Task 38616597

Name HIF2A_2_A35_A24_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND5996_0
Workunit 31568422
Created 17 Apr 2026, 21:35:42 UTC
Sent 17 Apr 2026, 21:35:53 UTC
Report deadline 22 Apr 2026, 21:35:53 UTC
Received 18 Apr 2026, 5:19:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642350
Run time 2 hours 50 min 48 sec
CPU time 2 hours 41 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,414.98 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 471.52 MB
Peak swap size 9.48 GB
Peak disk usage 3.57 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:28:17 (601176): wrapper (7.9.26016): starting
18:28:17 (601176): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A24_0.pdb
QB_A35_A24_0.xml
QB_A35_A24.inpcrd
QB_A35_A24_input.yaml
QB_A35_A24.pdb
QB_A35_A24.prmtop
QB_A35_A24_sys.xml
run.bat
run.sh
18:28:18 (601176): Library/usr/bin/tar.exe exited; CPU time 0.109375
18:28:18 (601176): 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\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 'C:\ProgramData\BOINC\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
21:17:32 (601176): C:/Windows/system32/cmd.exe exited; CPU time 9670.078125
21:17:32 (601176): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 229417923 bytes.
Dumping objects ->
{3835247} normal block at 0x000002291847EAC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000002291847EF90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000002291847E9E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835214} normal block at 0x000002291847E270, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000002291847E970, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835172} normal block at 0x000002291854DA20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835159} normal block at 0x0000022918495690, 8 bytes long.
 Data: <  &#159; )   > 00 00 9F 18 29 02 00 00 
{3833957} normal block at 0x0000022918495190, 8 bytes long.
 Data: <P&#252;G )   > 50 FC 47 18 29 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022918460480, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022918467350, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000022918495410, 16 bytes long.
 Data: <&#200;&#207;G )           > C8 CF 47 18 29 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000229184955A0, 16 bytes long.
 Data: <&#160;&#207;G )           > A0 CF 47 18 29 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002291847DF50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000022918495320, 16 bytes long.
 Data: <x&#207;G )           > 78 CF 47 18 29 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000229184952D0, 16 bytes long.
 Data: <P&#207;G )           > 50 CF 47 18 29 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022918494FB0, 16 bytes long.
 Data: <(&#207;G )           > 28 CF 47 18 29 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022918494D80, 16 bytes long.
 Data: < &#207;G )           > 00 CF 47 18 29 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022918493AE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000022918495BE0, 16 bytes long.
 Data: < /I )           > 18 2F 49 18 29 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002291847D890, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000022918495640, 16 bytes long.
 Data: <&#240;.I )           > F0 2E 49 18 29 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022918495A50, 16 bytes long.
 Data: <&#200;.I )           > C8 2E 49 18 29 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022918495820, 16 bytes long.
 Data: <&#160;.I )           > A0 2E 49 18 29 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022918494DD0, 16 bytes long.
 Data: <x.I )           > 78 2E 49 18 29 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022918495230, 16 bytes long.
 Data: <P.I )           > 50 2E 49 18 29 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022918495CD0, 16 bytes long.
 Data: <(.I )           > 28 2E 49 18 29 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002291847DB90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000022918495280, 16 bytes long.
 Data: < .I )           > 00 2E 49 18 29 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022918492E00, 320 bytes long.
 Data: < RI )    &#219;G )   > 80 52 49 18 29 02 00 00 90 DB 47 18 29 02 00 00 
{274} normal block at 0x0000022918494F60, 16 bytes long.
 Data: <&#224;&#206;G )           > E0 CE 47 18 29 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022918495C80, 16 bytes long.
 Data: <&#184;&#206;G )           > B8 CE 47 18 29 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002291847D770, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000022918495550, 16 bytes long.
 Data: < &#206;G )           > 90 CE 47 18 29 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002291847DE30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000022918495910, 16 bytes long.
 Data: <&#216;&#205;G )           > D8 CD 47 18 29 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000229184956E0, 16 bytes long.
 Data: <&#176;&#205;G )           > B0 CD 47 18 29 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022918495780, 16 bytes long.
 Data: < &#205;G )           > 88 CD 47 18 29 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022918495500, 16 bytes long.
 Data: <`&#205;G )           > 60 CD 47 18 29 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000229184950F0, 16 bytes long.
 Data: <8&#205;G )           > 38 CD 47 18 29 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022918495B90, 16 bytes long.
 Data: < &#205;G )           > 10 CD 47 18 29 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022918495140, 16 bytes long.
 Data: <&#176;8I )           > B0 38 49 18 29 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000229184938B0, 40 bytes long.
 Data: <@QI )    &#218;T )   > 40 51 49 18 29 02 00 00 20 DA 54 18 29 02 00 00 
{260} normal block at 0x0000022918494F10, 16 bytes long.
 Data: <&#240;&#204;G )           > F0 CC 47 18 29 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000229184950A0, 16 bytes long.
 Data: <&#200;&#204;G )           > C8 CC 47 18 29 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022918471670, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000022918495370, 16 bytes long.
 Data: <&#160;&#204;G )           > A0 CC 47 18 29 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002291847CCA0, 992 bytes long.
 Data: <pSI )   p G )   > 70 53 49 18 29 02 00 00 70 16 47 18 29 02 00 00 
{92} normal block at 0x0000022918471550, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000229184959B0, 16 bytes long.
 Data: <@8I )           > 40 38 49 18 29 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000022918493840, 40 bytes long.
 Data: <&#176;YI )   P G )   > B0 59 49 18 29 02 00 00 50 15 47 18 29 02 00 00 
{69} normal block at 0x0000022918495050, 16 bytes long.
 Data: < &#234;& &#246;           > 80 EA 26 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000229184881F0, 16 bytes long.
 Data: <@&#233;& &#246;           > 40 E9 26 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000229184881A0, 16 bytes long.
 Data: <&#248;W# &#246;           > F8 57 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000229184880B0, 16 bytes long.
 Data: <&#216;W# &#246;           > D8 57 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022918488060, 16 bytes long.
 Data: <P # &#246;           > 50 04 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022918488010, 16 bytes long.
 Data: <0 # &#246;           > 30 04 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022918487E30, 16 bytes long.
 Data: <&#224; # &#246;           > E0 02 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022918487C00, 16 bytes long.
 Data: <  # &#246;           > 10 04 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000229184879D0, 16 bytes long.
 Data: <p # &#246;           > 70 04 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022918487D90, 16 bytes long.
 Data: < &#192;! &#246;           > 18 C0 21 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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