Task 38582066

Name HIF2A_A40_A25_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND9343_0
Workunit 31546435
Created 12 Dec 2025, 20:10:46 UTC
Sent 12 Dec 2025, 20:10:52 UTC
Report deadline 17 Dec 2025, 20:10:52 UTC
Received 13 Dec 2025, 2:01:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630720
Run time 2 hours 49 min 40 sec
CPU time 2 hours 47 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,216.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 454.94 MB
Peak swap size 5.70 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:08:59 (25028): wrapper (7.9.26016): starting
07:08:59 (25028): 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
07:09:00 (25028): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:09:00 (25028): 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\11\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\11\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
09:57:57 (25028): C:/Windows/system32/cmd.exe exited; CPU time 10069.953125
09:57:57 (25028): called boinc_finish(0)
0 bytes in 0 Free Blocks.
534 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: 272729487 bytes.
Dumping objects ->
{3835220} normal block at 0x0000018CEFFD4C20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x0000018CEFFD4BB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x0000018CEFFD4B40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835187} normal block at 0x0000018CEFFD4AD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x0000018CEFFD46E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835145} normal block at 0x0000018CF1C23300, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835134} normal block at 0x0000018CF003A030, 139 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) : {3835131} normal block at 0x0000018CEFFCD220, 8 bytes long.
 Data: <  @&#240;&#140;   > 00 00 40 F0 8C 01 00 00 
{3834538} normal block at 0x0000018CF00399B0, 139 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 0x0000018CEFFCD4F0, 8 bytes long.
 Data: <&#224;J&#200;&#241;&#140;   > E0 4A C8 F1 8C 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000018CEFFC04F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018CEFFC1DC0, 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 0x0000018CEFFD5490, 16 bytes long.
 Data: <&#248;d&#253;&#239;&#140;           > F8 64 FD EF 8C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018CEFFD5D50, 16 bytes long.
 Data: <&#208;d&#253;&#239;&#140;           > D0 64 FD EF 8C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018CEFFD15E0, 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 0x0000018CEFFD5990, 16 bytes long.
 Data: <&#168;d&#253;&#239;&#140;           > A8 64 FD EF 8C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018CEFFD5B20, 16 bytes long.
 Data: < d&#253;&#239;&#140;           > 80 64 FD EF 8C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018CEFFD5260, 16 bytes long.
 Data: <Xd&#253;&#239;&#140;           > 58 64 FD EF 8C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018CEFFD5F30, 16 bytes long.
 Data: <0d&#253;&#239;&#140;           > 30 64 FD EF 8C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018CEFFD48A0, 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 0x0000018CEFFD5EE0, 16 bytes long.
 Data: <&#216;&#246;&#251;&#239;&#140;           > D8 F6 FB EF 8C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018CEFFD1280, 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 0x0000018CEFFD5E90, 16 bytes long.
 Data: <&#176;&#246;&#251;&#239;&#140;           > B0 F6 FB EF 8C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018CEFFD57B0, 16 bytes long.
 Data: < &#246;&#251;&#239;&#140;           > 88 F6 FB EF 8C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018CEFFD6160, 16 bytes long.
 Data: <`&#246;&#251;&#239;&#140;           > 60 F6 FB EF 8C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018CEFFD5DF0, 16 bytes long.
 Data: <8&#246;&#251;&#239;&#140;           > 38 F6 FB EF 8C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018CEFFD56C0, 16 bytes long.
 Data: < &#246;&#251;&#239;&#140;           > 10 F6 FB EF 8C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018CEFFD58A0, 16 bytes long.
 Data: <&#232;&#245;&#251;&#239;&#140;           > E8 F5 FB EF 8C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018CEFFD06E0, 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 0x0000018CEFFD5800, 16 bytes long.
 Data: <&#192;&#245;&#251;&#239;&#140;           > C0 F5 FB EF 8C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018CEFFBF5C0, 320 bytes long.
 Data: < X&#253;&#239;&#140;   &#224; &#253;&#239;&#140;   > 00 58 FD EF 8C 01 00 00 E0 06 FD EF 8C 01 00 00 
{275} normal block at 0x0000018CEFFD5D00, 16 bytes long.
