Task 38625993

Name cdk8_A24_A30_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND9983_0
Workunit 31576114
Created 24 Apr 2026, 6:43:21 UTC
Sent 24 Apr 2026, 6:43:27 UTC
Report deadline 29 Apr 2026, 6:43:27 UTC
Received 24 Apr 2026, 17:35:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638061
Run time 10 hours 52 min 30 sec
CPU time 10 hours 54 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,398.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 973.30 MB
Peak swap size 13.27 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:45:15 (29220): wrapper (7.9.26016): starting
01:45:15 (29220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A30_0.pdb
QB_A24_A30_0.xml
QB_A24_A30.inpcrd
QB_A24_A30_input.yaml
QB_A24_A30.pdb
QB_A24_A30.prmtop
QB_A24_A30_sys.xml
run.bat
run.sh
01:45:17 (29220): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:45:17 (29220): 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\2\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\2\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
12:29:57 (29220): C:/Windows/system32/cmd.exe exited; CPU time 39247.984375
12:29:57 (29220): 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: 622444287 bytes.
Dumping objects ->
{3835231} normal block at 0x0000020F08D8CCE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x0000020F08D8C880, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x0000020F08D8CB90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x0000020F07044E50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x0000020F07044DE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x0000020F08DD4EA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x0000020F08DEEF70, 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) : {3835142} normal block at 0x0000020F0703DB70, 8 bytes long.
 Data: <        > 00 00 00 07 0F 02 00 00 
{3834540} normal block at 0x0000020F08DEEC00, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000020F0703D4E0, 8 bytes long.
 Data: < &#215;      > 00 D7 02 07 0F 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020F07030D80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020F07031D10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000020F07045BA0, 16 bytes long.
 Data: <&#184;f              > B8 66 04 07 0F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020F07045600, 16 bytes long.
 Data: < f              > 90 66 04 07 0F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020F07040960, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000020F070457E0, 16 bytes long.
 Data: <hf              > 68 66 04 07 0F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020F07045470, 16 bytes long.
 Data: <@f              > 40 66 04 07 0F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020F07046050, 16 bytes long.
 Data: < f              > 18 66 04 07 0F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020F07045C40, 16 bytes long.
 Data: <&#240;e              > F0 65 04 07 0F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020F070447C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000020F07045B50, 16 bytes long.
 Data: <H               > 48 07 03 07 0F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020F07040A20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000020F07045420, 16 bytes long.
 Data: <                > 20 07 03 07 0F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020F070460A0, 16 bytes long.
 Data: <&#248;               > F8 06 03 07 0F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020F07045650, 16 bytes long.
 Data: <&#208;               > D0 06 03 07 0F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020F07045560, 16 bytes long.
 Data: <&#168;               > A8 06 03 07 0F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020F07045D80, 16 bytes long.
 Data: <                > 80 06 03 07 0F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020F07045E70, 16 bytes long.
 Data: <X               > 58 06 03 07 0F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020F07040AE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000020F07045AB0, 16 bytes long.
 Data: <0               > 30 06 03 07 0F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020F07030630, 320 bytes long.
 Data: <&#176;Z      &#224;       > B0 5A 04 07 0F 02 00 00 E0 0A 04 07 0F 02 00 00 
{275} normal block at 0x0000020F07045E20, 16 bytes long.
 Data: <&#208;e              > D0 65 04 07 0F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020F07045DD0, 16 bytes long.
 Data: <&#168;e              > A8 65 04 07 0F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020F07040D20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000020F07045A60, 16 bytes long.
 Data: < e              > 80 65 04 07 0F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020F07040F60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000020F070458D0, 16 bytes long.
 Data: <&#200;d              > C8 64 04 07 0F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020F07046000, 16 bytes long.
 Data: <&#160;d              > A0 64 04 07 0F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020F07045B00, 16 bytes long.
 Data: <xd              > 78 64 04 07 0F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020F070460F0, 16 bytes long.
 Data: <Pd              > 50 64 04 07 0F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020F07045510, 16 bytes long.
 Data: <(d              > 28 64 04 07 0F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020F070462D0, 16 bytes long.
 Data: < d              > 00 64 04 07 0F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020F07045FB0, 16 bytes long.
 Data: <&#192;N              > C0 4E 04 07 0F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020F07044EC0, 40 bytes long.
 Data: <&#176;_      &#160;N&#221;     > B0 5F 04 07 0F 02 00 00 A0 4E DD 08 0F 02 00 00 
{261} normal block at 0x0000020F07045F60, 16 bytes long.
 Data: <&#224;c              > E0 63 04 07 0F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020F07045F10, 16 bytes long.
 Data: <&#184;c              > B8 63 04 07 0F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020F07041260, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000020F07045A10, 16 bytes long.
 Data: < c              > 90 63 04 07 0F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020F07046390, 992 bytes long.
 Data: < Z      `       > 10 5A 04 07 0F 02 00 00 60 12 04 07 0F 02 00 00 
{93} normal block at 0x0000020F07040EA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000020F0703DAD0, 16 bytes long.
 Data: < I              > 80 49 04 07 0F 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000020F07044980, 40 bytes long.
 Data: <&#208;&#218;      &#160;       > D0 DA 03 07 0F 02 00 00 A0 0E 04 07 0F 02 00 00 
{70} normal block at 0x0000020F0703D5D0, 16 bytes long.
 Data: < &#234;oh&#247;           > 80 EA 6F 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020F0703DDF0, 16 bytes long.
 Data: <@&#233;oh&#247;           > 40 E9 6F 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020F0703D8F0, 16 bytes long.
 Data: <&#248;Wlh&#247;           > F8 57 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020F0703D490, 16 bytes long.
 Data: <&#216;Wlh&#247;           > D8 57 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020F0703D030, 16 bytes long.
 Data: <P lh&#247;           > 50 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020F0703DE40, 16 bytes long.
 Data: <0 lh&#247;           > 30 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020F0703D850, 16 bytes long.
 Data: <&#224; lh&#247;           > E0 02 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020F0703D7B0, 16 bytes long.
 Data: <  lh&#247;           > 10 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020F0703DCB0, 16 bytes long.
 Data: <p lh&#247;           > 70 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020F0703D800, 16 bytes long.
 Data: < &#192;jh&#247;           > 18 C0 6A 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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