Task 38611987

Name CDK2_A10_A02_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-4-6-RND9998_0
Workunit 31564644
Created 16 Apr 2026, 1:41:45 UTC
Sent 16 Apr 2026, 1:41:56 UTC
Report deadline 21 Apr 2026, 1:41:56 UTC
Received 16 Apr 2026, 18:04:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652066
Run time 5 hours 1 min 13 sec
CPU time 5 hours 1 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,257.99 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 805.42 MB
Peak swap size 13.16 GB
Peak disk usage 3.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:09:57 (4144): wrapper (7.9.26016): starting
15:09:57 (4144): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A02_0.pdb
QB_A10_A02_0.xml
QB_A10_A02.inpcrd
QB_A10_A02_input.yaml
QB_A10_A02.pdb
QB_A10_A02.prmtop
QB_A10_A02_sys.xml
run.bat
run.sh
15:09:59 (4144): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:09:59 (4144): 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\32\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\32\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
20:03:36 (4144): C:/Windows/system32/cmd.exe exited; CPU time 18073.843750
20:03:36 (4144): called boinc_finish(0)
0 bytes in 0 Free Blocks.
526 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: 307653069 bytes.
Dumping objects ->
{3835237} normal block at 0x000001F82DCDB2C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x000001F82DCDBDB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x000001F82DCDB3A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835204} normal block at 0x000001F82DCDB800, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x000001F82BED3C60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835162} normal block at 0x000001F82DD280B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x000001F82BF2C320, 135 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) : {3835148} normal block at 0x000001F82BECD080, 8 bytes long.
 Data: <  W,&#248;   > 00 00 57 2C F8 01 00 00 
{3834549} normal block at 0x000001F82BF2C660, 135 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 0x000001F82BECDCB0, 8 bytes long.
 Data: <P&#215;&#235;+&#248;   > 50 D7 EB 2B F8 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F82BEC1180, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F82BEC1F90, 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 0x000001F82BED5450, 16 bytes long.
 Data: <(Y&#237;+&#248;           > 28 59 ED 2B F8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F82BED5400, 16 bytes long.
 Data: < Y&#237;+&#248;           > 00 59 ED 2B F8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F82BED1240, 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 0x000001F82BED4F50, 16 bytes long.
 Data: <&#216;X&#237;+&#248;           > D8 58 ED 2B F8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F82BED52C0, 16 bytes long.
 Data: <&#176;X&#237;+&#248;           > B0 58 ED 2B F8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F82BED54F0, 16 bytes long.
 Data: < X&#237;+&#248;           > 88 58 ED 2B F8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F82BED4BE0, 16 bytes long.
 Data: <`X&#237;+&#248;           > 60 58 ED 2B F8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F82BED3AA0, 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 0x000001F82BED4F00, 16 bytes long.
 Data: <  &#236;+&#248;           > 88 07 EC 2B F8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F82BED1120, 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 0x000001F82BED53B0, 16 bytes long.
 Data: <` &#236;+&#248;           > 60 07 EC 2B F8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F82BED4EB0, 16 bytes long.
 Data: <8 &#236;+&#248;           > 38 07 EC 2B F8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F82BED5270, 16 bytes long.
 Data: <  &#236;+&#248;           > 10 07 EC 2B F8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F82BED4CD0, 16 bytes long.
 Data: <&#232; &#236;+&#248;           > E8 06 EC 2B F8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F82BED4D70, 16 bytes long.
 Data: <&#192; &#236;+&#248;           > C0 06 EC 2B F8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F82BED4730, 16 bytes long.
 Data: <  &#236;+&#248;           > 98 06 EC 2B F8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F82BED1060, 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 0x000001F82BED4D20, 16 bytes long.
 Data: <p &#236;+&#248;           > 70 06 EC 2B F8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F82BEC0670, 320 bytes long.
