Task 38582448

Name HIF2A_A14_A09_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND6346_0
Workunit 31546759
Created 13 Dec 2025, 4:59:31 UTC
Sent 13 Dec 2025, 4:59:35 UTC
Report deadline 18 Dec 2025, 4:59:35 UTC
Received 13 Dec 2025, 8:47:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 551055
Run time 3 hours 26 min 16 sec
CPU time 3 hours 1 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,342.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 471.73 MB
Peak swap size 7.96 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:15:36 (46992): wrapper (7.9.26016): starting
22:15:36 (46992): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09_equil.pdb
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09_mdlambda.pdb
QB_A14_A09_min.pdb
QB_A14_A09_npt.pdb
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
QB_A14_A09_therm.pdb
run.bat
run.sh
22:15:39 (46992): Library/usr/bin/tar.exe exited; CPU time 0.031250
22:15:39 (46992): 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 'J:\BOINC_Data\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 'J:\BOINC_Data\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
01:45:45 (46992): C:/Windows/system32/cmd.exe exited; CPU time 10860.515625
01:45:45 (46992): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 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: 236147245 bytes.
Dumping objects ->
{3835206} normal block at 0x000001C4BF785720, 48 bytes long.
 Data: <PATH=J:\BOINC_Da> 50 41 54 48 3D 4A 3A 5C 42 4F 49 4E 43 5F 44 61 
{3835195} normal block at 0x000001C4C1667460, 32 bytes long.
 Data: <HOME=J:\BOINC_Da> 48 4F 4D 45 3D 4A 3A 5C 42 4F 49 4E 43 5F 44 61 
{3835184} normal block at 0x000001C4C1667640, 32 bytes long.
 Data: <TMP=J:\BOINC_Dat> 54 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5F 44 61 74 
{3835173} normal block at 0x000001C4C1667700, 32 bytes long.
 Data: <TEMP=J:\BOINC_Da> 54 45 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5F 44 61 
{3835162} normal block at 0x000001C4C1667880, 32 bytes long.
 Data: <TMPDIR=J:\BOINC_> 54 4D 50 44 49 52 3D 4A 3A 5C 42 4F 49 4E 43 5F 
{3835131} normal block at 0x000001C4BF785410, 48 bytes long.
 Data: <PATH=J:\BOINC_Da> 50 41 54 48 3D 4A 3A 5C 42 4F 49 4E 43 5F 44 61 
..\api\boinc_api.cpp(309) : {3835118} normal block at 0x000001C4BF77E270, 8 bytes long.
 Data: <  &#195;&#191;&#196;   > 00 00 C3 BF C4 01 00 00 
{3833961} normal block at 0x000001C4BF77DE60, 8 bytes long.
 Data: <&#160;&#217;v&#191;&#196;   > A0 D9 76 BF C4 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001C4BF770ED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C4BF771B20, 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 0x000001C4BF785DE0, 16 bytes long.
 Data: < ox&#191;&#196;           > 88 6F 78 BF C4 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C4BF786740, 16 bytes long.
 Data: <`ox&#191;&#196;           > 60 6F 78 BF C4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C4BF7801E0, 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 0x000001C4BF786240, 16 bytes long.
 Data: <8ox&#191;&#196;           > 38 6F 78 BF C4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C4BF7861F0, 16 bytes long.
 Data: < ox&#191;&#196;           > 10 6F 78 BF C4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C4BF785D90, 16 bytes long.
 Data: <&#232;nx&#191;&#196;           > E8 6E 78 BF C4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C4BF7866F0, 16 bytes long.
 Data: <&#192;nx&#191;&#196;           > C0 6E 78 BF C4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C4BF785170, 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 0x000001C4BF785CF0, 16 bytes long.
 Data: <&#216;	w&#191;&#196;           > D8 09 77 BF C4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C4BF7800C0, 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 0x000001C4BF7866A0, 16 bytes long.
 Data: <&#176;	w&#191;&#196;           > B0 09 77 BF C4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C4BF786650, 16 bytes long.
 Data: < 	w&#191;&#196;           > 88 09 77 BF C4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C4BF785CA0, 16 bytes long.
 Data: <`	w&#191;&#196;           > 60 09 77 BF C4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C4BF7861A0, 16 bytes long.
 Data: <8	w&#191;&#196;           > 38 09 77 BF C4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C4BF786B50, 16 bytes long.
