Task 38582212

Name HIF2A_A24_A43_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND2310_5
Workunit 31545961
Created 12 Dec 2025, 23:26:43 UTC
Sent 12 Dec 2025, 23:26:44 UTC
Report deadline 17 Dec 2025, 23:26:44 UTC
Received 12 Dec 2025, 23:30:02 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 580503
Run time 1 min
CPU time
Validate state Invalid
Credit 0.00
Device peak FLOPS 10,606.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 48.63 MB
Peak swap size 36.24 MB
Peak disk usage 1.43 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
���������� ������� �� ����� �������� (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
04:27:47 (12016): wrapper (7.9.26016): starting
04:27:47 (12016): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A43_0.xml
QB_A24_A43.inpcrd
QB_A24_A43_input.yaml
QB_A24_A43.prmtop
run.bat
run.sh
04:27:48 (12016): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:27:48 (12016): 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 'G:\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 'G:\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 "G:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "G:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "G:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 408, in __init__
    super().__init__(command_file, options)
  File "G:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 23, in __init__
    super().__init__(command_file, options)
  File "G:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 53, in __init__
    self._checkInput()
  File "G:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 265, in _checkInput
    super()._checkInput()
  File "G:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 157, in _checkInput
    self._exit('JOB_TRANSPORT needs to be specified')
  File "G:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 69, in _exit
    self.checkpointJob()
  File "G:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 47, in checkpointJob
    for repl in range(self.nreplicas):
                      ^^^^^^^^^^^^^^
  File "G:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 131, in __getattribute__
    return object.__getattribute__(self,name)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
AttributeError: 'openmm_job_RBFE' object has no attribute 'nreplicas'
04:27:57 (12016): C:/Windows/system32/cmd.exe exited; CPU time 0.000000
04:27:57 (12016): app exit status: 0x16
04:27:57 (12016): 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: 219219 bytes.
Dumping objects ->
{3835239} normal block at 0x000001B14FA814F0, 48 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000001B14FA81480, 48 bytes long.
 Data: <HOME=G:\ProgramD> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x000001B14FA81100, 48 bytes long.
 Data: <TMP=G:\ProgramDa> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835206} normal block at 0x000001B14FA807D0, 48 bytes long.
 Data: <TEMP=G:\ProgramD> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x000001B14FA815D0, 48 bytes long.
 Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61 
{3835164} normal block at 0x000001B14FBBA5F0, 64 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835153} normal block at 0x000001B14FC1B7D0, 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) : {3835150} normal block at 0x000001B14E0E61F0, 8 bytes long.
 Data: <  &#169;O&#177;   > 00 00 A9 4F B1 01 00 00 
{3834551} normal block at 0x000001B14FC1B9E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833973} normal block at 0x000001B14E0E6740, 8 bytes long.
 Data: <&#192; &#198;O&#177;   > C0 20 C6 4F B1 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001B14E0F0130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001B14E0F1070, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001B14E0F12B0, 16 bytes long.
 Data: < & N&#177;           > 08 26 0F 4E B1 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001B14E0F1A80, 16 bytes long.
 Data: <&#224;% N&#177;           > E0 25 0F 4E B1 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001B14E0E9790, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001B14E0F13F0, 16 bytes long.
 Data: <&#184;% N&#177;           > B8 25 0F 4E B1 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B14E0F1210, 16 bytes long.
 Data: <&#144;% N&#177;           > 90 25 0F 4E B1 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B14E0F20C0, 16 bytes long.
 Data: <h% N&#177;           > 68 25 0F 4E B1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B14E0F19E0, 16 bytes long.
 Data: <@% N&#177;           > 40 25 0F 4E B1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B14E0EA740, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001B14E0F2020, 16 bytes long.
 Data: <   N&#177;           > 08 10 0F 4E B1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B14E0E9BB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001B14E0F1E40, 16 bytes long.
 Data: <&#224;  N&#177;           > E0 0F 0F 4E B1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B14E0F1300, 16 bytes long.
 Data: <&#184;  N&#177;           > B8 0F 0F 4E B1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B14E0F1D00, 16 bytes long.
 Data: <&#144;  N&#177;           > 90 0F 0F 4E B1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B14E0F1BC0, 16 bytes long.
 Data: <h  N&#177;           > 68 0F 0F 4E B1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B14E0F1DA0, 16 bytes long.
