Task 38606854

Name hif2a_A18_A08_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND4342_1
Workunit 31560361
Created 14 Apr 2026, 8:17:45 UTC
Sent 14 Apr 2026, 8:30:40 UTC
Report deadline 19 Apr 2026, 8:30:40 UTC
Received 16 Apr 2026, 14:30:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 601458
Run time 16 hours 51 min 20 sec
CPU time 16 hours 40 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 1,134.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 435.39 MB
Peak swap size 6.37 GB
Peak disk usage 3.72 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:39:47 (35568): wrapper (7.9.26016): starting
15:39:47 (35568): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
15:39:49 (35568): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:39:49 (35568): 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\3\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\3\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
08:29:24 (35568): C:/Windows/system32/cmd.exe exited; CPU time 60029.859375
08:29:24 (35568): 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: 1081574040 bytes.
Dumping objects ->
{3835202} normal block at 0x000001EB7DA74AA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x000001EB7DA749C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000001EB7DA74950, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835169} normal block at 0x000001EB7DA74640, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x000001EB7DA74800, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835127} normal block at 0x000001EB7F7F8740, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835116} normal block at 0x000001EB7F80B540, 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) : {3835113} normal block at 0x000001EB7DA6D9E0, 8 bytes long.
 Data: <  &#243;}&#235;   > 00 00 F3 7D EB 01 00 00 
{3834519} normal block at 0x000001EB7F80CC60, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001EB7DA6D1C0, 8 bytes long.
 Data: <p&#214;&#165;}&#235;   > 70 D6 A5 7D EB 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001EB7DA61320, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EB7DA61EB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001EB7DA75610, 16 bytes long.
 Data: <8e&#167;}&#235;           > 38 65 A7 7D EB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EB7DA75BB0, 16 bytes long.
 Data: < e&#167;}&#235;           > 10 65 A7 7D EB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EB7DA71560, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001EB7DA761A0, 16 bytes long.
 Data: <&#232;d&#167;}&#235;           > E8 64 A7 7D EB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EB7DA75F20, 16 bytes long.
 Data: <&#192;d&#167;}&#235;           > C0 64 A7 7D EB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EB7DA75A70, 16 bytes long.
 Data: < d&#167;}&#235;           > 98 64 A7 7D EB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EB7DA75660, 16 bytes long.
 Data: <pd&#167;}&#235;           > 70 64 A7 7D EB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EB7DA74BF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001EB7DA75890, 16 bytes long.
 Data: <&#200;&#241;&#165;}&#235;           > C8 F1 A5 7D EB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EB7DA70DE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001EB7DA75E30, 16 bytes long.
 Data: <&#160;&#241;&#165;}&#235;           > A0 F1 A5 7D EB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EB7DA75D90, 16 bytes long.
 Data: <x&#241;&#165;}&#235;           > 78 F1 A5 7D EB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EB7DA76150, 16 bytes long.
 Data: <P&#241;&#165;}&#235;           > 50 F1 A5 7D EB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EB7DA75570, 16 bytes long.
 Data: <(&#241;&#165;}&#235;           > 28 F1 A5 7D EB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EB7DA75520, 16 bytes long.
 Data: < &#241;&#165;}&#235;           > 00 F1 A5 7D EB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EB7DA75CF0, 16 bytes long.
 Data: <&#216;&#240;&#165;}&#235;           > D8 F0 A5 7D EB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EB7DA70C00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001EB7DA75700, 16 bytes long.
 Data: <&#176;&#240;&#165;}&#235;           > B0 F0 A5 7D EB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EB7DA5F0B0, 320 bytes long.
 Data: < W&#167;}&#235;     &#167;}&#235;   > 00 57 A7 7D EB 01 00 00 00 0C A7 7D EB 01 00 00 
{268} normal block at 0x000001EB7DA75CA0, 16 bytes long.
 Data: <Pd&#167;}&#235;           > 50 64 A7 7D EB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EB7DA75B10, 16 bytes long.
 Data: <(d&#167;}&#235;           > 28 64 A7 7D EB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EB7DA70E40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001EB7DA756B0, 16 bytes long.
 Data: < d&#167;}&#235;           > 00 64 A7 7D EB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EB7DA71080, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001EB7DA755C0, 16 bytes long.
 Data: <Hc&#167;}&#235;           > 48 63 A7 7D EB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EB7DA76100, 16 bytes long.
 Data: < c&#167;}&#235;           > 20 63 A7 7D EB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EB7DA754D0, 16 bytes long.
 Data: <&#248;b&#167;}&#235;           > F8 62 A7 7D EB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EB7DA75A20, 16 bytes long.
 Data: <&#208;b&#167;}&#235;           > D0 62 A7 7D EB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EB7DA752F0, 16 bytes long.
 Data: <&#168;b&#167;}&#235;           > A8 62 A7 7D EB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EB7DA758E0, 16 bytes long.
 Data: < b&#167;}&#235;           > 80 62 A7 7D EB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EB7DA760B0, 16 bytes long.
 Data: <0J&#167;}&#235;           > 30 4A A7 7D EB 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001EB7DA74A30, 40 bytes long.
 Data: <&#176;`&#167;}&#235;   @&#135;  &#235;   > B0 60 A7 7D EB 01 00 00 40 87 7F 7F EB 01 00 00 
{254} normal block at 0x000001EB7DA75480, 16 bytes long.
 Data: <`b&#167;}&#235;           > 60 62 A7 7D EB 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001EB7DA75C00, 16 bytes long.
 Data: <8b&#167;}&#235;           > 38 62 A7 7D EB 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001EB7DA70D20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001EB7DA75DE0, 16 bytes long.
 Data: < b&#167;}&#235;           > 10 62 A7 7D EB 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001EB7DA76210, 992 bytes long.
 Data: <&#224;]&#167;}&#235;     &#167;}&#235;   > E0 5D A7 7D EB 01 00 00 20 0D A7 7D EB 01 00 00 
{86} normal block at 0x000001EB7DA70C60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001EB7DA6D800, 16 bytes long.
 Data: <&#176;&#237;&#165;}&#235;           > B0 ED A5 7D EB 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001EB7DA5EDB0, 40 bytes long.
 Data: < &#216;&#166;}&#235;   ` &#167;}&#235;   > 00 D8 A6 7D EB 01 00 00 60 0C A7 7D EB 01 00 00 
{63} normal block at 0x000001EB7DA6D580, 16 bytes long.
 Data: < &#234;&#148;&#240;&#247;           > 80 EA 94 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EB7DA6D120, 16 bytes long.
 Data: <@&#233;&#148;&#240;&#247;           > 40 E9 94 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EB7DA6D670, 16 bytes long.
 Data: <&#248;W&#145;&#240;&#247;           > F8 57 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EB7DA6CF90, 16 bytes long.
 Data: <&#216;W&#145;&#240;&#247;           > D8 57 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EB7DA6D260, 16 bytes long.
 Data: <P &#145;&#240;&#247;           > 50 04 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EB7DA6D3F0, 16 bytes long.
 Data: <0 &#145;&#240;&#247;           > 30 04 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001EB7DA6D4E0, 16 bytes long.
 Data: <&#224; &#145;&#240;&#247;           > E0 02 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001EB7DA6DB20, 16 bytes long.
 Data: <  &#145;&#240;&#247;           > 10 04 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001EB7DA6D8A0, 16 bytes long.
 Data: <p &#145;&#240;&#247;           > 70 04 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001EB7DA6D710, 16 bytes long.
 Data: < &#192; &#240;&#247;           > 18 C0 8F F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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