Task 38583196

Name HIF2A_A33_A12_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND1329_0
Workunit 31547368
Created 13 Dec 2025, 22:04:36 UTC
Sent 13 Dec 2025, 22:04:40 UTC
Report deadline 18 Dec 2025, 22:04:40 UTC
Received 14 Dec 2025, 0:11:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 495923
Run time 2 hours 7 min 3 sec
CPU time 2 hours 7 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,903.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 509.00 MB
Peak swap size 9.58 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:06:10 (32316): wrapper (7.9.26016): starting
16:06:10 (32316): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A12_0.pdb
QB_A33_A12_0.xml
QB_A33_A12_equil.pdb
QB_A33_A12.inpcrd
QB_A33_A12_input.yaml
QB_A33_A12_mdlambda.pdb
QB_A33_A12_min.pdb
QB_A33_A12_npt.pdb
QB_A33_A12.pdb
QB_A33_A12.prmtop
QB_A33_A12_sys.xml
QB_A33_A12_therm.pdb
run.bat
run.sh
16:06:11 (32316): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:06:11 (32316): 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
18:11:00 (32316): C:/Windows/system32/cmd.exe exited; CPU time 7623.406250
18:11:00 (32316): called boinc_finish(0)
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: 181609723 bytes.
Dumping objects ->
{3835285} normal block at 0x0000020D4974AF30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x0000020D4974B400, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835263} normal block at 0x0000020D4974B860, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835252} normal block at 0x0000020D4974B710, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x0000020D4974BBE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835210} normal block at 0x0000020D4B4CC490, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x0000020D4B4E10E0, 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) : {3835196} normal block at 0x0000020D4971E4F0, 8 bytes long.
 Data: <  mI    > 00 00 6D 49 0D 02 00 00 
{3834577} normal block at 0x0000020D4B4E1030, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833975} normal block at 0x0000020D4971DE10, 8 bytes long.
 Data: <P&#220;pI    > 50 DC 70 49 0D 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000020D49711B80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000020D497127F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x0000020D497287C0, 16 bytes long.
 Data: <&#168;&#139;rI            > A8 8B 72 49 0D 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000020D49728220, 16 bytes long.
 Data: < &#139;rI            > 80 8B 72 49 0D 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000020D49720030, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x0000020D49728680, 16 bytes long.
 Data: <X&#139;rI            > 58 8B 72 49 0D 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000020D497285E0, 16 bytes long.
 Data: <0&#139;rI            > 30 8B 72 49 0D 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020D49727FA0, 16 bytes long.
 Data: < &#139;rI            > 08 8B 72 49 0D 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020D49727CD0, 16 bytes long.
 Data: <&#224;&#138;rI            > E0 8A 72 49 0D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020D497240E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x0000020D49728400, 16 bytes long.
 Data: <h qI            > 68 03 71 49 0D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020D4971FE50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x0000020D497284A0, 16 bytes long.
 Data: <@ qI            > 40 03 71 49 0D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020D49728090, 16 bytes long.
 Data: <  qI            > 18 03 71 49 0D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020D49727E60, 16 bytes long.
 Data: <&#240; qI            > F0 02 71 49 0D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020D49728770, 16 bytes long.
 Data: <&#200; qI            > C8 02 71 49 0D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020D49728720, 16 bytes long.
 Data: <&#160; qI            > A0 02 71 49 0D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020D49727F50, 16 bytes long.
 Data: <x qI            > 78 02 71 49 0D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020D49720090, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x0000020D49728590, 16 bytes long.
 Data: <P qI            > 50 02 71 49 0D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020D49710250, 320 bytes long.
 Data: < &#133;rI      rI    > 90 85 72 49 0D 02 00 00 90 00 72 49 0D 02 00 00 
{283} normal block at 0x0000020D497278C0, 16 bytes long.
 Data: <&#192;&#138;rI            > C0 8A 72 49 0D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020D49727C80, 16 bytes long.
 Data: < &#138;rI            > 98 8A 72 49 0D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020D49720570, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x0000020D49728360, 16 bytes long.
 Data: <p&#138;rI            > 70 8A 72 49 0D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020D4971FC70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x0000020D49727960, 16 bytes long.
 Data: <&#184;&#137;rI            > B8 89 72 49 0D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020D497283B0, 16 bytes long.
 Data: < &#137;rI            > 90 89 72 49 0D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020D49728630, 16 bytes long.
 Data: <h&#137;rI            > 68 89 72 49 0D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020D49728540, 16 bytes long.
 Data: <@&#137;rI            > 40 89 72 49 0D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020D497282C0, 16 bytes long.
 Data: < &#137;rI            > 18 89 72 49 0D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020D49728040, 16 bytes long.
 Data: <&#240; rI            > F0 88 72 49 0D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020D49728310, 16 bytes long.
 Data: <@>rI            > 40 3E 72 49 0D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020D49723E40, 40 bytes long.
 Data: < &#131;rI     &#196;LK    > 10 83 72 49 0D 02 00 00 90 C4 4C 4B 0D 02 00 00 
{269} normal block at 0x0000020D49728270, 16 bytes long.
 Data: <&#208; rI            > D0 88 72 49 0D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020D49727FF0, 16 bytes long.
 Data: <&#168; rI            > A8 88 72 49 0D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020D4971FBB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x0000020D49727E10, 16 bytes long.
 Data: <  rI            > 80 88 72 49 0D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020D49728880, 992 bytes long.
 Data: < ~rI    &#176;&#251;qI    > 10 7E 72 49 0D 02 00 00 B0 FB 71 49 0D 02 00 00 
{101} normal block at 0x0000020D497204B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x0000020D4971E310, 16 bytes long.
 Data: < @rI            > 00 40 72 49 0D 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x0000020D49724000, 40 bytes long.
 Data: < &#227;qI    &#176; rI    > 10 E3 71 49 0D 02 00 00 B0 04 72 49 0D 02 00 00 
{78} normal block at 0x0000020D4971DD70, 16 bytes long.
 Data: < &#234;H&#218;&#247;           > 80 EA 48 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000020D4971DC80, 16 bytes long.
 Data: <@&#233;H&#218;&#247;           > 40 E9 48 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000020D4971DA50, 16 bytes long.
 Data: <&#248;WE&#218;&#247;           > F8 57 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000020D4971D960, 16 bytes long.
 Data: <&#216;WE&#218;&#247;           > D8 57 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000020D4971E450, 16 bytes long.
 Data: <P E&#218;&#247;           > 50 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000020D4971DEB0, 16 bytes long.
 Data: <0 E&#218;&#247;           > 30 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000020D4971E220, 16 bytes long.
 Data: <&#224; E&#218;&#247;           > E0 02 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020D4971DD20, 16 bytes long.
 Data: <  E&#218;&#247;           > 10 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020D4971DF50, 16 bytes long.
 Data: <p E&#218;&#247;           > 70 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020D4971DF00, 16 bytes long.
 Data: < &#192;C&#218;&#247;           > 18 C0 43 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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