Task 38607147

Name CDK2_A13_A04_r0_1-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND2007_0
Workunit 31560804
Created 14 Apr 2026, 8:40:03 UTC
Sent 14 Apr 2026, 8:50:30 UTC
Report deadline 19 Apr 2026, 8:50:30 UTC
Received 14 Apr 2026, 14:01:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613873
Run time 5 hours 10 min 56 sec
CPU time 5 hours 19 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,776.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 726.43 MB
Peak swap size 7.10 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:55:25 (17824): wrapper (7.9.26016): starting
10:55:25 (17824): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A04_0.pdb
QB_A13_A04_0.xml
QB_A13_A04.inpcrd
QB_A13_A04_input.yaml
QB_A13_A04.pdb
QB_A13_A04.prmtop
QB_A13_A04_sys.xml
run.bat
run.sh
10:55:26 (17824): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:55:26 (17824): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
16:00:46 (17824): C:/Windows/system32/cmd.exe exited; CPU time 19165.609375
16:00:46 (17824): 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: 240114863 bytes.
Dumping objects ->
{3835213} normal block at 0x00000263ECBB0D80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x00000263ECBB1480, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x00000263ECBB0BC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835180} normal block at 0x00000263ECBB1640, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x00000263ECBB0840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835138} normal block at 0x00000263ECC5F110, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835127} normal block at 0x00000263ECBE0450, 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) : {3835124} normal block at 0x00000263EB05B400, 8 bytes long.
 Data: <  &#156;&#236;c   > 00 00 9C EC 63 02 00 00 
{3834527} normal block at 0x00000263ECBE0FB0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x00000263EB05BA40, 8 bytes long.
 Data: <@&#248; &#235;c   > 40 F8 04 EB 63 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000263EB064A20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000263EB048C30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x00000263EB0669B0, 16 bytes long.
 Data: <&#200;s &#235;c           > C8 73 06 EB 63 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000263EB066960, 16 bytes long.
 Data: <&#160;s &#235;c           > A0 73 06 EB 63 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000263EB061B10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x00000263EB066910, 16 bytes long.
 Data: <xs &#235;c           > 78 73 06 EB 63 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000263EB065E20, 16 bytes long.
 Data: <Ps &#235;c           > 50 73 06 EB 63 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000263EB066A50, 16 bytes long.
 Data: <(s &#235;c           > 28 73 06 EB 63 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000263EB066190, 16 bytes long.
 Data: < s &#235;c           > 00 73 06 EB 63 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000263EB05FC80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x00000263EB0668C0, 16 bytes long.
 Data: <&#216;  &#235;c           > D8 0D 06 EB 63 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000263EB0616F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x00000263EB065D80, 16 bytes long.
 Data: <&#176;  &#235;c           > B0 0D 06 EB 63 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000263EB065DD0, 16 bytes long.
 Data: <   &#235;c           > 88 0D 06 EB 63 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000263EB0665F0, 16 bytes long.
 Data: <`  &#235;c           > 60 0D 06 EB 63 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000263EB0665A0, 16 bytes long.
 Data: <8  &#235;c           > 38 0D 06 EB 63 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000263EB066140, 16 bytes long.
 Data: <   &#235;c           > 10 0D 06 EB 63 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000263EB0660F0, 16 bytes long.
 Data: <&#232;  &#235;c           > E8 0C 06 EB 63 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000263EB061810, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x00000263EB066000, 16 bytes long.
 Data: <&#192;  &#235;c           > C0 0C 06 EB 63 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000263EB060CC0, 320 bytes long.
 Data: < ` &#235;c      &#235;c   > 00 60 06 EB 63 02 00 00 10 18 06 EB 63 02 00 00 
{268} normal block at 0x00000263EB0664B0, 16 bytes long.
 Data: <&#224;r &#235;c           > E0 72 06 EB 63 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000263EB065EC0, 16 bytes long.
 Data: <&#184;r &#235;c           > B8 72 06 EB 63 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000263EB0614B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x00000263EB065D30, 16 bytes long.
 Data: < r &#235;c           > 90 72 06 EB 63 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000263EB061150, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x00000263EB066BE0, 16 bytes long.
 Data: <&#216;q &#235;c           > D8 71 06 EB 63 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000263EB066820, 16 bytes long.
 Data: <&#176;q &#235;c           > B0 71 06 EB 63 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000263EB066050, 16 bytes long.
 Data: < q &#235;c           > 88 71 06 EB 63 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000263EB0667D0, 16 bytes long.
 Data: <`q &#235;c           > 60 71 06 EB 63 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000263EB066780, 16 bytes long.
 Data: <8q &#235;c           > 38 71 06 EB 63 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000263EB065CE0, 16 bytes long.
 Data: < q &#235;c           > 10 71 06 EB 63 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000263EB0666E0, 16 bytes long.
 Data: <&#224;  &#235;c           > E0 00 06 EB 63 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000263EB0600E0, 40 bytes long.
 Data: <&#224;f &#235;c    &#241;&#197;&#236;c   > E0 66 06 EB 63 02 00 00 10 F1 C5 EC 63 02 00 00 
{254} normal block at 0x00000263EB066320, 16 bytes long.
 Data: <&#240;p &#235;c           > F0 70 06 EB 63 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000263EB0661E0, 16 bytes long.
 Data: <&#200;p &#235;c           > C8 70 06 EB 63 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000263EB0619F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x00000263EB066690, 16 bytes long.
 Data: <&#160;p &#235;c           > A0 70 06 EB 63 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000263EB0670A0, 992 bytes long.
 Data: < f &#235;c   &#240;  &#235;c   > 90 66 06 EB 63 02 00 00 F0 19 06 EB 63 02 00 00 
{86} normal block at 0x00000263EB061630, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x00000263EB05B360, 16 bytes long.
 Data: <&#192;  &#235;c           > C0 01 06 EB 63 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000263EB0601C0, 40 bytes long.
 Data: <`&#179; &#235;c   0  &#235;c   > 60 B3 05 EB 63 02 00 00 30 16 06 EB 63 02 00 00 
{63} normal block at 0x00000263EB05B2C0, 16 bytes long.
 Data: < &#234;&#150;H&#246;           > 80 EA 96 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000263EB05B900, 16 bytes long.
 Data: <@&#233;&#150;H&#246;           > 40 E9 96 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000263EB05AF50, 16 bytes long.
 Data: <&#248;W&#147;H&#246;           > F8 57 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000263EB05B310, 16 bytes long.
 Data: <&#216;W&#147;H&#246;           > D8 57 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000263EB05B8B0, 16 bytes long.
 Data: <P &#147;H&#246;           > 50 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000263EB05B1D0, 16 bytes long.
 Data: <0 &#147;H&#246;           > 30 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000263EB05B810, 16 bytes long.
 Data: <&#224; &#147;H&#246;           > E0 02 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000263EB05B040, 16 bytes long.
 Data: <  &#147;H&#246;           > 10 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000263EB05AF00, 16 bytes long.
 Data: <p &#147;H&#246;           > 70 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000263EB05B770, 16 bytes long.
 Data: < &#192;&#145;H&#246;           > 18 C0 91 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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