:13:29 (72024): C:/Windows/system32/cmd.exe exited; CPU time 0.000000
06:13:29 (72024): app exit status: 0x16
06:13:29 (72024): 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: 344077 bytes.
Dumping objects ->
{3835273} normal block at 0x0000016A55C0ECF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x0000016A55C0EE40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x0000016A55C0EA50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835240} normal block at 0x0000016A53FA60F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000016A53FA6080, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835198} normal block at 0x0000016A55C58FD0, 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) : {3835185} normal block at 0x0000016A53F9EBD0, 8 bytes long.
 Data: <  &#241;Sj   > 00 00 F1 53 6A 01 00 00 
{3833963} normal block at 0x0000016A53F9E4F0, 8 bytes long.
 Data: <0D&#203;Uj   > 30 44 CB 55 6A 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000016A53F91D90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000016A53F929F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000016A53FA6F00, 16 bytes long.
 Data: < {&#250;Sj           > 08 7B FA 53 6A 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016A53FA6870, 16 bytes long.
 Data: <&#224;z&#250;Sj           > E0 7A FA 53 6A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016A53FA24B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000016A53FA6820, 16 bytes long.
 Data: <&#184;z&#250;Sj           > B8 7A FA 53 6A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016A53FA6EB0, 16 bytes long.
 Data: < z&#250;Sj           > 90 7A FA 53 6A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016A53FA72C0, 16 bytes long.
 Data: <hz&#250;Sj           > 68 7A FA 53 6A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016A53FA7770, 16 bytes long.
 Data: <@z&#250;Sj           > 40 7A FA 53 6A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016A53FA6400, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000016A53FA6B40, 16 bytes long.
 Data: <&#184;5&#249;Sj           > B8 35 F9 53 6A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016A53FA2AB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000016A53FA6C80, 16 bytes long.
 Data: < 5&#249;Sj           > 90 35 F9 53 6A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016A53FA6DC0, 16 bytes long.
 Data: <h5&#249;Sj           > 68 35 F9 53 6A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016A53FA7540, 16 bytes long.
 Data: <@5&#249;Sj           > 40 35 F9 53 6A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016A53FA6CD0, 16 bytes long.
 Data: < 5&#249;Sj           > 18 35 F9 53 6A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016A53FA74F0, 16 bytes long.
 Data: <&#240;4&#249;Sj           > F0 34 F9 53 6A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016A53FA7180, 16 bytes long.
 Data: <&#200;4&#249;Sj           > C8 34 F9 53 6A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016A53FA29F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000016A53FA76D0, 16 bytes long.
 Data: <&#160;4&#249;Sj           > A0 34 F9 53 6A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016A53F934A0, 320 bytes long.
 Data: <&#208;v&#250;Sj   &#240;)&#250;Sj   > D0 76 FA 53 6A 01 00 00 F0 29 FA 53 6A 01 00 00 
{277} normal block at 0x0000016A53FA6960, 16 bytes long.
 Data: < z&#250;Sj           > 20 7A FA 53 6A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016A53FA70E0, 16 bytes long.
 Data: <&#248;y&#250;Sj           > F8 79 FA 53 6A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016A53FA1C70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000016A53FA74A0, 16 bytes long.
 Data: <&#208;y&#250;Sj           > D0 79 FA 53 6A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016A53FA2630, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000016A53FA7450, 16 bytes long.
 Data: < y&#250;Sj           > 18 79 FA 53 6A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016A53FA7270, 16 bytes long.
 Data: <&#240;x&#250;Sj           > F0 78 FA 53 6A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016A53FA7090, 16 bytes long.
 Data: <&#200;x&#250;Sj           > C8 78 FA 53 6A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016A53FA73B0, 16 bytes long.
 Data: <&#160;x&#250;Sj           > A0 78 FA 53 6A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016A53FA7720, 16 bytes long.
 Data: <xx&#250;Sj           > 78 78 FA 53 6A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016A53FA7630, 16 bytes long.
 Data: <Px&#250;Sj           > 50 78 FA 53 6A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016A53FA7220, 16 bytes long.
 Data: < c&#250;Sj           > 20 63 FA 53 6A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016A53FA6320, 40 bytes long.
 Data: < r&#250;Sj   &#208; &#197;Uj   > 20 72 FA 53 6A 01 00 00 D0 8F C5 55 6A 01 00 00 
{263} normal block at 0x0000016A53FA6AF0, 16 bytes long.
 Data: <0x&#250;Sj           > 30 78 FA 53 6A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016A53FA7040, 16 bytes long.
 Data: < x&#250;Sj           > 08 78 FA 53 6A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016A53FA2450, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000016A53FA6A00, 16 bytes long.
 Data: <&#224;w&#250;Sj           > E0 77 FA 53 6A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016A53FA77E0, 992 bytes long.
 Data: < j&#250;Sj   P$&#250;Sj   > 00 6A FA 53 6A 01 00 00 50 24 FA 53 6A 01 00 00 
{95} normal block at 0x0000016A53FA2270, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000016A53F9E180, 16 bytes long.
 Data: <&#176;b&#250;Sj           > B0 62 FA 53 6A 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000016A53FA62B0, 40 bytes long.
 Data: < &#225;&#249;Sj   p"&#250;Sj   > 80 E1 F9 53 6A 01 00 00 70 22 FA 53 6A 01 00 00 
{72} normal block at 0x0000016A53F9E4A0, 16 bytes long.
 Data: < &#234;&#212;b&#246;           > 80 EA D4 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000016A53F9E630, 16 bytes long.
 Data: <@&#233;&#212;b&#246;           > 40 E9 D4 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000016A53F9E400, 16 bytes long.
 Data: <&#248;W&#209;b&#246;           > F8 57 D1 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016A53F9E3B0, 16 bytes long.
 Data: <&#216;W&#209;b&#246;           > D8 57 D1 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016A53F9E360, 16 bytes long.
 Data: <P &#209;b&#246;           > 50 04 D1 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016A53F9ED60, 16 bytes long.
 Data: <0 &#209;b&#246;           > 30 04 D1 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016A53F9E5E0, 16 bytes long.
 Data: <&#224; &#209;b&#246;           > E0 02 D1 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016A53F9ECC0, 16 bytes long.
 Data: <  &#209;b&#246;           > 10 04 D1 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016A53F9E450, 16 bytes long.
 Data: <p &#209;b&#246;           > 70 04 D1 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016A53F9E950, 16 bytes long.
 Data: < &#192;&#207;b&#246;           > 18 C0 CF 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra