Task 38613754

Name CDK2_A10_A01_r0_1-QUICO_ATM_OpenFF_CDK2-1-6-RND9975_1
Workunit 31566176
Created 17 Apr 2026, 1:11:20 UTC
Sent 17 Apr 2026, 1:11:28 UTC
Report deadline 22 Apr 2026, 1:11:28 UTC
Received 17 Apr 2026, 12:17:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 156955
Run time 7 hours 42 min 55 sec
CPU time 7 hours 25 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,244.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 793.32 MB
Peak swap size 8.62 GB
Peak disk usage 3.44 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
06:32:14 (21556): wrapper (7.9.26016): starting
06:32:14 (21556): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A01_0.pdb
QB_A10_A01_0.xml
QB_A10_A01.inpcrd
QB_A10_A01_input.yaml
QB_A10_A01.pdb
QB_A10_A01.prmtop
QB_A10_A01_sys.xml
run.bat
run.sh
06:32:16 (21556): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:32:16 (21556): 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 'D:\Boinc_data\slots\15\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 'D:\Boinc_data\slots\15\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
14:15:24 (21556): C:/Windows/system32/cmd.exe exited; CPU time 26719.468750
14:15:24 (21556): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 595457589 bytes.
Dumping objects ->
{3835307} normal block at 0x000002057A5A5E10, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835296} normal block at 0x000002057C2759B0, 32 bytes long.
 Data: <HOME=D:\Boinc_da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835285} normal block at 0x000002057C2755F0, 32 bytes long.
 Data: <TMP=D:\Boinc_dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 74 
{3835274} normal block at 0x000002057C275B30, 32 bytes long.
 Data: <TEMP=D:\Boinc_da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835263} normal block at 0x000002057C2762B0, 32 bytes long.
 Data: <TMPDIR=D:\Boinc_> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5F 
{3835232} normal block at 0x000002057A5A6AC0, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835221} normal block at 0x000002057C23F8E0, 102 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) : {3835218} normal block at 0x000002057A577910, 8 bytes long.
 Data: <  &#250;{    > 00 00 FA 7B 05 02 00 00 
{3834570} normal block at 0x000002057C23F6D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002057A577C80, 8 bytes long.
 Data: < &#213;ez    > 80 D5 65 7A 05 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002057A5818B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002057A5827F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002057A582A80, 16 bytes long.
 Data: <&#216;;Xz            > D8 3B 58 7A 05 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002057A582E40, 16 bytes long.
 Data: <&#176;;Xz            > B0 3B 58 7A 05 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002057A576AF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002057A583390, 16 bytes long.
 Data: < ;Xz            > 88 3B 58 7A 05 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002057A5829E0, 16 bytes long.
 Data: <`;Xz            > 60 3B 58 7A 05 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002057A582990, 16 bytes long.
 Data: <8;Xz            > 38 3B 58 7A 05 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002057A5835C0, 16 bytes long.
 Data: < ;Xz            > 10 3B 58 7A 05 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002057A57EB00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002057A5831B0, 16 bytes long.
 Data: < 'Xz            > 88 27 58 7A 05 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002057A576C70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002057A583340, 16 bytes long.
 Data: <`'Xz            > 60 27 58 7A 05 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002057A582AD0, 16 bytes long.
 Data: <8'Xz            > 38 27 58 7A 05 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002057A583110, 16 bytes long.
 Data: < 'Xz            > 10 27 58 7A 05 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002057A582940, 16 bytes long.
 Data: <&#232;&Xz            > E8 26 58 7A 05 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002057A5830C0, 16 bytes long.
 Data: <&#192;&Xz            > C0 26 58 7A 05 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002057A582C60, 16 bytes long.
 Data: < &Xz            > 98 26 58 7A 05 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002057A577090, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002057A5832A0, 16 bytes long.
 Data: <p&Xz            > 70 26 58 7A 05 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002057A582670, 320 bytes long.
 Data: <&#160;2Xz     pWz    > A0 32 58 7A 05 02 00 00 90 70 57 7A 05 02 00 00 
{274} normal block at 0x000002057A583160, 16 bytes long.
 Data: <&#240;:Xz            > F0 3A 58 7A 05 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002057A583430, 16 bytes long.
 Data: <&#200;:Xz            > C8 3A 58 7A 05 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002057A576730, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002057A5828F0, 16 bytes long.
 Data: <&#160;:Xz            > A0 3A 58 7A 05 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002057A577390, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002057A583840, 16 bytes long.
 Data: <&#232;9Xz            > E8 39 58 7A 05 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002057A582DF0, 16 bytes long.
 Data: <&#192;9Xz            > C0 39 58 7A 05 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002057A583250, 16 bytes long.
 Data: < 9Xz            > 98 39 58 7A 05 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002057A582A30, 16 bytes long.
 Data: <p9Xz            > 70 39 58 7A 05 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002057A582FD0, 16 bytes long.
 Data: <H9Xz            > 48 39 58 7A 05 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002057A5834D0, 16 bytes long.
 Data: < 9Xz            > 20 39 58 7A 05 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002057A583070, 16 bytes long.
 Data: < &#234;Wz            > 20 EA 57 7A 05 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002057A57EA20, 40 bytes long.
 Data: <p0Xz    &#192;jZz    > 70 30 58 7A 05 02 00 00 C0 6A 5A 7A 05 02 00 00 
{260} normal block at 0x000002057A583200, 16 bytes long.
 Data: < 9Xz            > 00 39 58 7A 05 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002057A5837F0, 16 bytes long.
 Data: <&#216;8Xz            > D8 38 58 7A 05 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002057A576B50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002057A582EE0, 16 bytes long.
 Data: <&#176;8Xz            > B0 38 58 7A 05 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002057A5838B0, 992 bytes long.
 Data: <&#224;.Xz    PkWz    > E0 2E 58 7A 05 02 00 00 50 6B 57 7A 05 02 00 00 
{92} normal block at 0x000002057A5774B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002057A577E60, 16 bytes long.
 Data: <@&#233;Wz            > 40 E9 57 7A 05 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002057A57E940, 40 bytes long.
 Data: <`~Wz    &#176;tWz    > 60 7E 57 7A 05 02 00 00 B0 74 57 7A 05 02 00 00 
{69} normal block at 0x000002057A578400, 16 bytes long.
 Data: < &#234;&#229;h&#246;           > 80 EA E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002057A5783B0, 16 bytes long.
 Data: <@&#233;&#229;h&#246;           > 40 E9 E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002057A577F50, 16 bytes long.
 Data: <&#248;W&#226;h&#246;           > F8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002057A578310, 16 bytes long.
 Data: <&#216;W&#226;h&#246;           > D8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002057A578270, 16 bytes long.
 Data: <P &#226;h&#246;           > 50 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002057A5781D0, 16 bytes long.
 Data: <0 &#226;h&#246;           > 30 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002057A577DC0, 16 bytes long.
 Data: <&#224; &#226;h&#246;           > E0 02 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002057A5776E0, 16 bytes long.
 Data: <  &#226;h&#246;           > 10 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002057A577F00, 16 bytes long.
 Data: <p &#226;h&#246;           > 70 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002057A5777D0, 16 bytes long.
 Data: < &#192;&#224;h&#246;           > 18 C0 E0 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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