Task 38581938

Name HIF2A_A26_A20_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND3775_0
Workunit 31546326
Created 12 Dec 2025, 17:38:55 UTC
Sent 12 Dec 2025, 17:38:57 UTC
Report deadline 17 Dec 2025, 17:38:57 UTC
Received 13 Dec 2025, 3:09:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630359
Run time 3 hours 16 min 56 sec
CPU time 3 hours 5 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,400.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 496.78 MB
Peak swap size 12.51 GB
Peak disk usage 4.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:53:29 (243816): wrapper (7.9.26016): starting
16:53:29 (243816): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A20_0.pdb
QB_A26_A20_0.xml
QB_A26_A20_equil.pdb
QB_A26_A20.inpcrd
QB_A26_A20_input.yaml
QB_A26_A20_mdlambda.pdb
QB_A26_A20_min.pdb
QB_A26_A20_npt.pdb
QB_A26_A20.pdb
QB_A26_A20.prmtop
QB_A26_A20_sys.xml
QB_A26_A20_therm.pdb
run.bat
run.sh
16:53:30 (243816): Library/usr/bin/tar.exe exited; CPU time 0.031250
16:53:30 (243816): 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\26\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\26\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
20:09:00 (243816): C:/Windows/system32/cmd.exe exited; CPU time 11136.093750
20:09:00 (243816): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 243852590 bytes.
Dumping objects ->
{3835633} normal block at 0x000002184F4CC740, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835622} normal block at 0x000002184F4CCC10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835611} normal block at 0x000002184F4CCAC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835600} normal block at 0x000002184F4CC6D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835589} normal block at 0x000002184D8349A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835558} normal block at 0x000002184F5152C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835547} normal block at 0x000002184F52D320, 85 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) : {3835544} normal block at 0x000002184D82DA20, 8 bytes long.
 Data: <  &#194;M    > 00 00 C2 4D 18 02 00 00 
{3834735} normal block at 0x000002184F52D960, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x000002184D82D5C0, 8 bytes long.
 Data: <0&#215; M    > 30 D7 81 4D 18 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002184D821170, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002184D8219E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000002184D835710, 16 bytes long.
 Data: <&#216;f&#131;M            > D8 66 83 4D 18 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002184D835D00, 16 bytes long.
 Data: <&#176;f&#131;M            > B0 66 83 4D 18 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002184D8300C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000002184D8358F0, 16 bytes long.
 Data: < f&#131;M            > 88 66 83 4D 18 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002184D835850, 16 bytes long.
 Data: <`f&#131;M            > 60 66 83 4D 18 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002184D8357B0, 16 bytes long.
 Data: <8f&#131;M            > 38 66 83 4D 18 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002184D8356C0, 16 bytes long.
 Data: < f&#131;M            > 10 66 83 4D 18 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002184D834AF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000002184D835620, 16 bytes long.
 Data: < &#228; M            > 98 E4 81 4D 18 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002184D82FA60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000002184D8355D0, 16 bytes long.
 Data: <p&#228; M            > 70 E4 81 4D 18 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002184D836020, 16 bytes long.
 Data: <H&#228; M            > 48 E4 81 4D 18 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002184D835B70, 16 bytes long.
 Data: < &#228; M            > 20 E4 81 4D 18 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002184D8353F0, 16 bytes long.
 Data: <&#248;&#227; M            > F8 E3 81 4D 18 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002184D835CB0, 16 bytes long.
 Data: <&#208;&#227; M            > D0 E3 81 4D 18 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002184D836340, 16 bytes long.
 Data: <&#168;&#227; M            > A8 E3 81 4D 18 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002184D82FFA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000002184D8362A0, 16 bytes long.
 Data: < &#227; M            > 80 E3 81 4D 18 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002184D81E380, 320 bytes long.
 Data: <&#160;b&#131;M    &#160;&#255;&#130;M    > A0 62 83 4D 18 02 00 00 A0 FF 82 4D 18 02 00 00 
{280} normal block at 0x000002184D836200, 16 bytes long.
 Data: <&#240;e&#131;M            > F0 65 83 4D 18 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002184D835AD0, 16 bytes long.
 Data: <&#200;e&#131;M            > C8 65 83 4D 18 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002184D830060, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000002184D835A80, 16 bytes long.
 Data: <&#160;e&#131;M            > A0 65 83 4D 18 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002184D8302A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000002184D835940, 16 bytes long.
 Data: <&#232;d&#131;M            > E8 64 83 4D 18 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002184D8354E0, 16 bytes long.
 Data: <&#192;d&#131;M            > C0 64 83 4D 18 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002184D835670, 16 bytes long.
 Data: < d&#131;M            > 98 64 83 4D 18 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002184D8361B0, 16 bytes long.
 Data: <pd&#131;M            > 70 64 83 4D 18 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002184D835E40, 16 bytes long.
 Data: <Hd&#131;M            > 48 64 83 4D 18 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002184D835800, 16 bytes long.
 Data: < d&#131;M            > 20 64 83 4D 18 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002184D835440, 16 bytes long.
 Data: <@L&#131;M            > 40 4C 83 4D 18 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002184D834C40, 40 bytes long.
 Data: <@T&#131;M    &#192;RQO    > 40 54 83 4D 18 02 00 00 C0 52 51 4F 18 02 00 00 
{266} normal block at 0x000002184D835FD0, 16 bytes long.
 Data: < d&#131;M            > 00 64 83 4D 18 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002184D835BC0, 16 bytes long.
 Data: <&#216;c&#131;M            > D8 63 83 4D 18 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002184D82FF40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000002184D835A30, 16 bytes long.
 Data: <&#176;c&#131;M            > B0 63 83 4D 18 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002184D8363B0, 992 bytes long.
 Data: <0Z&#131;M    @&#255;&#130;M    > 30 5A 83 4D 18 02 00 00 40 FF 82 4D 18 02 00 00 
{98} normal block at 0x000002184D830000, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000002184D82DF20, 16 bytes long.
 Data: < J&#131;M            > 10 4A 83 4D 18 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000002184D834A10, 40 bytes long.
 Data: < &#223;&#130;M      &#131;M    > 20 DF 82 4D 18 02 00 00 00 00 83 4D 18 02 00 00 
{75} normal block at 0x000002184D82E060, 16 bytes long.
 Data: < &#234;vV&#246;           > 80 EA 76 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002184D82DCA0, 16 bytes long.
 Data: <@&#233;vV&#246;           > 40 E9 76 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002184D82DDE0, 16 bytes long.
 Data: <&#248;WsV&#246;           > F8 57 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002184D82D430, 16 bytes long.
 Data: <&#216;WsV&#246;           > D8 57 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002184D82D890, 16 bytes long.
 Data: <P sV&#246;           > 50 04 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002184D82D3E0, 16 bytes long.
 Data: <0 sV&#246;           > 30 04 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002184D82D110, 16 bytes long.
 Data: <&#224; sV&#246;           > E0 02 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002184D82D390, 16 bytes long.
 Data: <  sV&#246;           > 10 04 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002184D82DE80, 16 bytes long.
 Data: <p sV&#246;           > 70 04 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002184D82D7F0, 16 bytes long.
 Data: < &#192;qV&#246;           > 18 C0 71 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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