Task 38582678

Name HIF2A_A29_A22_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND8177_0
Workunit 31546954
Created 13 Dec 2025, 9:29:04 UTC
Sent 13 Dec 2025, 9:29:07 UTC
Report deadline 18 Dec 2025, 9:29:07 UTC
Received 13 Dec 2025, 13:03:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 606121
Run time 3 hours 29 min 37 sec
CPU time 3 hours 26 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 17,953.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 449.85 MB
Peak swap size 4.98 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:35:37 (3928): wrapper (7.9.26016): starting
10:35:37 (3928): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A22_0.pdb
QB_A29_A22_0.xml
QB_A29_A22_equil.pdb
QB_A29_A22.inpcrd
QB_A29_A22_input.yaml
QB_A29_A22_mdlambda.pdb
QB_A29_A22_min.pdb
QB_A29_A22_npt.pdb
QB_A29_A22.pdb
QB_A29_A22.prmtop
QB_A29_A22_sys.xml
QB_A29_A22_therm.pdb
run.bat
run.sh
10:35:38 (3928): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:35:38 (3928): 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 'E:\ProgramData\BOINC\slots\2\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 'E:\ProgramData\BOINC\slots\2\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
14:02:47 (3928): C:/Windows/system32/cmd.exe exited; CPU time 12365.593750
14:02:47 (3928): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 219670193 bytes.
Dumping objects ->
{3835331} normal block at 0x00000148FC2C1170, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x00000148FC2C1250, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x00000148FC2C0840, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835298} normal block at 0x00000148FC2C07D0, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x00000148FC2C0AE0, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835256} normal block at 0x00000148FC36BAC0, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x00000148FC458800, 145 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) : {3835242} normal block at 0x00000148FA8B6650, 8 bytes long.
 Data: <  &#133;&#250;H   > 00 00 85 FA 48 01 00 00 
{3834585} normal block at 0x00000148FC4591C0, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x00000148FA8B6010, 8 bytes long.
 Data: < s<&#252;H   > 00 73 3C FC 48 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000148FA8C15C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000148FA8BC100, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000148FA8C2650, 16 bytes long.
 Data: <&#232;8&#140;&#250;H           > E8 38 8C FA 48 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000148FA8C2E70, 16 bytes long.
 Data: <&#192;8&#140;&#250;H           > C0 38 8C FA 48 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000148FA8BC850, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000148FA8C3190, 16 bytes long.
 Data: < 8&#140;&#250;H           > 98 38 8C FA 48 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000148FA8C2600, 16 bytes long.
 Data: <p8&#140;&#250;H           > 70 38 8C FA 48 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000148FA8C2C40, 16 bytes long.
 Data: <H8&#140;&#250;H           > 48 38 8C FA 48 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000148FA8C3460, 16 bytes long.
 Data: < 8&#140;&#250;H           > 20 38 8C FA 48 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000148FA8BAFF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000148FA8C2FB0, 16 bytes long.
 Data: < $&#140;&#250;H           > 98 24 8C FA 48 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000148FA8BCFD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000148FA8C2740, 16 bytes long.
 Data: <p$&#140;&#250;H           > 70 24 8C FA 48 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000148FA8C3410, 16 bytes long.
 Data: <H$&#140;&#250;H           > 48 24 8C FA 48 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000148FA8C2BF0, 16 bytes long.
 Data: < $&#140;&#250;H           > 20 24 8C FA 48 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000148FA8C3320, 16 bytes long.
 Data: <&#248;#&#140;&#250;H           > F8 23 8C FA 48 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000148FA8C33C0, 16 bytes long.
 Data: <&#208;#&#140;&#250;H           > D0 23 8C FA 48 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000148FA8C2BA0, 16 bytes long.
 Data: <&#168;#&#140;&#250;H           > A8 23 8C FA 48 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000148FA8BC490, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000148FA8C2790, 16 bytes long.
 Data: < #&#140;&#250;H           > 80 23 8C FA 48 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000148FA8C2380, 320 bytes long.
