Task 38621954

Name hif2a_A33_A12_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND6973_0
Workunit 31572788
Created 20 Apr 2026, 12:28:25 UTC
Sent 20 Apr 2026, 12:28:30 UTC
Report deadline 25 Apr 2026, 12:28:30 UTC
Received 20 Apr 2026, 20:12:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648094
Run time 3 hours 48 min 58 sec
CPU time 3 hours 18 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 450.21 MB
Peak swap size 12.57 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:15:25 (4296): wrapper (7.9.26016): starting
11:15:25 (4296): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A12_0.pdb
QB_A33_A12_0.xml
QB_A33_A12.inpcrd
QB_A33_A12_input.yaml
QB_A33_A12.pdb
QB_A33_A12.prmtop
QB_A33_A12_sys.xml
run.bat
run.sh
11:15:26 (4296): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:15:26 (4296): 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\1\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\1\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
15:03:41 (4296): C:/Windows/system32/cmd.exe exited; CPU time 11911.859375
15:03:41 (4296): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 161459711 bytes.
Dumping objects ->
{3835567} normal block at 0x0000016656C00CF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x0000016656C007B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x0000016656C00740, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x0000016656C00970, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x0000016656C006D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x0000016658957370, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x0000016656C05540, 235 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) : {3835478} normal block at 0x0000016656BFEA20, 8 bytes long.
 Data: <   Wf   > 00 00 0C 57 66 01 00 00 
{3834701} normal block at 0x00000166589B4940, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000016656BFDD00, 8 bytes long.
 Data: <p&#235;&#205;Vf   > 70 EB CD 56 66 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000016656BF15A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016656BF2C50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000016656C06360, 16 bytes long.
 Data: <  &#192;Vf           > 88 05 C0 56 66 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016656C065E0, 16 bytes long.
 Data: <` &#192;Vf           > 60 05 C0 56 66 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016656C01BB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000016656C06040, 16 bytes long.
 Data: <8 &#192;Vf           > 38 05 C0 56 66 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016656C05FF0, 16 bytes long.
 Data: <  &#192;Vf           > 10 05 C0 56 66 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016656C05F50, 16 bytes long.
 Data: <&#232; &#192;Vf           > E8 04 C0 56 66 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016656C06540, 16 bytes long.
 Data: <&#192; &#192;Vf           > C0 04 C0 56 66 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016656C00A50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000016656C064F0, 16 bytes long.
 Data: <h&#255;&#190;Vf           > 68 FF BE 56 66 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016656C015B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000016656C05F00, 16 bytes long.
 Data: <@&#255;&#190;Vf           > 40 FF BE 56 66 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016656C064A0, 16 bytes long.
 Data: < &#255;&#190;Vf           > 18 FF BE 56 66 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016656C059B0, 16 bytes long.
 Data: <&#240;&#254;&#190;Vf           > F0 FE BE 56 66 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016656C05EB0, 16 bytes long.
 Data: <&#200;&#254;&#190;Vf           > C8 FE BE 56 66 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016656C05870, 16 bytes long.
 Data: <&#160;&#254;&#190;Vf           > A0 FE BE 56 66 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016656C05B90, 16 bytes long.
 Data: <x&#254;&#190;Vf           > 78 FE BE 56 66 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016656C019D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000016656C06220, 16 bytes long.
 Data: <P&#254;&#190;Vf           > 50 FE BE 56 66 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016656BEFE50, 320 bytes long.
 Data: < b&#192;Vf   &#208; &#192;Vf   > 20 62 C0 56 66 01 00 00 D0 19 C0 56 66 01 00 00 
{272} normal block at 0x0000016656C06270, 16 bytes long.
 Data: <&#160; &#192;Vf           > A0 04 C0 56 66 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016656C05780, 16 bytes long.
 Data: <x &#192;Vf           > 78 04 C0 56 66 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016656C01A30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000016656C05DC0, 16 bytes long.
 Data: <P &#192;Vf           > 50 04 C0 56 66 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016656C01610, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000016656C056E0, 16 bytes long.
 Data: <  &#192;Vf           > 98 03 C0 56 66 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016656C057D0, 16 bytes long.
 Data: <p &#192;Vf           > 70 03 C0 56 66 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016656C05AF0, 16 bytes long.
 Data: <H &#192;Vf           > 48 03 C0 56 66 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016656C06450, 16 bytes long.
 Data: <  &#192;Vf           > 20 03 C0 56 66 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016656C06590, 16 bytes long.
 Data: <&#248; &#192;Vf           > F8 02 C0 56 66 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016656C05FA0, 16 bytes long.
 Data: <&#208; &#192;Vf           > D0 02 C0 56 66 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016656C05820, 16 bytes long.
 Data: <  &#192;Vf           > 20 08 C0 56 66 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016656C00820, 40 bytes long.
 Data: < X&#192;Vf   ps&#149;Xf   > 20 58 C0 56 66 01 00 00 70 73 95 58 66 01 00 00 
{258} normal block at 0x0000016656C062C0, 16 bytes long.
 Data: <&#176; &#192;Vf           > B0 02 C0 56 66 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000016656C05B40, 16 bytes long.
 Data: <  &#192;Vf           > 88 02 C0 56 66 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000016656C013D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000016656C06310, 16 bytes long.
 Data: <` &#192;Vf           > 60 02 C0 56 66 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000016656C00260, 992 bytes long.
 Data: < c&#192;Vf   &#208; &#192;Vf   > 10 63 C0 56 66 01 00 00 D0 13 C0 56 66 01 00 00 
{90} normal block at 0x0000016656C01F70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000016656BFDFD0, 16 bytes long.
 Data: <0&#174;&#190;Vf           > 30 AE BE 56 66 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000016656BEAE30, 40 bytes long.
 Data: <&#208;&#223;&#191;Vf   p &#192;Vf   > D0 DF BF 56 66 01 00 00 70 1F C0 56 66 01 00 00 
{67} normal block at 0x0000016656BFE3E0, 16 bytes long.
 Data: < &#234;\ &#246;           > 80 EA 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016656BFE570, 16 bytes long.
 Data: <@&#233;\ &#246;           > 40 E9 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016656BFDE40, 16 bytes long.
 Data: <&#248;WY &#246;           > F8 57 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016656BFE7A0, 16 bytes long.
 Data: <&#216;WY &#246;           > D8 57 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016656BFE340, 16 bytes long.
 Data: <P Y &#246;           > 50 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016656BFE2F0, 16 bytes long.
 Data: <0 Y &#246;           > 30 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016656BFE390, 16 bytes long.
 Data: <&#224; Y &#246;           > E0 02 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000016656BFDDF0, 16 bytes long.
 Data: <  Y &#246;           > 10 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000016656BFE890, 16 bytes long.
 Data: <p Y &#246;           > 70 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000016656BFE980, 16 bytes long.
 Data: < &#192;W &#246;           > 18 C0 57 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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