Task 38582043

Name HIF2A_A07_A04_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND9220_0
Workunit 31546414
Created 12 Dec 2025, 19:45:15 UTC
Sent 12 Dec 2025, 19:45:19 UTC
Report deadline 17 Dec 2025, 19:45:19 UTC
Received 13 Dec 2025, 0:12:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639495
Run time 2 hours 20 min 31 sec
CPU time 2 hours 20 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,519.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 516.23 MB
Peak swap size 9.67 GB
Peak disk usage 4.04 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
22:55:30 (2144): wrapper (7.9.26016): starting
22:55:30 (2144): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A04_0.pdb
QB_A07_A04_0.xml
QB_A07_A04_equil.pdb
QB_A07_A04.inpcrd
QB_A07_A04_input.yaml
QB_A07_A04_mdlambda.pdb
QB_A07_A04_min.pdb
QB_A07_A04_npt.pdb
QB_A07_A04.pdb
QB_A07_A04.prmtop
QB_A07_A04_sys.xml
QB_A07_A04_therm.pdb
run.bat
run.sh
22:55:31 (2144): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:55:31 (2144): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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
01:11:28 (2144): C:/Windows/system32/cmd.exe exited; CPU time 8431.484375
01:11:28 (2144): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 150309821 bytes.
Dumping objects ->
{3835649} normal block at 0x0000023F2DF35AD0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835638} normal block at 0x0000023F2DF35C90, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x0000023F2C194D80, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835616} normal block at 0x0000023F2C194D10, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835605} normal block at 0x0000023F2C194CA0, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835574} normal block at 0x0000023F2DED7920, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835563} normal block at 0x0000023F2DEE8D00, 195 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) : {3835560} normal block at 0x0000023F2C18DA30, 8 bytes long.
 Data: <   ,?   > 00 00 16 2C 3F 02 00 00 
{3834733} normal block at 0x0000023F2DEE9000, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000023F2C18D490, 8 bytes long.
 Data: <&#224;C&#243;-?   > E0 43 F3 2D 3F 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000023F2C1815C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023F2C181EF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000023F2C1964C0, 16 bytes long.
 Data: <(k ,?           > 28 6B 19 2C 3F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023F2C195B10, 16 bytes long.
 Data: < k ,?           > 00 6B 19 2C 3F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023F2C191190, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000023F2C195890, 16 bytes long.
 Data: <&#216;j ,?           > D8 6A 19 2C 3F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023F2C1960B0, 16 bytes long.
 Data: <&#176;j ,?           > B0 6A 19 2C 3F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023F2C196330, 16 bytes long.
 Data: < j ,?           > 88 6A 19 2C 3F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023F2C195D40, 16 bytes long.
 Data: <`j ,?           > 60 6A 19 2C 3F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023F2C195250, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000023F2C1966F0, 16 bytes long.
 Data: < &#239; ,?           > 08 EF 17 2C 3F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023F2C191490, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000023F2C195840, 16 bytes long.
 Data: <&#224;&#238; ,?           > E0 EE 17 2C 3F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023F2C195AC0, 16 bytes long.
 Data: <&#184;&#238; ,?           > B8 EE 17 2C 3F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023F2C195980, 16 bytes long.
 Data: < &#238; ,?           > 90 EE 17 2C 3F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023F2C195ED0, 16 bytes long.
 Data: <h&#238; ,?           > 68 EE 17 2C 3F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023F2C196600, 16 bytes long.
 Data: <@&#238; ,?           > 40 EE 17 2C 3F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023F2C196060, 16 bytes long.
 Data: < &#238; ,?           > 18 EE 17 2C 3F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023F2C190D70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000023F2C196010, 16 bytes long.
 Data: <&#240;&#237; ,?           > F0 ED 17 2C 3F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023F2C17EDF0, 320 bytes long.
 Data: < ` ,?   p  ,?   > 10 60 19 2C 3F 02 00 00 70 0D 19 2C 3F 02 00 00 
{273} normal block at 0x0000023F2C196240, 16 bytes long.
 Data: <@j ,?           > 40 6A 19 2C 3F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023F2C195CA0, 16 bytes long.
 Data: < j ,?           > 18 6A 19 2C 3F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023F2C191B50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000023F2C195F70, 16 bytes long.
 Data: <&#240;i ,?           > F0 69 19 2C 3F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023F2C191670, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000023F2C1966A0, 16 bytes long.
 Data: <8i ,?           > 38 69 19 2C 3F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023F2C196790, 16 bytes long.
 Data: < i ,?           > 10 69 19 2C 3F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023F2C1961F0, 16 bytes long.
 Data: <&#232;h ,?           > E8 68 19 2C 3F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023F2C196740, 16 bytes long.
 Data: <&#192;h ,?           > C0 68 19 2C 3F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023F2C196290, 16 bytes long.
 Data: < h ,?           > 98 68 19 2C 3F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023F2C196380, 16 bytes long.
 Data: <ph ,?           > 70 68 19 2C 3F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023F2C196650, 16 bytes long.
 Data: <&#192;R ,?           > C0 52 19 2C 3F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023F2C1952C0, 40 bytes long.
 Data: <Pf ,?    y&#237;-?   > 50 66 19 2C 3F 02 00 00 20 79 ED 2D 3F 02 00 00 
{259} normal block at 0x0000023F2C195E30, 16 bytes long.
 Data: <Ph ,?           > 50 68 19 2C 3F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023F2C195C50, 16 bytes long.
 Data: <(h ,?           > 28 68 19 2C 3F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023F2C1910D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000023F2C195A70, 16 bytes long.
 Data: < h ,?           > 00 68 19 2C 3F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023F2C196800, 992 bytes long.
 Data: <pZ ,?   &#208;  ,?   > 70 5A 19 2C 3F 02 00 00 D0 10 19 2C 3F 02 00 00 
{91} normal block at 0x0000023F2C190FB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000023F2C18D3A0, 16 bytes long.
 Data: <@&#194; ,?           > 40 C2 17 2C 3F 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000023F2C17C240, 40 bytes long.
 Data: <&#160;&#211; ,?   &#176;  ,?   > A0 D3 18 2C 3F 02 00 00 B0 0F 19 2C 3F 02 00 00 
{68} normal block at 0x0000023F2C18DE90, 16 bytes long.
 Data: < &#234;&#180; &#247;           > 80 EA B4 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023F2C18D530, 16 bytes long.
 Data: <@&#233;&#180; &#247;           > 40 E9 B4 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023F2C18D850, 16 bytes long.
 Data: <&#248;W&#177; &#247;           > F8 57 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023F2C18D990, 16 bytes long.
 Data: <&#216;W&#177; &#247;           > D8 57 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023F2C18D800, 16 bytes long.
 Data: <P &#177; &#247;           > 50 04 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023F2C18D440, 16 bytes long.
 Data: <0 &#177; &#247;           > 30 04 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023F2C18D670, 16 bytes long.
 Data: <&#224; &#177; &#247;           > E0 02 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023F2C18DD00, 16 bytes long.
 Data: <  &#177; &#247;           > 10 04 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023F2C18DF80, 16 bytes long.
 Data: <p &#177; &#247;           > 70 04 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023F2C18DFD0, 16 bytes long.
 Data: < &#192;&#175; &#247;           > 18 C0 AF 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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