Task 38642202

Name cdk8_A07_A08_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-5-6-RND2946_1
Workunit 31586788
Created 5 May 2026, 15:18:10 UTC
Sent 5 May 2026, 15:18:16 UTC
Report deadline 10 May 2026, 15:18:16 UTC
Received 8 May 2026, 8:32:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649791
Run time 6 hours 45 min 42 sec
CPU time 6 hours 45 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,949.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1,002.48 MB
Peak swap size 25.50 GB
Peak disk usage 3.36 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:19:08 (10596): wrapper (7.9.26016): starting
17:19:08 (10596): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A08_0.pdb
QB_A07_A08_0.xml
QB_A07_A08.inpcrd
QB_A07_A08_input.yaml
QB_A07_A08.pdb
QB_A07_A08.prmtop
QB_A07_A08_sys.xml
run.bat
run.sh
17:19:10 (10596): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:19:10 (10596): 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
23:34:12 (10596): C:/Windows/system32/cmd.exe exited; CPU time 24342.765625
23:34:12 (10596): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 338359383 bytes.
Dumping objects ->
{3835225} normal block at 0x000002BFD3F74EA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000002BFD3F74730, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000002BFD3F749D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x000002BFD3F74D50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000002BFD20AEF00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x000002BFD3EDA230, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000002BFD3FC6DA0, 140 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) : {3835136} normal block at 0x000002BFD20A81B0, 8 bytes long.
 Data: <   &#210;&#191;   > 00 00 08 D2 BF 02 00 00 
{3834534} normal block at 0x000002BFD3FC6580, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000002BFD20A7760, 8 bytes long.
 Data: <&#240;G&#252;&#211;&#191;   > F0 47 FC D3 BF 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002BFD20AF2D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002BFD20A6E60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002BFD20B0F90, 16 bytes long.
 Data: <&#248;  &#210;&#191;           > F8 1B 0B D2 BF 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002BFD20B0A90, 16 bytes long.
 Data: <&#208;  &#210;&#191;           > D0 1B 0B D2 BF 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002BFD20AAEA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002BFD20B0540, 16 bytes long.
 Data: <&#168;  &#210;&#191;           > A8 1B 0B D2 BF 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002BFD20B1170, 16 bytes long.
 Data: <   &#210;&#191;           > 80 1B 0B D2 BF 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002BFD20B04A0, 16 bytes long.
 Data: <X  &#210;&#191;           > 58 1B 0B D2 BF 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002BFD20B0D60, 16 bytes long.
 Data: <0  &#210;&#191;           > 30 1B 0B D2 BF 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002BFD20AF0C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002BFD20B1120, 16 bytes long.
 Data: <x&#168; &#210;&#191;           > 78 A8 0A D2 BF 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BFD20AB3E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002BFD20B0EF0, 16 bytes long.
 Data: <P&#168; &#210;&#191;           > 50 A8 0A D2 BF 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002BFD20B0CC0, 16 bytes long.
 Data: <(&#168; &#210;&#191;           > 28 A8 0A D2 BF 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002BFD20B0EA0, 16 bytes long.
 Data: < &#168; &#210;&#191;           > 00 A8 0A D2 BF 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002BFD20B07C0, 16 bytes long.
 Data: <&#216;&#167; &#210;&#191;           > D8 A7 0A D2 BF 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002BFD20B0770, 16 bytes long.
 Data: <&#176;&#167; &#210;&#191;           > B0 A7 0A D2 BF 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002BFD20B0C20, 16 bytes long.
 Data: < &#167; &#210;&#191;           > 88 A7 0A D2 BF 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002BFD20AB140, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000002BFD20B0AE0, 16 bytes long.
 Data: <`&#167; &#210;&#191;           > 60 A7 0A D2 BF 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002BFD20AA760, 320 bytes long.