 Data: < 	w&#191;&#196;           > 10 09 77 BF C4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C4BF786600, 16 bytes long.
 Data: <&#232; w&#191;&#196;           > E8 08 77 BF C4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C4BF780120, 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 0x000001C4BF786AB0, 16 bytes long.
 Data: <&#192; w&#191;&#196;           > C0 08 77 BF C4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C4BF7708C0, 320 bytes long.
 Data: <&#176;jx&#191;&#196;     x&#191;&#196;   > B0 6A 78 BF C4 01 00 00 20 01 78 BF C4 01 00 00 
{276} normal block at 0x000001C4BF785E30, 16 bytes long.
 Data: <&#160;nx&#191;&#196;           > A0 6E 78 BF C4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C4BF786BF0, 16 bytes long.
 Data: <xnx&#191;&#196;           > 78 6E 78 BF C4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C4BF780420, 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 0x000001C4BF7869C0, 16 bytes long.
 Data: <Pnx&#191;&#196;           > 50 6E 78 BF C4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C4BF77F9A0, 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 0x000001C4BF786150, 16 bytes long.
 Data: < mx&#191;&#196;           > 98 6D 78 BF C4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C4BF786A10, 16 bytes long.
 Data: <pmx&#191;&#196;           > 70 6D 78 BF C4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C4BF786380, 16 bytes long.
 Data: <Hmx&#191;&#196;           > 48 6D 78 BF C4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C4BF785F20, 16 bytes long.
 Data: < mx&#191;&#196;           > 20 6D 78 BF C4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C4BF786100, 16 bytes long.
 Data: <&#248;lx&#191;&#196;           > F8 6C 78 BF C4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C4BF786060, 16 bytes long.
 Data: <&#208;lx&#191;&#196;           > D0 6C 78 BF C4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C4BF786830, 16 bytes long.
 Data: < Wx&#191;&#196;           > 90 57 78 BF C4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C4BF785790, 40 bytes long.
 Data: <0hx&#191;&#196;    Tx&#191;&#196;   > 30 68 78 BF C4 01 00 00 10 54 78 BF C4 01 00 00 
{262} normal block at 0x000001C4BF785D40, 16 bytes long.
 Data: <&#176;lx&#191;&#196;           > B0 6C 78 BF C4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C4BF786970, 16 bytes long.
 Data: < lx&#191;&#196;           > 88 6C 78 BF C4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C4BF780600, 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 0x000001C4BF786880, 16 bytes long.
 Data: <`lx&#191;&#196;           > 60 6C 78 BF C4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C4BF786C60, 992 bytes long.
 Data: < hx&#191;&#196;     x&#191;&#196;   > 80 68 78 BF C4 01 00 00 00 06 78 BF C4 01 00 00 
{94} normal block at 0x000001C4BF77FFA0, 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 0x000001C4BF77DA50, 16 bytes long.
 Data: < Px&#191;&#196;           > 90 50 78 BF C4 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001C4BF785090, 40 bytes long.
 Data: <P&#218;w&#191;&#196;   &#160;&#255;w&#191;&#196;   > 50 DA 77 BF C4 01 00 00 A0 FF 77 BF C4 01 00 00 
{71} normal block at 0x000001C4BF77D870, 16 bytes long.
 Data: < &#234;&#190;E&#246;           > 80 EA BE 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C4BF77D640, 16 bytes long.
 Data: <@&#233;&#190;E&#246;           > 40 E9 BE 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C4BF77DBE0, 16 bytes long.
 Data: <&#248;W&#187;E&#246;           > F8 57 BB 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C4BF77DAA0, 16 bytes long.
 Data: <&#216;W&#187;E&#246;           > D8 57 BB 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C4BF77D780, 16 bytes long.
 Data: <P &#187;E&#246;           > 50 04 BB 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C4BF77DC80, 16 bytes long.
 Data: <0 &#187;E&#246;           > 30 04 BB 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C4BF77D550, 16 bytes long.
 Data: <&#224; &#187;E&#246;           > E0 02 BB 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C4BF77D9B0, 16 bytes long.
 Data: <  &#187;E&#246;           > 10 04 BB 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C4BF77D6E0, 16 bytes long.
 Data: <p &#187;E&#246;           > 70 04 BB 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C4BF77DF50, 16 bytes long.
 Data: < &#192;&#185;E&#246;           > 18 C0 B9 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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