 Data: < '&#140;&#250;H    &#196;&#139;&#250;H   > 90 27 8C FA 48 01 00 00 90 C4 8B FA 48 01 00 00 
{270} normal block at 0x00000148FA8C3140, 16 bytes long.
 Data: < 8&#140;&#250;H           > 00 38 8C FA 48 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000148FA8C3550, 16 bytes long.
 Data: <&#216;7&#140;&#250;H           > D8 37 8C FA 48 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000148FA8BD0F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000148FA8C2B50, 16 bytes long.
 Data: <&#176;7&#140;&#250;H           > B0 37 8C FA 48 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000148FA8BC5B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000148FA8C2B00, 16 bytes long.
 Data: <&#248;6&#140;&#250;H           > F8 36 8C FA 48 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000148FA8C28D0, 16 bytes long.
 Data: <&#208;6&#140;&#250;H           > D0 36 8C FA 48 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000148FA8C30F0, 16 bytes long.
 Data: <&#168;6&#140;&#250;H           > A8 36 8C FA 48 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000148FA8C2F60, 16 bytes long.
 Data: < 6&#140;&#250;H           > 80 36 8C FA 48 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000148FA8C2AB0, 16 bytes long.
 Data: <X6&#140;&#250;H           > 58 36 8C FA 48 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000148FA8C2830, 16 bytes long.
 Data: <06&#140;&#250;H           > 30 36 8C FA 48 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000148FA8C2970, 16 bytes long.
 Data: <&#160;&#174;&#139;&#250;H           > A0 AE 8B FA 48 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000148FA8BAEA0, 40 bytes long.
 Data: <p)&#140;&#250;H   &#192;&#186;6&#252;H   > 70 29 8C FA 48 01 00 00 C0 BA 36 FC 48 01 00 00 
{256} normal block at 0x00000148FA8C3000, 16 bytes long.
 Data: < 6&#140;&#250;H           > 10 36 8C FA 48 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000148FA8C2D80, 16 bytes long.
 Data: <&#232;5&#140;&#250;H           > E8 35 8C FA 48 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000148FA8BC6D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000148FA8C30A0, 16 bytes long.
 Data: <&#192;5&#140;&#250;H           > C0 35 8C FA 48 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000148FA8C35C0, 992 bytes long.
 Data: <&#160;0&#140;&#250;H   &#208;&#198;&#139;&#250;H   > A0 30 8C FA 48 01 00 00 D0 C6 8B FA 48 01 00 00 
{88} normal block at 0x00000148FA8BCB50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000148FA8B5FC0, 16 bytes long.
 Data: < &#175;&#139;&#250;H           > 10 AF 8B FA 48 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000148FA8BAF10, 40 bytes long.
 Data: <&#192;_&#139;&#250;H   P&#203;&#139;&#250;H   > C0 5F 8B FA 48 01 00 00 50 CB 8B FA 48 01 00 00 
{65} normal block at 0x00000148FA8B5E30, 16 bytes long.
 Data: < &#234;P&#246;&#247;           > 80 EA 50 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000148FA8B6510, 16 bytes long.
 Data: <@&#233;P&#246;&#247;           > 40 E9 50 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000148FA8B5F70, 16 bytes long.
 Data: <&#248;WM&#246;&#247;           > F8 57 4D F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000148FA8B6AB0, 16 bytes long.
 Data: <&#216;WM&#246;&#247;           > D8 57 4D F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000148FA8B6920, 16 bytes long.
 Data: <P M&#246;&#247;           > 50 04 4D F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000148FA8B5ED0, 16 bytes long.
 Data: <0 M&#246;&#247;           > 30 04 4D F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000148FA8B5E80, 16 bytes long.
 Data: <&#224; M&#246;&#247;           > E0 02 4D F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000148FA8B6B50, 16 bytes long.
 Data: <  M&#246;&#247;           > 10 04 4D F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000148FA8B5DE0, 16 bytes long.
 Data: <p M&#246;&#247;           > 70 04 4D F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000148FA8B5D90, 16 bytes long.
 Data: < &#192;K&#246;&#247;           > 18 C0 4B F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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