 Data: <&#224;  &#210;&#191;   @&#177; &#210;&#191;   > E0 0A 0B D2 BF 02 00 00 40 B1 0A D2 BF 02 00 00 
{270} normal block at 0x000002BFD20B0630, 16 bytes long.
 Data: <   &#210;&#191;           > 10 1B 0B D2 BF 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002BFD20B12B0, 16 bytes long.
 Data: <&#232;  &#210;&#191;           > E8 1A 0B D2 BF 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002BFD20AB5C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002BFD20B0720, 16 bytes long.
 Data: <&#192;  &#210;&#191;           > C0 1A 0B D2 BF 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002BFD20AB260, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002BFD20B0450, 16 bytes long.
 Data: <   &#210;&#191;           > 08 1A 0B D2 BF 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002BFD20B0C70, 16 bytes long.
 Data: <&#224;  &#210;&#191;           > E0 19 0B D2 BF 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002BFD20B09F0, 16 bytes long.
 Data: <&#184;  &#210;&#191;           > B8 19 0B D2 BF 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002BFD20B0D10, 16 bytes long.
 Data: <   &#210;&#191;           > 90 19 0B D2 BF 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002BFD20B0BD0, 16 bytes long.
 Data: <h  &#210;&#191;           > 68 19 0B D2 BF 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002BFD20B0E00, 16 bytes long.
 Data: <@  &#210;&#191;           > 40 19 0B D2 BF 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002BFD20B1080, 16 bytes long.
 Data: < &#235; &#210;&#191;           > 10 EB 0A D2 BF 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002BFD20AEB10, 40 bytes long.
 Data: <   &#210;&#191;   0&#162;&#237;&#211;&#191;   > 80 10 0B D2 BF 02 00 00 30 A2 ED D3 BF 02 00 00 
{256} normal block at 0x000002BFD20B0900, 16 bytes long.
 Data: <   &#210;&#191;           > 20 19 0B D2 BF 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002BFD20B08B0, 16 bytes long.
 Data: <&#248;  &#210;&#191;           > F8 18 0B D2 BF 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002BFD20AB620, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002BFD20B0A40, 16 bytes long.
 Data: <&#208;  &#210;&#191;           > D0 18 0B D2 BF 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002BFD20B18D0, 992 bytes long.
 Data: <@  &#210;&#191;    &#182; &#210;&#191;   > 40 0A 0B D2 BF 02 00 00 20 B6 0A D2 BF 02 00 00 
{88} normal block at 0x000002BFD20AB080, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002BFD20A7D00, 16 bytes long.
 Data: <&#224;&#239; &#210;&#191;           > E0 EF 0A D2 BF 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002BFD20AEFE0, 40 bytes long.
 Data: < } &#210;&#191;    &#176; &#210;&#191;   > 00 7D 0A D2 BF 02 00 00 80 B0 0A D2 BF 02 00 00 
{65} normal block at 0x000002BFD20A7C10, 16 bytes long.
 Data: < &#234;k8&#246;           > 80 EA 6B 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002BFD20A7F80, 16 bytes long.
 Data: <@&#233;k8&#246;           > 40 E9 6B 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002BFD20A82F0, 16 bytes long.
 Data: <&#248;Wh8&#246;           > F8 57 68 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002BFD20A8570, 16 bytes long.
 Data: <&#216;Wh8&#246;           > D8 57 68 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002BFD20A82A0, 16 bytes long.
 Data: <P h8&#246;           > 50 04 68 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002BFD20A7BC0, 16 bytes long.
 Data: <0 h8&#246;           > 30 04 68 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002BFD20A7EE0, 16 bytes long.
 Data: <&#224; h8&#246;           > E0 02 68 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002BFD20A8660, 16 bytes long.
 Data: <  h8&#246;           > 10 04 68 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002BFD20A7DF0, 16 bytes long.
 Data: <p h8&#246;           > 70 04 68 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002BFD20A8160, 16 bytes long.
 Data: < &#192;f8&#246;           > 18 C0 66 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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