Task 38614971

Name hif2a_A39_A21_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND9157_0
Workunit 31567292
Created 17 Apr 2026, 15:00:31 UTC
Sent 17 Apr 2026, 15:00:36 UTC
Report deadline 22 Apr 2026, 15:00:36 UTC
Received 18 Apr 2026, 1:29:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628932
Run time 3 hours 22 min 56 sec
CPU time 3 hours 22 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,746.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 453.38 MB
Peak swap size 4.96 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:06:41 (17484): wrapper (7.9.26016): starting
07:06:41 (17484): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A21_0.pdb
QB_A39_A21_0.xml
QB_A39_A21.inpcrd
QB_A39_A21_input.yaml
QB_A39_A21.pdb
QB_A39_A21.prmtop
QB_A39_A21_sys.xml
run.bat
run.sh
07:06:42 (17484): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:06:42 (17484): 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
10:28:44 (17484): C:/Windows/system32/cmd.exe exited; CPU time 12176.296875
10:28:44 (17484): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 166545461 bytes.
Dumping objects ->
{3835324} normal block at 0x00000180E6C49E90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835313} normal block at 0x00000180E6C49AA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835302} normal block at 0x00000180E6C24A00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835291} normal block at 0x00000180E6C24990, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x00000180E6C248B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835249} normal block at 0x00000180E8B4A280, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x00000180E6C7BD00, 140 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) : {3835235} normal block at 0x00000180E6C1D930, 8 bytes long.
 Data: <  f     > 00 00 66 E8 80 01 00 00 
{3834639} normal block at 0x00000180E6C7B750, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834057} normal block at 0x00000180E6C1D6B0, 8 bytes long.
 Data: <@&#215;&#192;     > 40 D7 C0 E6 80 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000180E6C122D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000180E6C0F3A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000180E6C258F0, 16 bytes long.
 Data: < e&#194;             > E8 65 C2 E6 80 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000180E6C25D50, 16 bytes long.
 Data: <&#192;e&#194;             > C0 65 C2 E6 80 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000180E6C21070, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000180E6C25350, 16 bytes long.
 Data: < e&#194;             > 98 65 C2 E6 80 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000180E6C258A0, 16 bytes long.
 Data: <pe&#194;             > 70 65 C2 E6 80 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000180E6C25580, 16 bytes long.
 Data: <He&#194;             > 48 65 C2 E6 80 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000180E6C25530, 16 bytes long.
 Data: < e&#194;             > 20 65 C2 E6 80 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000180E6C247D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000180E6C26160, 16 bytes long.
 Data: <&#216;&#180;&#192;             > D8 B4 C0 E6 80 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000180E6C20A70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000180E6C26020, 16 bytes long.
 Data: <&#176;&#180;&#192;             > B0 B4 C0 E6 80 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000180E6C26110, 16 bytes long.
 Data: < &#180;&#192;             > 88 B4 C0 E6 80 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000180E6C25800, 16 bytes long.
 Data: <`&#180;&#192;             > 60 B4 C0 E6 80 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000180E6C25EE0, 16 bytes long.
 Data: <8&#180;&#192;             > 38 B4 C0 E6 80 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000180E6C25F80, 16 bytes long.
 Data: < &#180;&#192;             > 10 B4 C0 E6 80 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000180E6C25760, 16 bytes long.
 Data: < &#179;&#192;             > E8 B3 C0 E6 80 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000180E6C214F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000180E6C254E0, 16 bytes long.
 Data: <&#192;&#179;&#192;             > C0 B3 C0 E6 80 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000180E6C0B3C0, 320 bytes long.
 Data: < T&#194;       &#194;     > E0 54 C2 E6 80 01 00 00 F0 14 C2 E6 80 01 00 00 
{276} normal block at 0x00000180E6C25A80, 16 bytes long.
 Data: < e&#194;             > 00 65 C2 E6 80 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000180E6C25B70, 16 bytes long.
 Data: <&#216;d&#194;             > D8 64 C2 E6 80 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000180E6C209B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000180E6C260C0, 16 bytes long.
 Data: <&#176;d&#194;             > B0 64 C2 E6 80 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000180E6C213D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000180E6C25C60, 16 bytes long.
 Data: < c&#194;             > F8 63 C2 E6 80 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000180E6C25490, 16 bytes long.
 Data: <&#208;c&#194;             > D0 63 C2 E6 80 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000180E6C25850, 16 bytes long.
 Data: <&#168;c&#194;             > A8 63 C2 E6 80 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000180E6C25440, 16 bytes long.
 Data: < c&#194;             > 80 63 C2 E6 80 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000180E6C25DA0, 16 bytes long.
 Data: <Xc&#194;             > 58 63 C2 E6 80 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000180E6C25A30, 16 bytes long.
 Data: <0c&#194;             > 30 63 C2 E6 80 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000180E6C25620, 16 bytes long.
 Data: < F&#194;             > F0 46 C2 E6 80 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000180E6C246F0, 40 bytes long.
 Data: < V&#194;      &#162;&#180;     > 20 56 C2 E6 80 01 00 00 80 A2 B4 E8 80 01 00 00 
{262} normal block at 0x00000180E6C25710, 16 bytes long.
 Data: < c&#194;             > 10 63 C2 E6 80 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000180E6C25FD0, 16 bytes long.
 Data: < b&#194;             > E8 62 C2 E6 80 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000180E6C20D70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000180E6C257B0, 16 bytes long.
 Data: <&#192;b&#194;             > C0 62 C2 E6 80 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000180E6C262C0, 992 bytes long.
 Data: <&#176;W&#194;     p &#194;     > B0 57 C2 E6 80 01 00 00 70 0D C2 E6 80 01 00 00 
{94} normal block at 0x00000180E6C21310, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000180E6C1DC50, 16 bytes long.
 Data: <  &#192;             > 00 FE C0 E6 80 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000180E6C0FE00, 40 bytes long.
 Data: <P&#220;&#193;       &#194;     > 50 DC C1 E6 80 01 00 00 10 13 C2 E6 80 01 00 00 
{69} normal block at 0x00000180E6C1D570, 16 bytes long.
 Data: <   &            > 80 EA 87 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000180E6C1DB60, 16 bytes long.
 Data: <@  &            > 40 E9 87 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000180E6C1D250, 16 bytes long.
 Data: < W &            > F8 57 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000180E6C1DDE0, 16 bytes long.
 Data: <&#216;W &            > D8 57 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000180E6C1D3E0, 16 bytes long.
 Data: <P  &            > 50 04 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000180E6C1D660, 16 bytes long.
 Data: <0  &            > 30 04 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000180E6C1D070, 16 bytes long.
 Data: <   &            > E0 02 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000180E6C1CEE0, 16 bytes long.
 Data: <   &            > 10 04 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000180E6C1D8E0, 16 bytes long.
 Data: <p  &            > 70 04 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000180E6C1D340, 16 bytes long.
 Data: < &#192; &            > 18 C0 82 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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