Task 38623353

Name HIF2A_2_A32_A17_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-5-6-RND5367_0
Workunit 31573979
Created 21 Apr 2026, 11:05:16 UTC
Sent 21 Apr 2026, 11:05:23 UTC
Report deadline 26 Apr 2026, 11:05:23 UTC
Received 21 Apr 2026, 22:57:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 624457
Run time 11 hours 51 min 12 sec
CPU time 11 hours 41 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 1,100.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 426.29 MB
Peak swap size 3.36 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:06:50 (12888): wrapper (7.9.26016): starting
13:06:50 (12888): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A17_0.pdb
QB_A32_A17_0.xml
QB_A32_A17.inpcrd
QB_A32_A17_input.yaml
QB_A32_A17.pdb
QB_A32_A17.prmtop
QB_A32_A17_sys.xml
run.bat
run.sh
13:06:51 (12888): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:06:51 (12888): 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
00:56:44 (12888): C:/Windows/system32/cmd.exe exited; CPU time 42088.734375
00:56:44 (12888): called boinc_finish(0)
0 bytes in 0 Free Blocks.
428 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: 594090876 bytes.
Dumping objects ->
{3835232} normal block at 0x0000021558E6F6F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x0000021558E6E8F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x0000021558E6E880, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835199} normal block at 0x0000021558E6F5A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x0000021557246A10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835157} normal block at 0x0000021558EBC870, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835146} normal block at 0x0000021558ECE8B0, 86 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) : {3835143} normal block at 0x000002155723DCA0, 8 bytes long.
 Data: <  ZW    > 00 00 5A 57 15 02 00 00 
{3834543} normal block at 0x0000021558ECF0D0, 86 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002155723CFD0, 8 bytes long.
 Data: <  &#240;X    > 20 98 F0 58 15 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000021557231AC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002155722F0C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000021557247550, 16 bytes long.
 Data: <(&#132;$W            > 28 84 24 57 15 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021557247B40, 16 bytes long.
 Data: < &#132;$W            > 00 84 24 57 15 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002155723F290, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000021557247AF0, 16 bytes long.
 Data: <&#216;&#131;$W            > D8 83 24 57 15 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021557247C80, 16 bytes long.
 Data: <&#176;&#131;$W            > B0 83 24 57 15 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021557247A00, 16 bytes long.
 Data: < &#131;$W            > 88 83 24 57 15 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021557247BE0, 16 bytes long.
 Data: <`&#131;$W            > 60 83 24 57 15 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021557246E00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000021557248090, 16 bytes long.
 Data: <&#200; #W            > C8 15 23 57 15 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002155723F3B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000021557247AA0, 16 bytes long.
 Data: <&#160; #W            > A0 15 23 57 15 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021557247DC0, 16 bytes long.
 Data: <x #W            > 78 15 23 57 15 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021557247190, 16 bytes long.
 Data: <P #W            > 50 15 23 57 15 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000215572479B0, 16 bytes long.
 Data: <( #W            > 28 15 23 57 15 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021557247820, 16 bytes long.
 Data: <  #W            > 00 15 23 57 15 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000215572478C0, 16 bytes long.
 Data: <&#216; #W            > D8 14 23 57 15 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002155723FA10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000021557247280, 16 bytes long.
 Data: <&#176; #W            > B0 14 23 57 15 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000215572314B0, 320 bytes long.
 Data: < r$W     &#250;#W    > 80 72 24 57 15 02 00 00 10 FA 23 57 15 02 00 00 
{277} normal block at 0x0000021557247730, 16 bytes long.
 Data: <@&#131;$W            > 40 83 24 57 15 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000215572471E0, 16 bytes long.
 Data: < &#131;$W            > 18 83 24 57 15 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002155723FB90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000215572476E0, 16 bytes long.
 Data: <&#240;&#130;$W            > F0 82 24 57 15 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002155723F710, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000021557247410, 16 bytes long.
 Data: <8&#130;$W            > 38 82 24 57 15 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021557247B90, 16 bytes long.
 Data: < &#130;$W            > 10 82 24 57 15 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021557247CD0, 16 bytes long.
 Data: <&#232; $W            > E8 81 24 57 15 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021557247F00, 16 bytes long.
 Data: <&#192; $W            > C0 81 24 57 15 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000215572477D0, 16 bytes long.
 Data: <  $W            > 98 81 24 57 15 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021557247690, 16 bytes long.
 Data: <p $W            > 70 81 24 57 15 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021557247460, 16 bytes long.
 Data: <&#176;l$W            > B0 6C 24 57 15 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021557246CB0, 40 bytes long.
 Data: <`t$W    p&#200;&#235;X    > 60 74 24 57 15 02 00 00 70 C8 EB 58 15 02 00 00 
{263} normal block at 0x0000021557247960, 16 bytes long.
 Data: <P $W            > 50 81 24 57 15 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021557247640, 16 bytes long.
 Data: <( $W            > 28 81 24 57 15 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002155723F350, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000215572473C0, 16 bytes long.
 Data: <  $W            > 00 81 24 57 15 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021557248100, 992 bytes long.
 Data: <&#192;s$W    P&#243;#W    > C0 73 24 57 15 02 00 00 50 F3 23 57 15 02 00 00 
{95} normal block at 0x000002155723FBF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002155723D070, 16 bytes long.
 Data: < m$W            > 20 6D 24 57 15 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000021557246D20, 40 bytes long.
 Data: <p&#208;#W    &#240;&#251;#W    > 70 D0 23 57 15 02 00 00 F0 FB 23 57 15 02 00 00 
{72} normal block at 0x000002155723D930, 16 bytes long.
 Data: < &#234; >&#247;           > 80 EA 0B 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002155723D9D0, 16 bytes long.
 Data: <@&#233; >&#247;           > 40 E9 0B 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002155723D660, 16 bytes long.
 Data: <&#248;W >&#247;           > F8 57 08 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002155723DBB0, 16 bytes long.
 Data: <&#216;W >&#247;           > D8 57 08 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002155723DC50, 16 bytes long.
 Data: <P  >&#247;           > 50 04 08 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002155723DB10, 16 bytes long.
 Data: <0  >&#247;           > 30 04 08 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002155723DAC0, 16 bytes long.
 Data: <&#224;  >&#247;           > E0 02 08 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002155723D250, 16 bytes long.
 Data: <   >&#247;           > 10 04 08 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002155723DDE0, 16 bytes long.
 Data: <p  >&#247;           > 70 04 08 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002155723D340, 16 bytes long.
 Data: < &#192; >&#247;           > 18 C0 06 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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