Task 38608293

Name p38_A26_A08_r0_1-QUICO_ATM_OpenFF_p38-0-6-RND8643_1
Workunit 31561574
Created 14 Apr 2026, 15:26:51 UTC
Sent 14 Apr 2026, 15:27:39 UTC
Report deadline 19 Apr 2026, 15:27:39 UTC
Received 14 Apr 2026, 20:54:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639838
Run time 4 hours 17 min 36 sec
CPU time 4 hours 9 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,506.28 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 720.22 MB
Peak swap size 12.92 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:36:14 (66104): wrapper (7.9.26016): starting
12:36:14 (66104): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
12:36:15 (66104): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:36:15 (66104): 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
16:52:23 (66104): C:/Windows/system32/cmd.exe exited; CPU time 14985.531250
16:52:23 (66104): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 357262667 bytes.
Dumping objects ->
{3835463} normal block at 0x000002181F4349C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835452} normal block at 0x000002181F434E20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835441} normal block at 0x000002181F435210, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835430} normal block at 0x000002181F434A30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x000002181F435130, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835388} normal block at 0x000002181F463B00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835375} normal block at 0x000002181D62D930, 8 bytes long.
 Data: <  &#159;     > 00 00 9F 1D 18 02 00 00 
{3833961} normal block at 0x000002181D62D840, 8 bytes long.
 Data: <&#160;&#214;a     > A0 D6 61 1D 18 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002181D621490, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002181D621820, 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 0x000002181D635820, 16 bytes long.
 Data: <Xfc             > 58 66 63 1D 18 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002181D635D70, 16 bytes long.
 Data: <0fc             > 30 66 63 1D 18 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002181D630EA0, 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 0x000002181D6359B0, 16 bytes long.
 Data: < fc             > 08 66 63 1D 18 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002181D6355F0, 16 bytes long.
 Data: <&#224;ec             > E0 65 63 1D 18 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002181D635730, 16 bytes long.
 Data: <&#184;ec             > B8 65 63 1D 18 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002181D6356E0, 16 bytes long.
 Data: < ec             > 90 65 63 1D 18 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002181D630230, 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 0x000002181D635910, 16 bytes long.
 Data: <X&#180;a             > 58 B4 61 1D 18 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002181D6316E0, 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 0x000002181D635500, 16 bytes long.
 Data: <0&#180;a             > 30 B4 61 1D 18 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002181D636130, 16 bytes long.
 Data: < &#180;a             > 08 B4 61 1D 18 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002181D635D20, 16 bytes long.
 Data: <&#224;&#179;a             > E0 B3 61 1D 18 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002181D636090, 16 bytes long.
 Data: <&#184;&#179;a             > B8 B3 61 1D 18 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002181D635AF0, 16 bytes long.
 Data: < &#179;a             > 90 B3 61 1D 18 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002181D635CD0, 16 bytes long.
 Data: <h&#179;a             > 68 B3 61 1D 18 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002181D630D80, 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 0x000002181D635370, 16 bytes long.
 Data: <@&#179;a             > 40 B3 61 1D 18 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002181D61B340, 320 bytes long.
 Data: <pSc       c     > 70 53 63 1D 18 02 00 00 80 0D 63 1D 18 02 00 00 
{276} normal block at 0x000002181D6355A0, 16 bytes long.
 Data: <pec             > 70 65 63 1D 18 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002181D6354B0, 16 bytes long.
 Data: <Hec             > 48 65 63 1D 18 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002181D630D20, 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 0x000002181D635960, 16 bytes long.
 Data: < ec             > 20 65 63 1D 18 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002181D630F60, 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 0x000002181D635FA0, 16 bytes long.
 Data: <hdc             > 68 64 63 1D 18 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002181D635460, 16 bytes long.
 Data: <@dc             > 40 64 63 1D 18 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002181D6360E0, 16 bytes long.
 Data: < dc             > 18 64 63 1D 18 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002181D635C80, 16 bytes long.
 Data: <&#240;cc             > F0 63 63 1D 18 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002181D635C30, 16 bytes long.
 Data: <&#200;cc             > C8 63 63 1D 18 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002181D635B90, 16 bytes long.
 Data: <&#160;cc             > A0 63 63 1D 18 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002181D635410, 16 bytes long.
 Data: <&#192; c             > C0 01 63 1D 18 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002181D6301C0, 40 bytes long.
 Data: < Tc      ;F     > 10 54 63 1D 18 02 00 00 00 3B 46 1F 18 02 00 00 
{262} normal block at 0x000002181D635550, 16 bytes long.
 Data: < cc             > 80 63 63 1D 18 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002181D6358C0, 16 bytes long.
 Data: <Xcc             > 58 63 63 1D 18 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002181D630C00, 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 0x000002181D635690, 16 bytes long.
 Data: <0cc             > 30 63 63 1D 18 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002181D636330, 992 bytes long.
 Data: < Vc       c     > 90 56 63 1D 18 02 00 00 00 0C 63 1D 18 02 00 00 
{94} normal block at 0x000002181D631080, 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 0x000002181D62D430, 16 bytes long.
 Data: <  c             > 90 06 63 1D 18 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002181D630690, 40 bytes long.
 Data: <0&#212;b       c     > 30 D4 62 1D 18 02 00 00 80 10 63 1D 18 02 00 00 
{71} normal block at 0x000002181D62D0C0, 16 bytes long.
 Data: < &#234;&#185; &#246;           > 80 EA B9 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002181D62D200, 16 bytes long.
 Data: <@&#233;&#185; &#246;           > 40 E9 B9 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002181D62D070, 16 bytes long.
 Data: <&#248;W&#182; &#246;           > F8 57 B6 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002181D62D5C0, 16 bytes long.
 Data: <&#216;W&#182; &#246;           > D8 57 B6 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002181D62D390, 16 bytes long.
 Data: <P &#182; &#246;           > 50 04 B6 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002181D62DAC0, 16 bytes long.
 Data: <0 &#182; &#246;           > 30 04 B6 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002181D62CFD0, 16 bytes long.
 Data: <&#224; &#182; &#246;           > E0 02 B6 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002181D62DE80, 16 bytes long.
 Data: <  &#182; &#246;           > 10 04 B6 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002181D62D570, 16 bytes long.
 Data: <p &#182; &#246;           > 70 04 B6 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002181D62DE30, 16 bytes long.
 Data: < &#192;&#180; &#246;           > 18 C0 B4 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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