 Data: < M&#237;+&#248;   ` &#237;+&#248;   > 20 4D ED 2B F8 01 00 00 60 10 ED 2B F8 01 00 00 
{274} normal block at 0x000001F82BED5180, 16 bytes long.
 Data: <@X&#237;+&#248;           > 40 58 ED 2B F8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F82BED51D0, 16 bytes long.
 Data: < X&#237;+&#248;           > 18 58 ED 2B F8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F82BED1540, 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 0x000001F82BED46E0, 16 bytes long.
 Data: <&#240;W&#237;+&#248;           > F0 57 ED 2B F8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F82BED0D60, 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 0x000001F82BED4AF0, 16 bytes long.
 Data: <8W&#237;+&#248;           > 38 57 ED 2B F8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F82BED5220, 16 bytes long.
 Data: < W&#237;+&#248;           > 10 57 ED 2B F8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F82BED4C80, 16 bytes long.
 Data: <&#232;V&#237;+&#248;           > E8 56 ED 2B F8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F82BED4AA0, 16 bytes long.
 Data: <&#192;V&#237;+&#248;           > C0 56 ED 2B F8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F82BED4B40, 16 bytes long.
 Data: < V&#237;+&#248;           > 98 56 ED 2B F8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F82BED4DC0, 16 bytes long.
 Data: <pV&#237;+&#248;           > 70 56 ED 2B F8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F82BED4E10, 16 bytes long.
 Data: <@=&#237;+&#248;           > 40 3D ED 2B F8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F82BED3D40, 40 bytes long.
 Data: < N&#237;+&#248;   &#176; &#210;-&#248;   > 10 4E ED 2B F8 01 00 00 B0 80 D2 2D F8 01 00 00 
{260} normal block at 0x000001F82BED4A50, 16 bytes long.
 Data: <PV&#237;+&#248;           > 50 56 ED 2B F8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F82BED47D0, 16 bytes long.
 Data: <(V&#237;+&#248;           > 28 56 ED 2B F8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F82BED11E0, 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 0x000001F82BED5310, 16 bytes long.
 Data: < V&#237;+&#248;           > 00 56 ED 2B F8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F82BED5600, 992 bytes long.
 Data: < S&#237;+&#248;   &#224; &#237;+&#248;   > 10 53 ED 2B F8 01 00 00 E0 11 ED 2B F8 01 00 00 
{92} normal block at 0x000001F82BED0F40, 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 0x000001F82BECDD00, 16 bytes long.
 Data: <P@&#237;+&#248;           > 50 40 ED 2B F8 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001F82BED4050, 40 bytes long.
 Data: < &#221;&#236;+&#248;   @ &#237;+&#248;   > 00 DD EC 2B F8 01 00 00 40 0F ED 2B F8 01 00 00 
{69} normal block at 0x000001F82BECD800, 16 bytes long.
 Data: < &#234;v&#130;&#246;           > 80 EA 76 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F82BECDDA0, 16 bytes long.
 Data: <@&#233;v&#130;&#246;           > 40 E9 76 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F82BECDE90, 16 bytes long.
 Data: <&#248;Ws&#130;&#246;           > F8 57 73 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F82BECDAD0, 16 bytes long.
 Data: <&#216;Ws&#130;&#246;           > D8 57 73 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F82BECDC60, 16 bytes long.
 Data: <P s&#130;&#246;           > 50 04 73 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F82BECDDF0, 16 bytes long.
 Data: <0 s&#130;&#246;           > 30 04 73 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F82BECD8A0, 16 bytes long.
 Data: <&#224; s&#130;&#246;           > E0 02 73 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F82BECD760, 16 bytes long.
 Data: <  s&#130;&#246;           > 10 04 73 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F82BECD850, 16 bytes long.
 Data: <p s&#130;&#246;           > 70 04 73 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F82BECD210, 16 bytes long.
 Data: < &#192;q&#130;&#246;           > 18 C0 71 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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