Task 38582484

Name HIF2A_A40_A25_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND9343_0
Workunit 31546792
Created 13 Dec 2025, 5:54:56 UTC
Sent 13 Dec 2025, 5:55:05 UTC
Report deadline 18 Dec 2025, 5:55:05 UTC
Received 13 Dec 2025, 11:06:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 5 hours 4 min 25 sec
CPU time 5 hours 0 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 479.01 MB
Peak swap size 12.78 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:02:00 (32236): wrapper (7.9.26016): starting
22:02:00 (32236): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A25_0.pdb
QB_A40_A25_0.xml
QB_A40_A25_equil.pdb
QB_A40_A25.inpcrd
QB_A40_A25_input.yaml
QB_A40_A25_mdlambda.pdb
QB_A40_A25_min.pdb
QB_A40_A25_npt.pdb
QB_A40_A25.pdb
QB_A40_A25.prmtop
QB_A40_A25_sys.xml
QB_A40_A25_therm.pdb
run.bat
run.sh
22:02:01 (32236): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:02:01 (32236): 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\21\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\21\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
03:05:51 (32236): C:/Windows/system32/cmd.exe exited; CPU time 18051.218750
03:05:51 (32236): 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: 306643817 bytes.
Dumping objects ->
{3835312} normal block at 0x0000029DBCF9C260, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835301} normal block at 0x0000029DBCF9D0D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835290} normal block at 0x0000029DBCF9CEA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835279} normal block at 0x0000029DBB234EC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000029DBB234E50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835237} normal block at 0x0000029DBCFE51F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000029DBCFFE520, 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) : {3835223} normal block at 0x0000029DBB22DC10, 8 bytes long.
 Data: <   &#187;    > 00 00 20 BB 9D 02 00 00 
{3834575} normal block at 0x0000029DBCFFECB0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000029DBB22D210, 8 bytes long.
 Data: < &#214;!&#187;    > 00 D6 21 BB 9D 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000029DBB220F00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000029DBB222510, 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 0x0000029DBB235B20, 16 bytes long.
 Data: <(g#&#187;            > 28 67 23 BB 9D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029DBB236250, 16 bytes long.
 Data: < g#&#187;            > 00 67 23 BB 9D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029DBB230D30, 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 0x0000029DBB235B70, 16 bytes long.
 Data: <&#216;f#&#187;            > D8 66 23 BB 9D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029DBB235E40, 16 bytes long.
 Data: <&#176;f#&#187;            > B0 66 23 BB 9D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029DBB236200, 16 bytes long.
 Data: < f#&#187;            > 88 66 23 BB 9D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029DBB235850, 16 bytes long.
 Data: <`f#&#187;            > 60 66 23 BB 9D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029DBB234D00, 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 0x0000029DBB2361B0, 16 bytes long.
 Data: <H "&#187;            > 48 06 22 BB 9D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029DBB231270, 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 0x0000029DBB235670, 16 bytes long.
 Data: <  "&#187;            > 20 06 22 BB 9D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029DBB236160, 16 bytes long.
 Data: <&#248; "&#187;            > F8 05 22 BB 9D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029DBB236070, 16 bytes long.
 Data: <&#208; "&#187;            > D0 05 22 BB 9D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029DBB2354E0, 16 bytes long.
 Data: <&#168; "&#187;            > A8 05 22 BB 9D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029DBB235A30, 16 bytes long.
 Data: <  "&#187;            > 80 05 22 BB 9D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029DBB235CB0, 16 bytes long.
 Data: <X "&#187;            > 58 05 22 BB 9D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029DBB231750, 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 0x0000029DBB235A80, 16 bytes long.
 Data: <0 "&#187;            > 30 05 22 BB 9D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029DBB220530, 320 bytes long.
 Data: < Z#&#187;    P #&#187;    > 80 5A 23 BB 9D 02 00 00 50 17 23 BB 9D 02 00 00 
{276} normal block at 0x0000029DBB236110, 16 bytes long.
 Data: <@f#&#187;            > 40 66 23 BB 9D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029DBB235DF0, 16 bytes long.
 Data: < f#&#187;            > 18 66 23 BB 9D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029DBB231150, 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 0x0000029DBB235DA0, 16 bytes long.
 Data: <&#240;e#&#187;            > F0 65 23 BB 9D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029DBB230B50, 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 0x0000029DBB2359E0, 16 bytes long.
 Data: <8e#&#187;            > 38 65 23 BB 9D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029DBB2357B0, 16 bytes long.
 Data: < e#&#187;            > 10 65 23 BB 9D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029DBB235490, 16 bytes long.
 Data: <&#232;d#&#187;            > E8 64 23 BB 9D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029DBB236020, 16 bytes long.
 Data: <&#192;d#&#187;            > C0 64 23 BB 9D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029DBB235FD0, 16 bytes long.
 Data: < d#&#187;            > 98 64 23 BB 9D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029DBB235F80, 16 bytes long.
 Data: <pd#&#187;            > 70 64 23 BB 9D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029DBB235440, 16 bytes long.
 Data: < I#&#187;            > 80 49 23 BB 9D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029DBB234980, 40 bytes long.
 Data: <@T#&#187;    &#240;Q&#254;&#188;    > 40 54 23 BB 9D 02 00 00 F0 51 FE BC 9D 02 00 00 
{262} normal block at 0x0000029DBB2358A0, 16 bytes long.
 Data: <Pd#&#187;            > 50 64 23 BB 9D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029DBB2358F0, 16 bytes long.
 Data: <(d#&#187;            > 28 64 23 BB 9D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029DBB231510, 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 0x0000029DBB235990, 16 bytes long.
 Data: < d#&#187;            > 00 64 23 BB 9D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029DBB236400, 992 bytes long.
 Data: < Y#&#187;      #&#187;    > 90 59 23 BB 9D 02 00 00 10 15 23 BB 9D 02 00 00 
{94} normal block at 0x0000029DBB231030, 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 0x0000029DBB22D0D0, 16 bytes long.
 Data: <&#208;J#&#187;            > D0 4A 23 BB 9D 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000029DBB234AD0, 40 bytes long.
 Data: <&#208;&#208;"&#187;    0 #&#187;    > D0 D0 22 BB 9D 02 00 00 30 10 23 BB 9D 02 00 00 
{71} normal block at 0x0000029DBB22D1C0, 16 bytes long.
 Data: < &#234;&#227;&#221;&#247;           > 80 EA E3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000029DBB22D580, 16 bytes long.
 Data: <@&#233;&#227;&#221;&#247;           > 40 E9 E3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000029DBB22D8A0, 16 bytes long.
 Data: <&#248;W&#224;&#221;&#247;           > F8 57 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029DBB22CF90, 16 bytes long.
 Data: <&#216;W&#224;&#221;&#247;           > D8 57 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029DBB22D4E0, 16 bytes long.
 Data: <P &#224;&#221;&#247;           > 50 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029DBB22D850, 16 bytes long.
 Data: <0 &#224;&#221;&#247;           > 30 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029DBB22D800, 16 bytes long.
 Data: <&#224; &#224;&#221;&#247;           > E0 02 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029DBB22D9E0, 16 bytes long.
 Data: <  &#224;&#221;&#247;           > 10 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029DBB22D440, 16 bytes long.
 Data: <p &#224;&#221;&#247;           > 70 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029DBB22DA80, 16 bytes long.
 Data: < &#192;&#222;&#221;&#247;           > 18 C0 DE DD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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