Task 38619681

Name HIF2A_2_A29_A11_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND4136_0
Workunit 31571010
Created 19 Apr 2026, 0:35:27 UTC
Sent 19 Apr 2026, 0:35:33 UTC
Report deadline 24 Apr 2026, 0:35:33 UTC
Received 20 Apr 2026, 23:32:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625820
Run time 4 hours 0 min 22 sec
CPU time 3 hours 33 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,332.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 481.54 MB
Peak swap size 12.52 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:29:24 (18900): wrapper (7.9.26016): starting
14:29:24 (18900): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A11_0.pdb
QB_A29_A11_0.xml
QB_A29_A11.inpcrd
QB_A29_A11_input.yaml
QB_A29_A11.pdb
QB_A29_A11.prmtop
QB_A29_A11_sys.xml
run.bat
run.sh
14:29:26 (18900): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:29:26 (18900): 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
18:31:48 (18900): C:/Windows/system32/cmd.exe exited; CPU time 12809.265625
18:31:48 (18900): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 177045510 bytes.
Dumping objects ->
{3835257} normal block at 0x000001F106400A00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000001F106401090, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x000001F106400990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835224} normal block at 0x000001F1064007D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x000001F106401100, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835182} normal block at 0x000001F1064F2190, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x000001F10650A2F0, 85 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) : {3835168} normal block at 0x000001F1047C6FE0, 8 bytes long.
 Data: <    &#241;   > 00 00 1F 06 F1 01 00 00 
{3834550} normal block at 0x000001F10650A250, 85 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 0x000001F1047C7B20, 8 bytes long.
 Data: <@&#166;{ &#241;   > 40 A6 7B 04 F1 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001F1047D0BC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F1047B5C70, 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 0x000001F1047D20B0, 16 bytes long.
 Data: <&#248;1} &#241;           > F8 31 7D 04 F1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F1047D2060, 16 bytes long.
 Data: <&#208;1} &#241;           > D0 31 7D 04 F1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F1047CDC30, 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 0x000001F1047D1F20, 16 bytes long.
 Data: <&#168;1} &#241;           > A8 31 7D 04 F1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F1047D1C50, 16 bytes long.
 Data: < 1} &#241;           > 80 31 7D 04 F1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F1047D1B60, 16 bytes long.
 Data: <X1} &#241;           > 58 31 7D 04 F1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F1047D2010, 16 bytes long.
 Data: <01} &#241;           > 30 31 7D 04 F1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F1047CC020, 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 0x000001F1047D25B0, 16 bytes long.
 Data: < \{ &#241;           > 08 5C 7B 04 F1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F1047CDED0, 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 0x000001F1047D29C0, 16 bytes long.
 Data: <&#224;[{ &#241;           > E0 5B 7B 04 F1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F1047D1CF0, 16 bytes long.
 Data: <&#184;[{ &#241;           > B8 5B 7B 04 F1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F1047D1E30, 16 bytes long.
 Data: < [{ &#241;           > 90 5B 7B 04 F1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F1047D28D0, 16 bytes long.
 Data: <h[{ &#241;           > 68 5B 7B 04 F1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F1047D2A60, 16 bytes long.
 Data: <@[{ &#241;           > 40 5B 7B 04 F1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F1047D2380, 16 bytes long.
 Data: < [{ &#241;           > 18 5B 7B 04 F1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F1047CDAB0, 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 0x000001F1047D1E80, 16 bytes long.
 Data: <&#240;Z{ &#241;           > F0 5A 7B 04 F1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F1047B5AF0, 320 bytes long.
 Data: <  } &#241;   &#176;&#218;| &#241;   > 80 1E 7D 04 F1 01 00 00 B0 DA 7C 04 F1 01 00 00 
{270} normal block at 0x000001F1047D2880, 16 bytes long.
 Data: < 1} &#241;           > 10 31 7D 04 F1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F1047D1D90, 16 bytes long.
 Data: <&#232;0} &#241;           > E8 30 7D 04 F1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F1047CD810, 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 0x000001F1047D1F70, 16 bytes long.
 Data: <&#192;0} &#241;           > C0 30 7D 04 F1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F1047CDB10, 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 0x000001F1047D2790, 16 bytes long.
 Data: < 0} &#241;           > 08 30 7D 04 F1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F1047D2920, 16 bytes long.
 Data: <&#224;/} &#241;           > E0 2F 7D 04 F1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F1047D2740, 16 bytes long.
 Data: <&#184;/} &#241;           > B8 2F 7D 04 F1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F1047D1DE0, 16 bytes long.
 Data: < /} &#241;           > 90 2F 7D 04 F1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F1047D2420, 16 bytes long.
 Data: <h/} &#241;           > 68 2F 7D 04 F1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F1047D1B10, 16 bytes long.
 Data: <@/} &#241;           > 40 2F 7D 04 F1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F1047D2150, 16 bytes long.
 Data: <&#240;&#189;| &#241;           > F0 BD 7C 04 F1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F1047CBDF0, 40 bytes long.
 Data: <P!} &#241;    !O &#241;   > 50 21 7D 04 F1 01 00 00 90 21 4F 06 F1 01 00 00 
{256} normal block at 0x000001F1047D23D0, 16 bytes long.
 Data: < /} &#241;           > 20 2F 7D 04 F1 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F1047D2560, 16 bytes long.
 Data: <&#248;.} &#241;           > F8 2E 7D 04 F1 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F1047CDB70, 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 0x000001F1047D2970, 16 bytes long.
 Data: <&#208;.} &#241;           > D0 2E 7D 04 F1 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001F1047D2ED0, 992 bytes long.
 Data: <p)} &#241;   p&#219;| &#241;   > 70 29 7D 04 F1 01 00 00 70 DB 7C 04 F1 01 00 00 
{88} normal block at 0x000001F1047CD510, 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 0x000001F1047C7170, 16 bytes long.
 Data: <0&#188;| &#241;           > 30 BC 7C 04 F1 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001F1047CBC30, 40 bytes long.
 Data: <pq| &#241;    &#213;| &#241;   > 70 71 7C 04 F1 01 00 00 10 D5 7C 04 F1 01 00 00 
{65} normal block at 0x000001F1047C7120, 16 bytes long.
 Data: < &#234;b<&#246;           > 80 EA 62 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F1047C7A30, 16 bytes long.
 Data: <@&#233;b<&#246;           > 40 E9 62 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F1047C73F0, 16 bytes long.
 Data: <&#248;W_<&#246;           > F8 57 5F 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F1047C7DF0, 16 bytes long.
 Data: <&#216;W_<&#246;           > D8 57 5F 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F1047C7940, 16 bytes long.
 Data: <P _<&#246;           > 50 04 5F 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F1047C74E0, 16 bytes long.
 Data: <0 _<&#246;           > 30 04 5F 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F1047C7620, 16 bytes long.
 Data: <&#224; _<&#246;           > E0 02 5F 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F1047C71C0, 16 bytes long.
 Data: <  _<&#246;           > 10 04 5F 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F1047C78A0, 16 bytes long.
 Data: <p _<&#246;           > 70 04 5F 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F1047C72B0, 16 bytes long.
 Data: < &#192;]<&#246;           > 18 C0 5D 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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