Task 38582047

Name HIF2A_A08_A36_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND2099_0
Workunit 31546418
Created 12 Dec 2025, 19:48:00 UTC
Sent 12 Dec 2025, 19:48:04 UTC
Report deadline 17 Dec 2025, 19:48:04 UTC
Received 14 Dec 2025, 9:13:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641248
Run time 6 hours 36 min 33 sec
CPU time 6 hours 36 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,743.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 503.80 MB
Peak swap size 11.01 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
03:37:49 (7924): wrapper (7.9.26016): starting
03:37:49 (7924): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A36_0.pdb
QB_A08_A36_0.xml
QB_A08_A36_equil.pdb
QB_A08_A36.inpcrd
QB_A08_A36_input.yaml
QB_A08_A36_mdlambda.pdb
QB_A08_A36_min.pdb
QB_A08_A36_npt.pdb
QB_A08_A36.pdb
QB_A08_A36.prmtop
QB_A08_A36_sys.xml
QB_A08_A36_therm.pdb
run.bat
run.sh
03:37:50 (7924): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:37:50 (7924): 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\28\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\28\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
10:13:14 (7924): C:/Windows/system32/cmd.exe exited; CPU time 23785.593750
10:13:14 (7924): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 371468303 bytes.
Dumping objects ->
{3835468} normal block at 0x000002A922BCBA70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835457} normal block at 0x000002A922BCBED0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835446} normal block at 0x000002A920E45C40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835435} normal block at 0x000002A920E45BD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x000002A920E462D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835393} normal block at 0x000002A922BB6810, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x000002A922C14BA0, 180 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) : {3835379} normal block at 0x000002A920E3EA40, 8 bytes long.
 Data: <  =!&#169;   > 00 00 3D 21 A9 02 00 00 
{3834661} normal block at 0x000002A922C14240, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002A920E3ED60, 8 bytes long.
 Data: < R&#193;"&#169;   > 00 52 C1 22 A9 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002A920E30910, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A920E31870, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002A920E47010, 16 bytes long.
 Data: <&#200;v&#228; &#169;           > C8 76 E4 20 A9 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A920E46DE0, 16 bytes long.
 Data: <&#160;v&#228; &#169;           > A0 76 E4 20 A9 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A920E42190, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002A920E47290, 16 bytes long.
 Data: <xv&#228; &#169;           > 78 76 E4 20 A9 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A920E46D40, 16 bytes long.
 Data: <Pv&#228; &#169;           > 50 76 E4 20 A9 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A920E46CA0, 16 bytes long.
 Data: <(v&#228; &#169;           > 28 76 E4 20 A9 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A920E46BB0, 16 bytes long.
 Data: < v&#228; &#169;           > 00 76 E4 20 A9 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A920E45E70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002A920E46B60, 16 bytes long.
 Data: <  &#227; &#169;           > 98 06 E3 20 A9 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A920E42550, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002A920E46CF0, 16 bytes long.
 Data: <p &#227; &#169;           > 70 06 E3 20 A9 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A920E46C00, 16 bytes long.
 Data: <H &#227; &#169;           > 48 06 E3 20 A9 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A920E46F70, 16 bytes long.
 Data: <  &#227; &#169;           > 20 06 E3 20 A9 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A920E468E0, 16 bytes long.
 Data: <&#248; &#227; &#169;           > F8 05 E3 20 A9 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A920E46B10, 16 bytes long.
 Data: <&#208; &#227; &#169;           > D0 05 E3 20 A9 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A920E46A20, 16 bytes long.
 Data: <&#168; &#227; &#169;           > A8 05 E3 20 A9 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A920E424F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002A920E46930, 16 bytes long.
 Data: <  &#227; &#169;           > 80 05 E3 20 A9 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A920E30580, 320 bytes long.
 Data: <0i&#228; &#169;   &#240;$&#228; &#169;   > 30 69 E4 20 A9 02 00 00 F0 24 E4 20 A9 02 00 00 
{275} normal block at 0x000002A920E469D0, 16 bytes long.
 Data: <&#224;u&#228; &#169;           > E0 75 E4 20 A9 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A920E46660, 16 bytes long.
 Data: <&#184;u&#228; &#169;           > B8 75 E4 20 A9 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A920E42490, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002A920E47100, 16 bytes long.
 Data: < u&#228; &#169;           > 90 75 E4 20 A9 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A920E41D10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002A920E46890, 16 bytes long.
 Data: <&#216;t&#228; &#169;           > D8 74 E4 20 A9 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A920E46980, 16 bytes long.
 Data: <&#176;t&#228; &#169;           > B0 74 E4 20 A9 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A920E46700, 16 bytes long.
 Data: < t&#228; &#169;           > 88 74 E4 20 A9 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A920E47150, 16 bytes long.
 Data: <`t&#228; &#169;           > 60 74 E4 20 A9 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A920E46610, 16 bytes long.
 Data: <8t&#228; &#169;           > 38 74 E4 20 A9 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A920E47060, 16 bytes long.
 Data: < t&#228; &#169;           > 10 74 E4 20 A9 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A920E46A70, 16 bytes long.
 Data: <P_&#228; &#169;           > 50 5F E4 20 A9 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A920E45F50, 40 bytes long.
 Data: <pj&#228; &#169;    h&#187;"&#169;   > 70 6A E4 20 A9 02 00 00 10 68 BB 22 A9 02 00 00 
{261} normal block at 0x000002A920E46840, 16 bytes long.
 Data: <&#240;s&#228; &#169;           > F0 73 E4 20 A9 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A920E46750, 16 bytes long.
 Data: <&#200;s&#228; &#169;           > C8 73 E4 20 A9 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A920E423D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002A920E46430, 16 bytes long.
 Data: <&#160;s&#228; &#169;           > A0 73 E4 20 A9 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A920E473A0, 992 bytes long.
 Data: <0d&#228; &#169;   &#208;#&#228; &#169;   > 30 64 E4 20 A9 02 00 00 D0 23 E4 20 A9 02 00 00 
{93} normal block at 0x000002A920E41E30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002A920E3EB30, 16 bytes long.
 Data: <&#224;&#227;&#226; &#169;           > E0 E3 E2 20 A9 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002A920E2E3E0, 40 bytes long.
 Data: <0&#235;&#227; &#169;   0 &#228; &#169;   > 30 EB E3 20 A9 02 00 00 30 1E E4 20 A9 02 00 00 
{70} normal block at 0x000002A920E3ECC0, 16 bytes long.
 Data: < &#234;X(&#246;           > 80 EA 58 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A920E3E720, 16 bytes long.
 Data: <@&#233;X(&#246;           > 40 E9 58 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A920E3DF00, 16 bytes long.
 Data: <&#248;WU(&#246;           > F8 57 55 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A920E3E1D0, 16 bytes long.
 Data: <&#216;WU(&#246;           > D8 57 55 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A920E3E950, 16 bytes long.
 Data: <P U(&#246;           > 50 04 55 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A920E3EBD0, 16 bytes long.
 Data: <0 U(&#246;           > 30 04 55 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A920E3E900, 16 bytes long.
 Data: <&#224; U(&#246;           > E0 02 55 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A920E3E9A0, 16 bytes long.
 Data: <  U(&#246;           > 10 04 55 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A920E3EC70, 16 bytes long.
 Data: <p U(&#246;           > 70 04 55 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A920E3E0E0, 16 bytes long.
 Data: < &#192;S(&#246;           > 18 C0 53 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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