Task 38635578

Name cdk8_A16_A31_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-4-6-RND5384_1
Workunit 31583208
Created 28 Apr 2026, 14:26:38 UTC
Sent 28 Apr 2026, 14:26:43 UTC
Report deadline 3 May 2026, 14:26:43 UTC
Received 29 Apr 2026, 5:11:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550955
Run time 14 hours 45 min 12 sec
CPU time 15 hours 7 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,247.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1.08 GB
Peak swap size 10.52 GB
Peak disk usage 3.79 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:28:17 (10140): wrapper (7.9.26016): starting
16:28:17 (10140): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A31_0.pdb
QB_A16_A31_0.xml
QB_A16_A31.inpcrd
QB_A16_A31_input.yaml
QB_A16_A31.pdb
QB_A16_A31.prmtop
QB_A16_A31_sys.xml
run.bat
run.sh
16:28:19 (10140): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:28:19 (10140): 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\24\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\24\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
07:10:20 (10140): C:/Windows/system32/cmd.exe exited; CPU time 54427.171875
07:10:20 (10140): 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: 749234443 bytes.
Dumping objects ->
{3835254} normal block at 0x000001CA1F5CD840, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x000001CA1F5CDBC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001CA1F5CCDC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835221} normal block at 0x000001CA1F5CD450, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000001CA1D840A70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835179} normal block at 0x000001CA1F619680, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835168} normal block at 0x000001CA1F62E140, 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) : {3835165} normal block at 0x000001CA1D83DA40, 8 bytes long.
 Data: <  &#237; &#202;   > 00 00 ED 1D CA 01 00 00 
{3834563} normal block at 0x000001CA1D82B980, 235 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 0x000001CA1D83DE50, 8 bytes long.
 Data: <`&#216;&#130; &#202;   > 60 D8 82 1D CA 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001CA1D830D90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CA1D8322E0, 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 0x000001CA1D8459D0, 16 bytes long.
 Data: <&#184;g&#132; &#202;           > B8 67 84 1D CA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CA1D8457F0, 16 bytes long.
 Data: < g&#132; &#202;           > 90 67 84 1D CA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CA1D841430, 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 0x000001CA1D845700, 16 bytes long.
 Data: <hg&#132; &#202;           > 68 67 84 1D CA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CA1D846290, 16 bytes long.
 Data: <@g&#132; &#202;           > 40 67 84 1D CA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CA1D845D90, 16 bytes long.
 Data: < g&#132; &#202;           > 18 67 84 1D CA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CA1D845CF0, 16 bytes long.
 Data: <&#240;f&#132; &#202;           > F0 66 84 1D CA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CA1D840450, 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 0x000001CA1D845660, 16 bytes long.
 Data: <&#184;*&#131; &#202;           > B8 2A 83 1D CA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CA1D840E90, 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 0x000001CA1D846240, 16 bytes long.
 Data: < *&#131; &#202;           > 90 2A 83 1D CA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CA1D8457A0, 16 bytes long.
 Data: <h*&#131; &#202;           > 68 2A 83 1D CA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CA1D845520, 16 bytes long.
 Data: <@*&#131; &#202;           > 40 2A 83 1D CA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CA1D8461F0, 16 bytes long.
 Data: < *&#131; &#202;           > 18 2A 83 1D CA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CA1D845CA0, 16 bytes long.
 Data: <&#240;)&#131; &#202;           > F0 29 83 1D CA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CA1D8461A0, 16 bytes long.
 Data: <&#200;)&#131; &#202;           > C8 29 83 1D CA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CA1D841370, 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 0x000001CA1D846100, 16 bytes long.
 Data: <&#160;)&#131; &#202;           > A0 29 83 1D CA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CA1D8329A0, 320 bytes long.
 Data: < a&#132; &#202;   p &#132; &#202;   > 00 61 84 1D CA 01 00 00 70 13 84 1D CA 01 00 00 
{275} normal block at 0x000001CA1D845C50, 16 bytes long.
 Data: <&#208;f&#132; &#202;           > D0 66 84 1D CA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CA1D845C00, 16 bytes long.
 Data: <&#168;f&#132; &#202;           > A8 66 84 1D CA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CA1D841310, 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 0x000001CA1D8454D0, 16 bytes long.
 Data: < f&#132; &#202;           > 80 66 84 1D CA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CA1D841A90, 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 0x000001CA1D8460B0, 16 bytes long.
 Data: <&#200;e&#132; &#202;           > C8 65 84 1D CA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CA1D8455C0, 16 bytes long.
 Data: <&#160;e&#132; &#202;           > A0 65 84 1D CA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CA1D846060, 16 bytes long.
 Data: <xe&#132; &#202;           > 78 65 84 1D CA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CA1D846330, 16 bytes long.
 Data: <Pe&#132; &#202;           > 50 65 84 1D CA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CA1D845E30, 16 bytes long.
 Data: <(e&#132; &#202;           > 28 65 84 1D CA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CA1D846420, 16 bytes long.
 Data: < e&#132; &#202;           > 00 65 84 1D CA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CA1D846150, 16 bytes long.
 Data: <&#224; &#132; &#202;           > E0 0A 84 1D CA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CA1D840AE0, 40 bytes long.
 Data: <Pa&#132; &#202;    &#150;a &#202;   > 50 61 84 1D CA 01 00 00 80 96 61 1F CA 01 00 00 
{261} normal block at 0x000001CA1D845570, 16 bytes long.
 Data: <&#224;d&#132; &#202;           > E0 64 84 1D CA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CA1D8456B0, 16 bytes long.
 Data: <&#184;d&#132; &#202;           > B8 64 84 1D CA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CA1D840CB0, 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 0x000001CA1D846010, 16 bytes long.
 Data: < d&#132; &#202;           > 90 64 84 1D CA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CA1D846490, 992 bytes long.
 Data: < `&#132; &#202;   &#176; &#132; &#202;   > 10 60 84 1D CA 01 00 00 B0 0C 84 1D CA 01 00 00 
{93} normal block at 0x000001CA1D8412B0, 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 0x000001CA1D83D8B0, 16 bytes long.
 Data: <&#192; &#132; &#202;           > C0 04 84 1D CA 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001CA1D8404C0, 40 bytes long.
 Data: <&#176;&#216;&#131; &#202;   &#176; &#132; &#202;   > B0 D8 83 1D CA 01 00 00 B0 12 84 1D CA 01 00 00 
{70} normal block at 0x000001CA1D83D4F0, 16 bytes long.
 Data: < &#234;&#209; &#246;           > 80 EA D1 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CA1D83D220, 16 bytes long.
 Data: <@&#233;&#209; &#246;           > 40 E9 D1 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CA1D83D9A0, 16 bytes long.
 Data: <&#248;W&#206; &#246;           > F8 57 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CA1D83DD10, 16 bytes long.
 Data: <&#216;W&#206; &#246;           > D8 57 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CA1D83DEA0, 16 bytes long.
 Data: <P &#206; &#246;           > 50 04 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CA1D83DB30, 16 bytes long.
 Data: <0 &#206; &#246;           > 30 04 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CA1D83D900, 16 bytes long.
 Data: <&#224; &#206; &#246;           > E0 02 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CA1D83D590, 16 bytes long.
 Data: <  &#206; &#246;           > 10 04 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CA1D83E030, 16 bytes long.
 Data: <p &#206; &#246;           > 70 04 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CA1D83DA90, 16 bytes long.
 Data: < &#192;&#204; &#246;           > 18 C0 CC 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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