Task 38582535

Name HIF2A_A29_A22_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND0250_0
Workunit 31546842
Created 13 Dec 2025, 6:54:22 UTC
Sent 13 Dec 2025, 6:54:27 UTC
Report deadline 18 Dec 2025, 6:54:27 UTC
Received 13 Dec 2025, 14:07:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 565703
Run time 1 hours 44 min 1 sec
CPU time 1 hours 44 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,584.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 492.09 MB
Peak swap size 12.79 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:25:06 (1600712): wrapper (7.9.26016): starting
13:25:06 (1600712): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A22_0.pdb
QB_A29_A22_0.xml
QB_A29_A22_equil.pdb
QB_A29_A22.inpcrd
QB_A29_A22_input.yaml
QB_A29_A22_mdlambda.pdb
QB_A29_A22_min.pdb
QB_A29_A22_npt.pdb
QB_A29_A22.pdb
QB_A29_A22.prmtop
QB_A29_A22_sys.xml
QB_A29_A22_therm.pdb
run.bat
run.sh
13:25:07 (1600712): Library/usr/bin/tar.exe exited; CPU time 0.125000
13:25:07 (1600712): 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\3\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\3\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
15:07:16 (1600712): C:/Windows/system32/cmd.exe exited; CPU time 6241.234375
15:07:16 (1600712): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 133283877 bytes.
Dumping objects ->
{3835592} normal block at 0x0000018D5A941100, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835581} normal block at 0x0000018D5A940BC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835570} normal block at 0x0000018D5A941640, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835559} normal block at 0x0000018D5A9415D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x0000018D5A940840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835517} normal block at 0x0000018D5A9F71A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835506} normal block at 0x0000018D58D386B0, 141 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) : {3835503} normal block at 0x0000018D58CDF920, 8 bytes long.
 Data: <   Y    > 00 00 16 59 8D 01 00 00 
{3834721} normal block at 0x0000018D58D38510, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833989} normal block at 0x0000018D58CDF8D0, 8 bytes long.
 Data: <&#160;4&#169;Z    > A0 34 A9 5A 8D 01 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x0000018D58CCE910, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x0000018D58CCA120, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{310} normal block at 0x0000018D58CE0000, 16 bytes long.
 Data: <( &#206;X            > 28 0A CE 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000018D58CDFF10, 16 bytes long.
 Data: <  &#206;X            > 00 0A CE 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000018D58CD9F30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{307} normal block at 0x0000018D58CE0460, 16 bytes long.
 Data: <&#216;	&#206;X            > D8 09 CE 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000018D58CE03C0, 16 bytes long.
 Data: <&#176;	&#206;X            > B0 09 CE 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000018D58CDFF60, 16 bytes long.
 Data: < 	&#206;X            > 88 09 CE 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000018D58CE0280, 16 bytes long.
 Data: <`	&#206;X            > 60 09 CE 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000018D58CDC480, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{302} normal block at 0x0000018D58CDFC40, 16 bytes long.
 Data: < &#186;&#204;X            > 18 BA CC 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000018D58CDAB30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{300} normal block at 0x0000018D58CE0690, 16 bytes long.
 Data: <&#240;&#185;&#204;X            > F0 B9 CC 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000018D58CE0140, 16 bytes long.
 Data: <&#200;&#185;&#204;X            > C8 B9 CC 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000018D58CDFAB0, 16 bytes long.
 Data: <&#160;&#185;&#204;X            > A0 B9 CC 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018D58CDFB00, 16 bytes long.
 Data: <x&#185;&#204;X            > 78 B9 CC 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018D58CE0190, 16 bytes long.
 Data: <P&#185;&#204;X            > 50 B9 CC 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018D58CE00F0, 16 bytes long.
 Data: <(&#185;&#204;X            > 28 B9 CC 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018D58CDA410, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{292} normal block at 0x0000018D58CE0320, 16 bytes long.
 Data: < &#185;&#204;X            > 00 B9 CC 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018D58CCB900, 320 bytes long.
 Data: <  &#206;X     &#164;&#205;X    > 20 03 CE 58 8D 01 00 00 10 A4 CD 58 8D 01 00 00 
{290} normal block at 0x0000018D58CDF880, 16 bytes long.
 Data: <@	&#206;X            > 40 09 CE 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018D58CDF830, 16 bytes long.
 Data: < 	&#206;X            > 18 09 CE 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018D58CD9E70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{287} normal block at 0x0000018D58CDFA60, 16 bytes long.
 Data: <&#240; &#206;X            > F0 08 CE 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018D58CDAAD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{285} normal block at 0x0000018D58CDFC90, 16 bytes long.
 Data: <8 &#206;X            > 38 08 CE 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018D58CDFD30, 16 bytes long.
 Data: <  &#206;X            > 10 08 CE 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018D58CDF790, 16 bytes long.
 Data: <&#232; &#206;X            > E8 07 CE 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018D58CDFBA0, 16 bytes long.
 Data: <&#192; &#206;X            > C0 07 CE 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018D58CE0050, 16 bytes long.
 Data: <  &#206;X            > 98 07 CE 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018D58CE0550, 16 bytes long.
 Data: <p &#206;X            > 70 07 CE 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018D58CDFFB0, 16 bytes long.
 Data: <&#160;&#195;&#205;X            > A0 C3 CD 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018D58CDC3A0, 40 bytes long.
 Data: <&#176;&#255;&#205;X    &#160;q&#159;Z    > B0 FF CD 58 8D 01 00 00 A0 71 9F 5A 8D 01 00 00 
{276} normal block at 0x0000018D58CDF740, 16 bytes long.
 Data: <P &#206;X            > 50 07 CE 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018D58CDFEC0, 16 bytes long.
 Data: <( &#206;X            > 28 07 CE 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018D58CDAA70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{273} normal block at 0x0000018D58CDFE70, 16 bytes long.
 Data: <  &#206;X            > 00 07 CE 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018D58CE0700, 992 bytes long.
 Data: <p&#254;&#205;X    p&#170;&#205;X    > 70 FE CD 58 8D 01 00 00 70 AA CD 58 8D 01 00 00 
{108} normal block at 0x0000018D58CDA890, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{107} normal block at 0x0000018D58CCCB70, 16 bytes long.
 Data: <P&#194;&#205;X            > 50 C2 CD 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x0000018D58CDC250, 40 bytes long.
 Data: <p&#203;&#204;X     &#168;&#205;X    > 70 CB CC 58 8D 01 00 00 90 A8 CD 58 8D 01 00 00 
{85} normal block at 0x0000018D58CCCF80, 16 bytes long.
 Data: < &#234;ng&#246;           > 80 EA 6E 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000018D58CCCEE0, 16 bytes long.
 Data: <@&#233;ng&#246;           > 40 E9 6E 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000018D58CCD980, 16 bytes long.
 Data: <&#248;Wkg&#246;           > F8 57 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000018D58CCD7F0, 16 bytes long.
 Data: <&#216;Wkg&#246;           > D8 57 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000018D58CCD7A0, 16 bytes long.
 Data: <P kg&#246;           > 50 04 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000018D58CCD750, 16 bytes long.
 Data: <0 kg&#246;           > 30 04 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000018D58CCD700, 16 bytes long.
 Data: <&#224; kg&#246;           > E0 02 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000018D58CCCAD0, 16 bytes long.
 Data: <  kg&#246;           > 10 04 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000018D58CCCC10, 16 bytes long.
 Data: <p kg&#246;           > 70 04 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000018D58CCD660, 16 bytes long.
 Data: < &#192;ig&#246;           > 18 C0 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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