 Data: <@  N&#177;           > 40 0F 0F 4E B1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B14E0F1760, 16 bytes long.
 Data: <   N&#177;           > 18 0F 0F 4E B1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B14E0E9550, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001B14E0F1710, 16 bytes long.
 Data: <&#240;  N&#177;           > F0 0E 0F 4E B1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B14E0F0EF0, 320 bytes long.
 Data: <   N&#177;   P&#149; N&#177;   > 10 17 0F 4E B1 01 00 00 50 95 0E 4E B1 01 00 00 
{282} normal block at 0x000001B14E0F1A30, 16 bytes long.
 Data: < % N&#177;           > 20 25 0F 4E B1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B14E0F1620, 16 bytes long.
 Data: <&#248;$ N&#177;           > F8 24 0F 4E B1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B14E0E8E30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001B14E0F1260, 16 bytes long.
 Data: <&#208;$ N&#177;           > D0 24 0F 4E B1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B14E0E9490, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001B14E0F1440, 16 bytes long.
 Data: < $ N&#177;           > 18 24 0F 4E B1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B14E0F1FD0, 16 bytes long.
 Data: <&#240;# N&#177;           > F0 23 0F 4E B1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B14E0F15D0, 16 bytes long.
 Data: <&#200;# N&#177;           > C8 23 0F 4E B1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B14E0F13A0, 16 bytes long.
 Data: <&#160;# N&#177;           > A0 23 0F 4E B1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B14E0F16C0, 16 bytes long.
 Data: <x# N&#177;           > 78 23 0F 4E B1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B14E0F1D50, 16 bytes long.
 Data: <P# N&#177;           > 50 23 0F 4E B1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B14E0F1CB0, 16 bytes long.
 Data: <&#192;&#170; N&#177;           > C0 AA 0E 4E B1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B14E0EAAC0, 40 bytes long.
 Data: <&#176;  N&#177;   &#240;&#165;&#187;O&#177;   > B0 1C 0F 4E B1 01 00 00 F0 A5 BB 4F B1 01 00 00 
{268} normal block at 0x000001B14E0F1F30, 16 bytes long.
 Data: <0# N&#177;           > 30 23 0F 4E B1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B14E0F1580, 16 bytes long.
 Data: < # N&#177;           > 08 23 0F 4E B1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B14E0E92B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001B14E0F2070, 16 bytes long.
 Data: <&#224;" N&#177;           > E0 22 0F 4E B1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B14E0F22E0, 992 bytes long.
 Data: <p  N&#177;   &#176;&#146; N&#177;   > 70 20 0F 4E B1 01 00 00 B0 92 0E 4E B1 01 00 00 
{100} normal block at 0x000001B14E0E8D70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001B14E0E6290, 16 bytes long.
 Data: <`&#173; N&#177;           > 60 AD 0E 4E B1 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001B14E0EAD60, 40 bytes long.
 Data: <&#144;b N&#177;   p&#141; N&#177;   > 90 62 0E 4E B1 01 00 00 70 8D 0E 4E B1 01 00 00 
{77} normal block at 0x000001B14E0E6A60, 16 bytes long.
 Data: <&#128;&#234;&#248; &#247;           > 80 EA F8 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001B14E0E61A0, 16 bytes long.
 Data: <@&#233;&#248; &#247;           > 40 E9 F8 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001B14E0E66A0, 16 bytes long.
 Data: <&#248;W&#245; &#247;           > F8 57 F5 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001B14E0E6380, 16 bytes long.
 Data: <&#216;W&#245; &#247;           > D8 57 F5 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001B14E0E6470, 16 bytes long.
 Data: <P &#245; &#247;           > 50 04 F5 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B14E0E6880, 16 bytes long.
 Data: <0 &#245; &#247;           > 30 04 F5 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B14E0E6830, 16 bytes long.
 Data: <&#224; &#245; &#247;           > E0 02 F5 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B14E0E6CE0, 16 bytes long.
 Data: <  &#245; &#247;           > 10 04 F5 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B14E0E6BF0, 16 bytes long.
 Data: <p &#245; &#247;           > 70 04 F5 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B14E0E6B50, 16 bytes long.
 Data: < &#192;&#243; &#247;           > 18 C0 F3 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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