Task 38598897

Name p38_A27_A32_r0_5-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND1400_8
Workunit 31553398
Created 8 Apr 2026, 13:09:40 UTC
Sent 8 Apr 2026, 13:09:44 UTC
Report deadline 13 Apr 2026, 13:09:44 UTC
Received 8 Apr 2026, 20:23:26 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 651855
Run time 1 min 9 sec
CPU time
Validate state Invalid
Credit 0.00
Device peak FLOPS 29,773.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 10.01 MB
Peak swap size 5.04 MB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
22:22:09 (9536): wrapper (7.9.26016): starting
22:22:09 (9536): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A32_input.yaml
run.bat
run.sh
22:22:10 (9536): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:22:10 (9536): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 443, in start_worker
    self._openmm_worker_body()
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 198, in _openmm_worker_body
    self.ommsystem.create_system()
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommsystem.py", line 872, in create_system
    self.load_system()
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommsystem.py", line 91, in load_system
    self.pdb = PDBFile(self.pdbtopfile)
               ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\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'
22:22:16 (9536): C:/Windows/system32/cmd.exe exited; CPU time 0.000000
22:22:16 (9536): app exit status: 0x16
22:22:16 (9536): 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: 236163 bytes.
Dumping objects ->
{3835226} normal block at 0x00000000005E2F90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x00000000005E2AC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x00000000005E2C80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x00000000005E2CF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x00000000005E2D60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x00000000025F9BF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835140} normal block at 0x00000000025F1350, 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) : {3835137} normal block at 0x00000000005DC950, 8 bytes long.
 Data: <  7     > 00 00 37 02 00 00 00 00 
{3834535} normal block at 0x00000000025F0DA0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x00000000005DC2C0, 8 bytes long.
 Data: < &#221;^     > 90 DD 5E 02 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x00000000005D4F30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000000005D6040, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x00000000005E21B0, 16 bytes long.
 Data: < )^             > 08 29 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000000005E2070, 16 bytes long.
 Data: <&#224;(^             > E0 28 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000000005E08B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x00000000005E1DA0, 16 bytes long.
 Data: <&#184;(^             > B8 28 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000000005E1D00, 16 bytes long.
 Data: < (^             > 90 28 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000000005E22A0, 16 bytes long.
 Data: <h(^             > 68 28 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000000005E24D0, 16 bytes long.
 Data: <@(^             > 40 28 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000000005E2EB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x00000000005E2020, 16 bytes long.
 Data: < &#189;\             > 08 BD 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000000005E0730, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x00000000005E1800, 16 bytes long.
 Data: <&#224;&#188;\             > E0 BC 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000000005E1FD0, 16 bytes long.
 Data: <&#184;&#188;\             > B8 BC 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000000005E1AD0, 16 bytes long.
 Data: < &#188;\             > 90 BC 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000000005E2390, 16 bytes long.
 Data: <h&#188;\             > 68 BC 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000000005E1B20, 16 bytes long.
 Data: <@&#188;\             > 40 BC 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000000005E2160, 16 bytes long.
 Data: < &#188;\             > 18 BC 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000000005E1450, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x00000000005E1C60, 16 bytes long.
 Data: <&#240;&#187;\             > F0 BB 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000000005CBBF0, 320 bytes long.
 Data: <` ^     P ^     > 60 1C 5E 00 00 00 00 00 50 14 5E 00 00 00 00 00 
{267} normal block at 0x00000000005E2110, 16 bytes long.
 Data: < (^             > 20 28 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000000005E2250, 16 bytes long.
 Data: <&#248;'^             > F8 27 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000000005E06D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x00000000005E1990, 16 bytes long.
 Data: <&#208;'^             > D0 27 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000000005E0670, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x00000000005E2430, 16 bytes long.
 Data: < '^             > 18 27 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000000005E23E0, 16 bytes long.
 Data: <&#240;&^             > F0 26 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000000005E1F30, 16 bytes long.
 Data: <&#200;&^             > C8 26 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000000005E1F80, 16 bytes long.
 Data: <&#160;&^             > A0 26 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000000005E1B70, 16 bytes long.
 Data: <x&^             > 78 26 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000000005E2480, 16 bytes long.
 Data: <P&^             > 50 26 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000000005E1D50, 16 bytes long.
 Data: <&#192;&#223;\             > C0 DF 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000000005CDFC0, 40 bytes long.
 Data: <P ^     &#240;&#155;_     > 50 1D 5E 00 00 00 00 00 F0 9B 5F 02 00 00 00 00 
{253} normal block at 0x00000000005E16C0, 16 bytes long.
 Data: <0&^             > 30 26 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000000005E1C10, 16 bytes long.
 Data: < &^             > 08 26 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000000005E0610, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x00000000005E1620, 16 bytes long.
 Data: <&#224;%^             > E0 25 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000000005E25E0, 992 bytes long.
 Data: <  ^       ^     > 20 16 5E 00 00 00 00 00 10 06 5E 00 00 00 00 00 
{85} normal block at 0x00000000005E14B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x00000000005DC6D0, 16 bytes long.
 Data: <&#160;&#232;\             > A0 E8 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000000005CE8A0, 40 bytes long.
 Data: <&#208;&#198;]     &#176; ^     > D0 C6 5D 00 00 00 00 00 B0 14 5E 00 00 00 00 00 
{62} normal block at 0x00000000005DC3B0, 16 bytes long.
 Data: < &#234; &#191;&#246;           > 80 EA 1E BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000000005DC8B0, 16 bytes long.
 Data: <@&#233; &#191;&#246;           > 40 E9 1E BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000000005DC360, 16 bytes long.
 Data: <&#248;W &#191;&#246;           > F8 57 1B BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000000005DC810, 16 bytes long.
 Data: <&#216;W &#191;&#246;           > D8 57 1B BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000000005DC400, 16 bytes long.
 Data: <P  &#191;&#246;           > 50 04 1B BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000000005DC270, 16 bytes long.
 Data: <0  &#191;&#246;           > 30 04 1B BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000000005DCC20, 16 bytes long.
 Data: <&#224;  &#191;&#246;           > E0 02 1B BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000000005DCCC0, 16 bytes long.
 Data: <   &#191;&#246;           > 10 04 1B BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000000005DC450, 16 bytes long.
 Data: <p  &#191;&#246;           > 70 04 1B BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000000005DCB30, 16 bytes long.
 Data: < &#192; &#191;&#246;           > 18 C0 19 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra