Task 38622296

Name CDK2_A06_A11_r0_2-QUICO_ATM_OpenFF_CDK2-2-6-RND8050_0
Workunit 31573085
Created 20 Apr 2026, 16:15:51 UTC
Sent 20 Apr 2026, 16:15:53 UTC
Report deadline 25 Apr 2026, 16:15:53 UTC
Received 21 Apr 2026, 4:31:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648094
Run time 8 hours 28 min 25 sec
CPU time 7 hours 41 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 760.66 MB
Peak swap size 13.09 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:41:12 (4036): wrapper (7.9.26016): starting
14:41:12 (4036): 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
14:41:13 (4036): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:41:13 (4036): 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
23:08:57 (4036): C:/Windows/system32/cmd.exe exited; CPU time 27663.703125
23:08:57 (4036): 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: 357808347 bytes.
Dumping objects ->
{3835567} normal block at 0x000001A6EC112C20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x000001A6EC112910, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x000001A6EC112B40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x000001A6EC112AD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x000001A6EC113010, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x000001A6EDDC9E00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x000001A6EDD72AE0, 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) : {3835478} normal block at 0x000001A6EC10D670, 8 bytes long.
 Data: <  Z&#236;&#166;   > 00 00 5A EC A6 01 00 00 
{3834701} normal block at 0x000001A6EDD71F00, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001A6EC10D710, 8 bytes long.
 Data: < &#213; &#236;&#166;   > 20 D5 0F EC A6 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001A6EC101DE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A6EC0FEA30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001A6EC1144C0, 16 bytes long.
 Data: <&#248;L &#236;&#166;           > F8 4C 11 EC A6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A6EC114010, 16 bytes long.
 Data: <&#208;L &#236;&#166;           > D0 4C 11 EC A6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A6EC110580, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001A6EC113FC0, 16 bytes long.
 Data: <&#168;L &#236;&#166;           > A8 4C 11 EC A6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A6EC113A20, 16 bytes long.
 Data: < L &#236;&#166;           > 80 4C 11 EC A6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A6EC1136B0, 16 bytes long.
 Data: <XL &#236;&#166;           > 58 4C 11 EC A6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A6EC114060, 16 bytes long.
 Data: <0L &#236;&#166;           > 30 4C 11 EC A6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A6EC0FDA50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001A6EC113B60, 16 bytes long.
 Data: <&#168;  &#236;&#166;           > A8 0A 10 EC A6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A6EC110F40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001A6EC114100, 16 bytes long.
 Data: <   &#236;&#166;           > 80 0A 10 EC A6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A6EC113C00, 16 bytes long.
 Data: <X  &#236;&#166;           > 58 0A 10 EC A6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A6EC113A70, 16 bytes long.
 Data: <0  &#236;&#166;           > 30 0A 10 EC A6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A6EC113ED0, 16 bytes long.
 Data: <   &#236;&#166;           > 08 0A 10 EC A6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A6EC1137A0, 16 bytes long.
 Data: <&#224;	 &#236;&#166;           > E0 09 10 EC A6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A6EC113700, 16 bytes long.
 Data: <&#184;	 &#236;&#166;           > B8 09 10 EC A6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A6EC1108E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001A6EC1143D0, 16 bytes long.
 Data: < 	 &#236;&#166;           > 90 09 10 EC A6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A6EC100990, 320 bytes long.
 Data: <&#208;C &#236;&#166;   &#224;  &#236;&#166;   > D0 43 11 EC A6 01 00 00 E0 08 11 EC A6 01 00 00 
{272} normal block at 0x000001A6EC113660, 16 bytes long.
 Data: < L &#236;&#166;           > 10 4C 11 EC A6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A6EC113610, 16 bytes long.
 Data: <&#232;K &#236;&#166;           > E8 4B 11 EC A6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A6EC110BE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001A6EC114380, 16 bytes long.
 Data: <&#192;K &#236;&#166;           > C0 4B 11 EC A6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A6EC110700, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001A6EC113CF0, 16 bytes long.
 Data: < K &#236;&#166;           > 08 4B 11 EC A6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A6EC113CA0, 16 bytes long.
 Data: <&#224;J &#236;&#166;           > E0 4A 11 EC A6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A6EC113F70, 16 bytes long.
 Data: <&#184;J &#236;&#166;           > B8 4A 11 EC A6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A6EC113E30, 16 bytes long.
 Data: < J &#236;&#166;           > 90 4A 11 EC A6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A6EC113BB0, 16 bytes long.
 Data: <hJ &#236;&#166;           > 68 4A 11 EC A6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A6EC114330, 16 bytes long.
 Data: <@J &#236;&#166;           > 40 4A 11 EC A6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A6EC113C50, 16 bytes long.
 Data: < &#196; &#236;&#166;           > 20 C4 0F EC A6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A6EC0FC420, 40 bytes long.
 Data: <P< &#236;&#166;    &#158;&#220;&#237;&#166;   > 50 3C 11 EC A6 01 00 00 00 9E DC ED A6 01 00 00 
{258} normal block at 0x000001A6EC114510, 16 bytes long.
 Data: < J &#236;&#166;           > 20 4A 11 EC A6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A6EC113D90, 16 bytes long.
 Data: <&#248;I &#236;&#166;           > F8 49 11 EC A6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A6EC110EE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001A6EC1139D0, 16 bytes long.
 Data: <&#208;I &#236;&#166;           > D0 49 11 EC A6 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001A6EC1149D0, 992 bytes long.
 Data: <&#208;9 &#236;&#166;   &#224;  &#236;&#166;   > D0 39 11 EC A6 01 00 00 E0 0E 11 EC A6 01 00 00 
{90} normal block at 0x000001A6EC110B80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001A6EC10D3A0, 16 bytes long.
 Data: <&#160;&#174; &#236;&#166;           > A0 AE 0F EC A6 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001A6EC0FAEA0, 40 bytes long.
 Data: <&#160;&#211; &#236;&#166;      &#236;&#166;   > A0 D3 10 EC A6 01 00 00 80 0B 11 EC A6 01 00 00 
{67} normal block at 0x000001A6EC10D580, 16 bytes long.
 Data: < &#234;\ &#246;           > 80 EA 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A6EC10CDB0, 16 bytes long.
 Data: <@&#233;\ &#246;           > 40 E9 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A6EC10D6C0, 16 bytes long.
 Data: <&#248;WY &#246;           > F8 57 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A6EC10CEA0, 16 bytes long.
 Data: <&#216;WY &#246;           > D8 57 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A6EC10D800, 16 bytes long.
 Data: <P Y &#246;           > 50 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A6EC10D850, 16 bytes long.
 Data: <0 Y &#246;           > 30 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A6EC10D030, 16 bytes long.
 Data: <&#224; Y &#246;           > E0 02 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A6EC10CD10, 16 bytes long.
 Data: <  Y &#246;           > 10 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A6EC10D9E0, 16 bytes long.
 Data: <p Y &#246;           > 70 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A6EC10CCC0, 16 bytes long.
 Data: < &#192;W &#246;           > 18 C0 57 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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