Task 38582736

Name HIF2A_A21_A06_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND0332_0
Workunit 31547001
Created 13 Dec 2025, 10:45:50 UTC
Sent 13 Dec 2025, 10:45:56 UTC
Report deadline 18 Dec 2025, 10:45:56 UTC
Received 13 Dec 2025, 18:20:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643988
Run time 2 hours 24 min 52 sec
CPU time 2 hours 14 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,625.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 496.93 MB
Peak swap size 6.56 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:54:50 (19292): wrapper (7.9.26016): starting
16:54:50 (19292): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A06_0.pdb
QB_A21_A06_0.xml
QB_A21_A06_equil.pdb
QB_A21_A06.inpcrd
QB_A21_A06_input.yaml
QB_A21_A06_mdlambda.pdb
QB_A21_A06_min.pdb
QB_A21_A06_npt.pdb
QB_A21_A06.pdb
QB_A21_A06.prmtop
QB_A21_A06_sys.xml
QB_A21_A06_therm.pdb
run.bat
run.sh
16:54:51 (19292): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:54:51 (19292): 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\1\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\1\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
19:18:33 (19292): C:/Windows/system32/cmd.exe exited; CPU time 8055.156250
19:18:33 (19292): 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: 149775497 bytes.
Dumping objects ->
{3835233} normal block at 0x0000017D23243F90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x0000017D23243660, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x0000017D23243F20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835200} normal block at 0x0000017D232439E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x0000017D214F3B80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835158} normal block at 0x0000017D231B7C60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x0000017D231CE6F0, 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) : {3835144} normal block at 0x0000017D214ECF80, 8 bytes long.
 Data: <   !}   > 00 00 98 21 7D 01 00 00 
{3834542} normal block at 0x0000017D231CEF30, 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 0x0000017D214ED8E0, 8 bytes long.
 Data: <&#208;&#213;M!}   > D0 D5 4D 21 7D 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000017D214E13C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000017D214E1900, 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 0x0000017D214F62E0, 16 bytes long.
 Data: <&#200;fO!}           > C8 66 4F 21 7D 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017D214F5570, 16 bytes long.
 Data: <&#160;fO!}           > A0 66 4F 21 7D 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017D214F1630, 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 0x0000017D214F5BB0, 16 bytes long.
 Data: <xfO!}           > 78 66 4F 21 7D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017D214F6240, 16 bytes long.
 Data: <PfO!}           > 50 66 4F 21 7D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017D214F5C50, 16 bytes long.
 Data: <(fO!}           > 28 66 4F 21 7D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017D214F6100, 16 bytes long.
 Data: < fO!}           > 00 66 4F 21 7D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017D214F3A30, 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 0x0000017D214F5660, 16 bytes long.
 Data: <  N!}           > 08 06 4E 21 7D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017D214F0EB0, 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 0x0000017D214F60B0, 16 bytes long.
 Data: <&#224; N!}           > E0 05 4E 21 7D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017D214F53E0, 16 bytes long.
 Data: <&#184; N!}           > B8 05 4E 21 7D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017D214F5B60, 16 bytes long.
 Data: <  N!}           > 90 05 4E 21 7D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017D214F61F0, 16 bytes long.
 Data: <h N!}           > 68 05 4E 21 7D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017D214F6330, 16 bytes long.
 Data: <@ N!}           > 40 05 4E 21 7D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017D214F6060, 16 bytes long.
 Data: <  N!}           > 18 05 4E 21 7D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017D214F14B0, 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 0x0000017D214F61A0, 16 bytes long.
 Data: <&#240; N!}           > F0 04 4E 21 7D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017D214E04F0, 320 bytes long.
 Data: <&#160;aO!}   &#176; O!}   > A0 61 4F 21 7D 01 00 00 B0 14 4F 21 7D 01 00 00 
{276} normal block at 0x0000017D214F5520, 16 bytes long.
 Data: <&#224;eO!}           > E0 65 4F 21 7D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017D214F6010, 16 bytes long.
 Data: <&#184;eO!}           > B8 65 4F 21 7D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017D214F1390, 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 0x0000017D214F54D0, 16 bytes long.
 Data: < eO!}           > 90 65 4F 21 7D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017D214F09D0, 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 0x0000017D214F5FC0, 16 bytes long.
 Data: <&#216;dO!}           > D8 64 4F 21 7D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017D214F5700, 16 bytes long.
 Data: <&#176;dO!}           > B0 64 4F 21 7D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017D214F6150, 16 bytes long.
 Data: < dO!}           > 88 64 4F 21 7D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017D214F5B10, 16 bytes long.
 Data: <`dO!}           > 60 64 4F 21 7D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017D214F5E30, 16 bytes long.
 Data: <8dO!}           > 38 64 4F 21 7D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017D214F56B0, 16 bytes long.
 Data: < dO!}           > 10 64 4F 21 7D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017D214F5AC0, 16 bytes long.
 Data: <&#176;=O!}           > B0 3D 4F 21 7D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017D214F3DB0, 40 bytes long.
 Data: <&#192;ZO!}   `| #}   > C0 5A 4F 21 7D 01 00 00 60 7C 1B 23 7D 01 00 00 
{262} normal block at 0x0000017D214F5A70, 16 bytes long.
 Data: <&#240;cO!}           > F0 63 4F 21 7D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017D214F5ED0, 16 bytes long.
 Data: <&#200;cO!}           > C8 63 4F 21 7D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017D214F1570, 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 0x0000017D214F57F0, 16 bytes long.
 Data: <&#160;cO!}           > A0 63 4F 21 7D 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017D214F63A0, 992 bytes long.
 Data: <&#240;WO!}   p O!}   > F0 57 4F 21 7D 01 00 00 70 15 4F 21 7D 01 00 00 
{94} normal block at 0x0000017D214F15D0, 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 0x0000017D214EDED0, 16 bytes long.
 Data: <@=O!}           > 40 3D 4F 21 7D 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000017D214F3D40, 40 bytes long.
 Data: <&#208;&#222;N!}   &#208; O!}   > D0 DE 4E 21 7D 01 00 00 D0 15 4F 21 7D 01 00 00 
{71} normal block at 0x0000017D214ED9D0, 16 bytes long.
 Data: < &#234;D8&#247;           > 80 EA 44 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017D214EDB10, 16 bytes long.
 Data: <@&#233;D8&#247;           > 40 E9 44 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017D214ED5C0, 16 bytes long.
 Data: <&#248;WA8&#247;           > F8 57 41 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017D214ED340, 16 bytes long.
 Data: <&#216;WA8&#247;           > D8 57 41 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017D214ED2F0, 16 bytes long.
 Data: <P A8&#247;           > 50 04 41 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017D214ED520, 16 bytes long.
 Data: <0 A8&#247;           > 30 04 41 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017D214ED250, 16 bytes long.
 Data: <&#224; A8&#247;           > E0 02 41 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017D214EDE30, 16 bytes long.
 Data: <  A8&#247;           > 10 04 41 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017D214ED570, 16 bytes long.
 Data: <p A8&#247;           > 70 04 41 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017D214ED4D0, 16 bytes long.
 Data: < &#192;?8&#247;           > 18 C0 3F 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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