Task 38612017

Name CDK2_A06_A11_r0_3-QUICO_ATM_OpenFF_CDK2-5-6-RND0817_0
Workunit 31564669
Created 16 Apr 2026, 2:03:56 UTC
Sent 16 Apr 2026, 2:04:06 UTC
Report deadline 21 Apr 2026, 2:04:06 UTC
Received 16 Apr 2026, 21:26:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605006
Run time 5 hours 0 min 6 sec
CPU time 4 hours 23 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 810.46 MB
Peak swap size 13.31 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:26:51 (10848): wrapper (7.9.26016): starting
18:26:51 (10848): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A11_0.pdb
QB_A06_A11_0.xml
QB_A06_A11.inpcrd
QB_A06_A11_input.yaml
QB_A06_A11.pdb
QB_A06_A11.prmtop
QB_A06_A11_sys.xml
run.bat
run.sh
18:26:53 (10848): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:26:53 (10848): 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:\BOINC\005\slots\3\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:\BOINC\005\slots\3\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
23:26:03 (10848): C:/Windows/system32/cmd.exe exited; CPU time 15815.046875
23:26:03 (10848): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 543691975 bytes.
Dumping objects ->
{3835246} normal block at 0x0000013F6D6D62E0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835235} normal block at 0x0000013F6F50FF10, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835224} normal block at 0x0000013F6F50EE90, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835213} normal block at 0x0000013F6F510390, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835202} normal block at 0x0000013F6F50F550, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835171} normal block at 0x0000013F6D6D6270, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835160} normal block at 0x0000013F6D71EB30, 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) : {3835157} normal block at 0x0000013F6D6CD900, 8 bytes long.
 Data: <  &#201;m?   > 00 00 C9 6D 3F 01 00 00 
{3834543} normal block at 0x0000013F6D71E0A0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x0000013F6D6CDA40, 8 bytes long.
 Data: < &#213;km?   > 00 D5 6B 6D 3F 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x0000013F6D6C0B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000013F6D6C1E60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x0000013F6D6D54F0, 16 bytes long.
 Data: < ^mm?           > 18 5E 6D 6D 3F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013F6D6D5360, 16 bytes long.
 Data: <&#240;]mm?           > F0 5D 6D 6D 3F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013F6D6D06F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x0000013F6D6D49B0, 16 bytes long.
 Data: <&#200;]mm?           > C8 5D 6D 6D 3F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013F6D6D4C30, 16 bytes long.
 Data: <&#160;]mm?           > A0 5D 6D 6D 3F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013F6D6D52C0, 16 bytes long.
 Data: <x]mm?           > 78 5D 6D 6D 3F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013F6D6D4870, 16 bytes long.
 Data: <P]mm?           > 50 5D 6D 6D 3F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000013F6D6D63C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x0000013F6D6D5090, 16 bytes long.
 Data: <8 lm?           > 38 05 6C 6D 3F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013F6D6D0F30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x0000013F6D6D47D0, 16 bytes long.
 Data: <  lm?           > 10 05 6C 6D 3F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013F6D6D4FF0, 16 bytes long.
 Data: <&#232; lm?           > E8 04 6C 6D 3F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000013F6D6D4E60, 16 bytes long.
 Data: <&#192; lm?           > C0 04 6C 6D 3F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013F6D6D5630, 16 bytes long.
 Data: <  lm?           > 98 04 6C 6D 3F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000013F6D6D4E10, 16 bytes long.
 Data: <p lm?           > 70 04 6C 6D 3F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013F6D6D50E0, 16 bytes long.
 Data: <H lm?           > 48 04 6C 6D 3F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013F6D6D04B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x0000013F6D6D4FA0, 16 bytes long.
 Data: <  lm?           > 20 04 6C 6D 3F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013F6D6C0420, 320 bytes long.
 Data: <&#160;Omm?   &#176; mm?   > A0 4F 6D 6D 3F 01 00 00 B0 04 6D 6D 3F 01 00 00 
{266} normal block at 0x0000013F6D6D4AA0, 16 bytes long.
 Data: <0]mm?           > 30 5D 6D 6D 3F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000013F6D6D4820, 16 bytes long.
 Data: < ]mm?           > 08 5D 6D 6D 3F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013F6D6D1050, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x0000013F6D6D5590, 16 bytes long.
 Data: <&#224;\mm?           > E0 5C 6D 6D 3F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000013F6D6D0690, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x0000013F6D6D4BE0, 16 bytes long.
 Data: <(\mm?           > 28 5C 6D 6D 3F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000013F6D6D5680, 16 bytes long.
 Data: < \mm?           > 00 5C 6D 6D 3F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000013F6D6D4D20, 16 bytes long.
 Data: <&#216;[mm?           > D8 5B 6D 6D 3F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000013F6D6D4D70, 16 bytes long.
 Data: <&#176;[mm?           > B0 5B 6D 6D 3F 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000013F6D6D53B0, 16 bytes long.
 Data: < [mm?           > 88 5B 6D 6D 3F 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000013F6D6D4730, 16 bytes long.
 Data: <`[mm?           > 60 5B 6D 6D 3F 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000013F6D6D4F50, 16 bytes long.
 Data: < &#226;km?           > 80 E2 6B 6D 3F 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000013F6D6BE280, 40 bytes long.
 Data: <POmm?   pbmm?   > 50 4F 6D 6D 3F 01 00 00 70 62 6D 6D 3F 01 00 00 
{252} normal block at 0x0000013F6D6D5310, 16 bytes long.
 Data: <@[mm?           > 40 5B 6D 6D 3F 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000013F6D6D4780, 16 bytes long.
 Data: < [mm?           > 18 5B 6D 6D 3F 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000013F6D6D0570, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x0000013F6D6D5180, 16 bytes long.
 Data: <&#240;Zmm?           > F0 5A 6D 6D 3F 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x0000013F6D6D5AF0, 992 bytes long.
 Data: < Qmm?   p mm?   > 80 51 6D 6D 3F 01 00 00 70 05 6D 6D 3F 01 00 00 
{84} normal block at 0x0000013F6D6D0FF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x0000013F6D6CD130, 16 bytes long.
 Data: <0&#218;km?           > 30 DA 6B 6D 3F 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000013F6D6BDA30, 40 bytes long.
 Data: <0&#209;lm?   &#240; mm?   > 30 D1 6C 6D 3F 01 00 00 F0 0F 6D 6D 3F 01 00 00 
{61} normal block at 0x0000013F6D6CDAE0, 16 bytes long.
 Data: < &#234; R&#247;           > 80 EA 03 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000013F6D6CD8B0, 16 bytes long.
 Data: <@&#233; R&#247;           > 40 E9 03 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000013F6D6CD9F0, 16 bytes long.
 Data: <&#248;W R&#247;           > F8 57 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000013F6D6CD090, 16 bytes long.
 Data: <&#216;W R&#247;           > D8 57 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000013F6D6CD310, 16 bytes long.
 Data: <P  R&#247;           > 50 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000013F6D6CD4A0, 16 bytes long.
 Data: <0  R&#247;           > 30 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000013F6D6CD7C0, 16 bytes long.
 Data: <&#224;  R&#247;           > E0 02 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000013F6D6CD6D0, 16 bytes long.
 Data: <   R&#247;           > 10 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000013F6D6CDD10, 16 bytes long.
 Data: <p  R&#247;           > 70 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x0000013F6D6CD1D0, 16 bytes long.
 Data: < &#192;&#254;Q&#247;           > 18 C0 FE 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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