Task 38612766

Name hif2a_A03_A28_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND6846_0
Workunit 31565339
Created 16 Apr 2026, 11:29:29 UTC
Sent 16 Apr 2026, 11:29:30 UTC
Report deadline 21 Apr 2026, 11:29:30 UTC
Received 16 Apr 2026, 13:50:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580417
Run time 2 hours 20 min 53 sec
CPU time 2 hours 18 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,069.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 462.84 MB
Peak swap size 6.45 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:30:30 (13928): wrapper (7.9.26016): starting
07:30:30 (13928): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A28_0.pdb
QB_A03_A28_0.xml
QB_A03_A28.inpcrd
QB_A03_A28_input.yaml
QB_A03_A28.pdb
QB_A03_A28.prmtop
QB_A03_A28_sys.xml
run.bat
run.sh
07:30:31 (13928): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:30:31 (13928): 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
09:50:33 (13928): C:/Windows/system32/cmd.exe exited; CPU time 8322.062500
09:50:33 (13928): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 140525787 bytes.
Dumping objects ->
{3835467} normal block at 0x000001C05C365700, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835456} normal block at 0x000001C05C365620, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x000001C05C365380, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835434} normal block at 0x000001C05C3654D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835423} normal block at 0x000001C05C3651C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835392} normal block at 0x000001C05E06C6B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835381} normal block at 0x000001C05E07EF50, 102 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) : {3835378} normal block at 0x000001C05C35DAB0, 8 bytes long.
 Data: <  &#134;\&#192;   > 00 00 86 5C C0 01 00 00 
{3834656} normal block at 0x000001C05E07F580, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001C05C35E280, 8 bytes long.
 Data: <`D ^&#192;   > 60 44 0C 5E C0 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001C05C350D50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C05C352420, 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 0x000001C05C365ED0, 16 bytes long.
 Data: <&#216;o6\&#192;           > D8 6F 36 5C C0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C05C366880, 16 bytes long.
 Data: <&#176;o6\&#192;           > B0 6F 36 5C C0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C05C360880, 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 0x000001C05C3666A0, 16 bytes long.
 Data: < o6\&#192;           > 88 6F 36 5C C0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C05C366B50, 16 bytes long.
 Data: <`o6\&#192;           > 60 6F 36 5C C0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C05C366830, 16 bytes long.
 Data: <8o6\&#192;           > 38 6F 36 5C C0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C05C3660B0, 16 bytes long.
 Data: < o6\&#192;           > 10 6F 36 5C C0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C05C3653F0, 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 0x000001C05C366C40, 16 bytes long.
 Data: <8.5\&#192;           > 38 2E 35 5C C0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C05C360700, 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 0x000001C05C366060, 16 bytes long.
 Data: < .5\&#192;           > 10 2E 35 5C C0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C05C366650, 16 bytes long.
 Data: <&#232;-5\&#192;           > E8 2D 35 5C C0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C05C3661F0, 16 bytes long.
 Data: <&#192;-5\&#192;           > C0 2D 35 5C C0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C05C3669C0, 16 bytes long.
 Data: < -5\&#192;           > 98 2D 35 5C C0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C05C3667E0, 16 bytes long.
 Data: <p-5\&#192;           > 70 2D 35 5C C0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C05C3665B0, 16 bytes long.
 Data: <H-5\&#192;           > 48 2D 35 5C C0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C05C35FF20, 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 0x000001C05C366600, 16 bytes long.
 Data: < -5\&#192;           > 20 2D 35 5C C0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C05C352D20, 320 bytes long.
 Data: < f6\&#192;    &#255;5\&#192;   > 00 66 36 5C C0 01 00 00 20 FF 35 5C C0 01 00 00 
{276} normal block at 0x000001C05C3664C0, 16 bytes long.
 Data: <&#240;n6\&#192;           > F0 6E 36 5C C0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C05C365D40, 16 bytes long.
 Data: <&#200;n6\&#192;           > C8 6E 36 5C C0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C05C3603A0, 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 0x000001C05C3663D0, 16 bytes long.
 Data: <&#160;n6\&#192;           > A0 6E 36 5C C0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C05C360520, 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 0x000001C05C366510, 16 bytes long.
 Data: <&#232;m6\&#192;           > E8 6D 36 5C C0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C05C366420, 16 bytes long.
 Data: <&#192;m6\&#192;           > C0 6D 36 5C C0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C05C3662E0, 16 bytes long.
 Data: < m6\&#192;           > 98 6D 36 5C C0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C05C365F70, 16 bytes long.
 Data: <pm6\&#192;           > 70 6D 36 5C C0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C05C366BF0, 16 bytes long.
 Data: <Hm6\&#192;           > 48 6D 36 5C C0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C05C366560, 16 bytes long.
 Data: < m6\&#192;           > 20 6D 36 5C C0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C05C366470, 16 bytes long.
 Data: <&#160;R6\&#192;           > A0 52 36 5C C0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C05C3652A0, 40 bytes long.
 Data: <pd6\&#192;   &#176;&#198; ^&#192;   > 70 64 36 5C C0 01 00 00 B0 C6 06 5E C0 01 00 00 
{262} normal block at 0x000001C05C366970, 16 bytes long.
 Data: < m6\&#192;           > 00 6D 36 5C C0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C05C366290, 16 bytes long.
 Data: <&#216;l6\&#192;           > D8 6C 36 5C C0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C05C3604C0, 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 0x000001C05C366A60, 16 bytes long.
 Data: <&#176;l6\&#192;           > B0 6C 36 5C C0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C05C366CB0, 992 bytes long.
 Data: <`j6\&#192;   &#192; 6\&#192;   > 60 6A 36 5C C0 01 00 00 C0 04 36 5C C0 01 00 00 
{94} normal block at 0x000001C05C360460, 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 0x000001C05C35DB00, 16 bytes long.
 Data: <`&#215;4\&#192;           > 60 D7 34 5C C0 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001C05C34D760, 40 bytes long.
 Data: < &#219;5\&#192;   ` 6\&#192;   > 00 DB 35 5C C0 01 00 00 60 04 36 5C C0 01 00 00 
{71} normal block at 0x000001C05C35DF10, 16 bytes long.
 Data: < &#234;[f&#247;           > 80 EA 5B 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C05C35D790, 16 bytes long.
 Data: <@&#233;[f&#247;           > 40 E9 5B 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C05C35E1E0, 16 bytes long.
 Data: <&#248;WXf&#247;           > F8 57 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C05C35D8D0, 16 bytes long.
 Data: <&#216;WXf&#247;           > D8 57 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C05C35D6F0, 16 bytes long.
 Data: <P Xf&#247;           > 50 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C05C35DD30, 16 bytes long.
 Data: <0 Xf&#247;           > 30 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C05C35E320, 16 bytes long.
 Data: <&#224; Xf&#247;           > E0 02 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C05C35DEC0, 16 bytes long.
 Data: <  Xf&#247;           > 10 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C05C35D880, 16 bytes long.
 Data: <p Xf&#247;           > 70 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C05C35E0F0, 16 bytes long.
 Data: < &#192;Vf&#247;           > 18 C0 56 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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