 Data: < d&#253;&#239;&#140;           > 10 64 FD EF 8C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018CEFFD5CB0, 16 bytes long.
 Data: <&#232;c&#253;&#239;&#140;           > E8 63 FD EF 8C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018CEFFD0B00, 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 0x0000018CEFFD5620, 16 bytes long.
 Data: <&#192;c&#253;&#239;&#140;           > C0 63 FD EF 8C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018CEFFD0C20, 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 0x0000018CEFFD5940, 16 bytes long.
 Data: < c&#253;&#239;&#140;           > 08 63 FD EF 8C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018CEFFD5760, 16 bytes long.
 Data: <&#224;b&#253;&#239;&#140;           > E0 62 FD EF 8C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018CEFFD5E40, 16 bytes long.
 Data: <&#184;b&#253;&#239;&#140;           > B8 62 FD EF 8C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018CEFFD59E0, 16 bytes long.
 Data: < b&#253;&#239;&#140;           > 90 62 FD EF 8C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018CEFFD5300, 16 bytes long.
 Data: <hb&#253;&#239;&#140;           > 68 62 FD EF 8C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018CEFFD5710, 16 bytes long.
 Data: <@b&#253;&#239;&#140;           > 40 62 FD EF 8C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018CEFFD5440, 16 bytes long.
 Data: < L&#253;&#239;&#140;           > 90 4C FD EF 8C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018CEFFD4C90, 40 bytes long.
 Data: <@T&#253;&#239;&#140;    3&#194;&#241;&#140;   > 40 54 FD EF 8C 01 00 00 00 33 C2 F1 8C 01 00 00 
{261} normal block at 0x0000018CEFFD55D0, 16 bytes long.
 Data: < b&#253;&#239;&#140;           > 20 62 FD EF 8C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018CEFFD5BC0, 16 bytes long.
 Data: <&#248;a&#253;&#239;&#140;           > F8 61 FD EF 8C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018CEFFD0DA0, 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 0x0000018CEFFD6070, 16 bytes long.
 Data: <&#208;a&#253;&#239;&#140;           > D0 61 FD EF 8C 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018CEFFD61D0, 992 bytes long.
 Data: <p`&#253;&#239;&#140;   &#160; &#253;&#239;&#140;   > 70 60 FD EF 8C 01 00 00 A0 0D FD EF 8C 01 00 00 
{93} normal block at 0x0000018CEFFD0740, 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 0x0000018CEFFCD680, 16 bytes long.
 Data: <&#224;&#193;&#251;&#239;&#140;           > E0 C1 FB EF 8C 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000018CEFFBC1E0, 40 bytes long.
 Data: < &#214;&#252;&#239;&#140;   @ &#253;&#239;&#140;   > 80 D6 FC EF 8C 01 00 00 40 07 FD EF 8C 01 00 00 
{70} normal block at 0x0000018CEFFCD5E0, 16 bytes long.
 Data: < &#234; $&#247;           > 80 EA 06 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018CEFFCD4A0, 16 bytes long.
 Data: <@&#233; $&#247;           > 40 E9 06 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018CEFFCDCC0, 16 bytes long.
 Data: <&#248;W $&#247;           > F8 57 03 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018CEFFCDAE0, 16 bytes long.
 Data: <&#216;W $&#247;           > D8 57 03 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018CEFFCCEB0, 16 bytes long.
 Data: <P  $&#247;           > 50 04 03 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018CEFFCDDB0, 16 bytes long.
 Data: <0  $&#247;           > 30 04 03 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018CEFFCD400, 16 bytes long.
 Data: <&#224;  $&#247;           > E0 02 03 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018CEFFCD9A0, 16 bytes long.
 Data: <   $&#247;           > 10 04 03 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018CEFFCD0E0, 16 bytes long.
 Data: <p  $&#247;           > 70 04 03 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018CEFFCD450, 16 bytes long.
 Data: < &#192; $&#247;           > 18 C0 01 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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