Task 38584783

Name HIF2A_A05_A12_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND7356_0
Workunit 31548297
Created 18 Dec 2025, 0:34:30 UTC
Sent 18 Dec 2025, 0:34:35 UTC
Report deadline 23 Dec 2025, 0:34:35 UTC
Received 18 Dec 2025, 2:05:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647028
Run time 1 hours 31 min 5 sec
CPU time 1 hours 33 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 54,997.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 517.32 MB
Peak swap size 12.93 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
01:35:26 (38292): wrapper (7.9.26016): starting
01:35:26 (38292): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A12_0.pdb
QB_A05_A12_0.xml
QB_A05_A12_equil.pdb
QB_A05_A12.inpcrd
QB_A05_A12_input.yaml
QB_A05_A12_mdlambda.pdb
QB_A05_A12_min.pdb
QB_A05_A12_npt.pdb
QB_A05_A12.pdb
QB_A05_A12.prmtop
QB_A05_A12_sys.xml
QB_A05_A12_therm.pdb
run.bat
run.sh
01:35:27 (38292): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:35:27 (38292): 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.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
03:04:56 (38292): C:/Windows/system32/cmd.exe exited; CPU time 5591.031250
03:04:56 (38292): called boinc_finish(0)
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: 127386839 bytes.
Dumping objects ->
{3835596} normal block at 0x0000020264770900, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x00000202629B5310, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835574} normal block at 0x00000202629B50E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835563} normal block at 0x00000202629B5070, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835552} normal block at 0x00000202629B5230, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835521} normal block at 0x00000202647E5060, 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) : {3835508} normal block at 0x00000202629ADC20, 8 bytes long.
 Data: <   c    > 00 00 00 63 02 02 00 00 
{3833961} normal block at 0x00000202629AD630, 8 bytes long.
 Data: <`W&#132;d    > 60 57 84 64 02 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000202629A1850, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000202629A1F20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000202629B5CA0, 16 bytes long.
 Data: <&#168;m&#155;b            > A8 6D 9B 62 02 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000202629B6290, 16 bytes long.
 Data: < m&#155;b            > 80 6D 9B 62 02 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000202629AF660, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000202629B6380, 16 bytes long.
 Data: <Xm&#155;b            > 58 6D 9B 62 02 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000202629B66F0, 16 bytes long.
 Data: <0m&#155;b            > 30 6D 9B 62 02 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000202629B60B0, 16 bytes long.
 Data: < m&#155;b            > 08 6D 9B 62 02 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000202629B63D0, 16 bytes long.
 Data: <&#224;l&#155;b            > E0 6C 9B 62 02 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000202629B4EB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000202629B61A0, 16 bytes long.
 Data: <X&#244; b            > 58 F4 99 62 02 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000202629AFC60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000202629B6150, 16 bytes long.
 Data: <0&#244; b            > 30 F4 99 62 02 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000202629B6830, 16 bytes long.
 Data: < &#244; b            > 08 F4 99 62 02 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000202629B6790, 16 bytes long.
 Data: <&#224;&#243; b            > E0 F3 99 62 02 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000202629B6970, 16 bytes long.
 Data: <&#184;&#243; b            > B8 F3 99 62 02 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000202629B61F0, 16 bytes long.
 Data: < &#243; b            > 90 F3 99 62 02 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000202629B5F70, 16 bytes long.
 Data: <h&#243; b            > 68 F3 99 62 02 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000202629AF780, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000202629B65B0, 16 bytes long.
 Data: <@&#243; b            > 40 F3 99 62 02 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002026299F340, 320 bytes long.
 Data: <&#176;e&#155;b     &#247;&#154;b    > B0 65 9B 62 02 02 00 00 80 F7 9A 62 02 02 00 00 
{276} normal block at 0x00000202629B5F20, 16 bytes long.
 Data: <&#192;l&#155;b            > C0 6C 9B 62 02 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000202629B6240, 16 bytes long.
 Data: < l&#155;b            > 98 6C 9B 62 02 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000202629B0140, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000202629B6880, 16 bytes long.
 Data: <pl&#155;b            > 70 6C 9B 62 02 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000202629AFDE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000202629B6420, 16 bytes long.
 Data: <&#184;k&#155;b            > B8 6B 9B 62 02 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000202629B5ED0, 16 bytes long.
 Data: < k&#155;b            > 90 6B 9B 62 02 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000202629B5E30, 16 bytes long.
 Data: <hk&#155;b            > 68 6B 9B 62 02 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000202629B64C0, 16 bytes long.
 Data: <@k&#155;b            > 40 6B 9B 62 02 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000202629B6330, 16 bytes long.
 Data: < k&#155;b            > 18 6B 9B 62 02 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000202629B62E0, 16 bytes long.
 Data: <&#240;j&#155;b            > F0 6A 9B 62 02 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000202629B6100, 16 bytes long.
 Data: <&#240;S&#155;b            > F0 53 9B 62 02 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000202629B53F0, 40 bytes long.
 Data: < a&#155;b    `P~d    > 00 61 9B 62 02 02 00 00 60 50 7E 64 02 02 00 00 
{262} normal block at 0x00000202629B5E80, 16 bytes long.
 Data: <&#208;j&#155;b            > D0 6A 9B 62 02 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000202629B5D40, 16 bytes long.
 Data: <&#168;j&#155;b            > A8 6A 9B 62 02 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000202629AFBA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000202629B5D90, 16 bytes long.
 Data: < j&#155;b            > 80 6A 9B 62 02 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000202629B6A80, 992 bytes long.
 Data: < ]&#155;b    &#160;&#251;&#154;b    > 90 5D 9B 62 02 02 00 00 A0 FB 9A 62 02 02 00 00 
{94} normal block at 0x00000202629AFAE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000202629ADE50, 16 bytes long.
 Data: <0&#236; b            > 30 EC 99 62 02 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002026299EC30, 40 bytes long.
 Data: <P&#222;&#154;b    &#224;&#250;&#154;b    > 50 DE 9A 62 02 02 00 00 E0 FA 9A 62 02 02 00 00 
{71} normal block at 0x00000202629ADBD0, 16 bytes long.
 Data: < &#234;&#222;&#253;&#246;           > 80 EA DE FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000202629ADC70, 16 bytes long.
 Data: <@&#233;&#222;&#253;&#246;           > 40 E9 DE FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000202629ADB80, 16 bytes long.
 Data: <&#248;W&#219;&#253;&#246;           > F8 57 DB FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000202629ADB30, 16 bytes long.
 Data: <&#216;W&#219;&#253;&#246;           > D8 57 DB FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000202629AE080, 16 bytes long.
 Data: <P &#219;&#253;&#246;           > 50 04 DB FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000202629AD3B0, 16 bytes long.
 Data: <0 &#219;&#253;&#246;           > 30 04 DB FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000202629AD450, 16 bytes long.
 Data: <&#224; &#219;&#253;&#246;           > E0 02 DB FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000202629AD900, 16 bytes long.
 Data: <  &#219;&#253;&#246;           > 10 04 DB FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000202629AD950, 16 bytes long.
 Data: <p &#219;&#253;&#246;           > 70 04 DB FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000202629ADF90, 16 bytes long.
 Data: < &#192;&#217;&#253;&#246;           > 18 C0 D9 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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