Task 38614499

Name hif2a_2_A04_A06_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND4348_0
Workunit 31566862
Created 17 Apr 2026, 13:38:42 UTC
Sent 17 Apr 2026, 13:39:59 UTC
Report deadline 22 Apr 2026, 13:39:59 UTC
Received 17 Apr 2026, 16:53:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639302
Run time 3 hours 13 min 30 sec
CPU time 3 hours 16 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,739.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 460.77 MB
Peak swap size 6.49 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:40:50 (11304): wrapper (7.9.26016): starting
15:40:50 (11304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A06_0.pdb
QB_A04_A06_0.xml
QB_A04_A06.inpcrd
QB_A04_A06_input.yaml
QB_A04_A06.pdb
QB_A04_A06.prmtop
QB_A04_A06_sys.xml
run.bat
run.sh
15:40:51 (11304): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:40:51 (11304): 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
18:53:11 (11304): C:/Windows/system32/cmd.exe exited; CPU time 11798.796875
18:53:11 (11304): 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: 137021391 bytes.
Dumping objects ->
{3835276} normal block at 0x000001BE86FC11E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001BE86FC1480, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001BE86FC07D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x000001BE86FC1330, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001BE86FC0FB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x000001BE8706BAD0, 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) : {3835188} normal block at 0x000001BE85516D70, 8 bytes long.
 Data: <  &#228;&#134;&#190;   > 00 00 E4 86 BE 01 00 00 
{3833947} normal block at 0x000001BE855171D0, 8 bytes long.
 Data: < e &#135;&#190;   > 90 65 10 87 BE 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001BE855211C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BE8550AF90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001BE855229D0, 16 bytes long.
 Data: <&#248;7R&#133;&#190;           > F8 37 52 85 BE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BE855227A0, 16 bytes long.
 Data: <&#208;7R&#133;&#190;           > D0 37 52 85 BE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BE8551D170, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001BE855226B0, 16 bytes long.
 Data: <&#168;7R&#133;&#190;           > A8 37 52 85 BE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BE85522610, 16 bytes long.
 Data: < 7R&#133;&#190;           > 80 37 52 85 BE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BE855225C0, 16 bytes long.
 Data: <X7R&#133;&#190;           > 58 37 52 85 BE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BE85523010, 16 bytes long.
 Data: <07R&#133;&#190;           > 30 37 52 85 BE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BE8551B710, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001BE85522D90, 16 bytes long.
 Data: < &#198;Q&#133;&#190;           > 08 C6 51 85 BE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BE8551D290, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001BE85522D40, 16 bytes long.
 Data: <&#224;&#197;Q&#133;&#190;           > E0 C5 51 85 BE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BE85522520, 16 bytes long.
 Data: <&#184;&#197;Q&#133;&#190;           > B8 C5 51 85 BE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BE85522CA0, 16 bytes long.
 Data: < &#197;Q&#133;&#190;           > 90 C5 51 85 BE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BE85522480, 16 bytes long.
 Data: <h&#197;Q&#133;&#190;           > 68 C5 51 85 BE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BE85522430, 16 bytes long.
 Data: <@&#197;Q&#133;&#190;           > 40 C5 51 85 BE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BE85522AC0, 16 bytes long.
 Data: < &#197;Q&#133;&#190;           > 18 C5 51 85 BE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BE8551D6B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001BE85522C50, 16 bytes long.
 Data: <&#240;&#196;Q&#133;&#190;           > F0 C4 51 85 BE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BE8551C4F0, 320 bytes long.
 Data: <P,R&#133;&#190;   &#176;&#214;Q&#133;&#190;   > 50 2C 52 85 BE 01 00 00 B0 D6 51 85 BE 01 00 00 
{269} normal block at 0x000001BE85522980, 16 bytes long.
 Data: < 7R&#133;&#190;           > 10 37 52 85 BE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BE85522750, 16 bytes long.
 Data: <&#232;6R&#133;&#190;           > E8 36 52 85 BE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BE8551CDB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001BE855223E0, 16 bytes long.
 Data: <&#192;6R&#133;&#190;           > C0 36 52 85 BE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BE8551CD50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001BE85522340, 16 bytes long.
 Data: < 6R&#133;&#190;           > 08 36 52 85 BE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BE855222A0, 16 bytes long.
 Data: <&#224;5R&#133;&#190;           > E0 35 52 85 BE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BE855224D0, 16 bytes long.
 Data: <&#184;5R&#133;&#190;           > B8 35 52 85 BE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BE85522250, 16 bytes long.
 Data: < 5R&#133;&#190;           > 90 35 52 85 BE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BE85522F20, 16 bytes long.
 Data: <h5R&#133;&#190;           > 68 35 52 85 BE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BE85522200, 16 bytes long.
 Data: <@5R&#133;&#190;           > 40 35 52 85 BE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BE85523060, 16 bytes long.
 Data: <&#160;&#182;Q&#133;&#190;           > A0 B6 51 85 BE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BE8551B6A0, 40 bytes long.
 Data: <`0R&#133;&#190;   &#208;&#186; &#135;&#190;   > 60 30 52 85 BE 01 00 00 D0 BA 06 87 BE 01 00 00 
{255} normal block at 0x000001BE855221B0, 16 bytes long.
 Data: < 5R&#133;&#190;           > 20 35 52 85 BE 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001BE85522C00, 16 bytes long.
 Data: <&#248;4R&#133;&#190;           > F8 34 52 85 BE 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001BE8551D410, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001BE85522B10, 16 bytes long.
 Data: <&#208;4R&#133;&#190;           > D0 34 52 85 BE 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001BE855234D0, 992 bytes long.
 Data: < +R&#133;&#190;    &#212;Q&#133;&#190;   > 10 2B 52 85 BE 01 00 00 10 D4 51 85 BE 01 00 00 
{87} normal block at 0x000001BE8551CB10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001BE85517180, 16 bytes long.
 Data: <&#208;&#184;Q&#133;&#190;           > D0 B8 51 85 BE 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001BE8551B8D0, 40 bytes long.
 Data: < qQ&#133;&#190;    &#203;Q&#133;&#190;   > 80 71 51 85 BE 01 00 00 10 CB 51 85 BE 01 00 00 
{64} normal block at 0x000001BE85517130, 16 bytes long.
 Data: < &#234;O &#247;           > 80 EA 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BE855170E0, 16 bytes long.
 Data: <@&#233;O &#247;           > 40 E9 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BE85516FF0, 16 bytes long.
 Data: <&#248;WL &#247;           > F8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BE85516820, 16 bytes long.
 Data: <&#216;WL &#247;           > D8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BE85516A00, 16 bytes long.
 Data: <P L &#247;           > 50 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BE855167D0, 16 bytes long.
 Data: <0 L &#247;           > 30 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001BE85516FA0, 16 bytes long.
 Data: <&#224; L &#247;           > E0 02 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001BE85516F50, 16 bytes long.
 Data: <  L &#247;           > 10 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001BE85516CD0, 16 bytes long.
 Data: <p L &#247;           > 70 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001BE85516730, 16 bytes long.
 Data: < &#192;J &#247;           > 18 C0 4A 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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