Task 38607115

Name CDK2_A09_A01_r0_4-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND9787_0
Workunit 31560777
Created 14 Apr 2026, 8:38:12 UTC
Sent 14 Apr 2026, 8:49:01 UTC
Report deadline 19 Apr 2026, 8:49:01 UTC
Received 14 Apr 2026, 19:30:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 541853
Run time 6 hours 25 min 15 sec
CPU time 6 hours 19 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,934.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 650.40 MB
Peak swap size 4.01 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:05:45 (27196): wrapper (7.9.26016): starting
15:05:45 (27196): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A01_0.pdb
QB_A09_A01_0.xml
QB_A09_A01.inpcrd
QB_A09_A01_input.yaml
QB_A09_A01.pdb
QB_A09_A01.prmtop
QB_A09_A01_sys.xml
run.bat
run.sh
15:05:47 (27196): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:05:47 (27196): 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:\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 'D:\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
21:29:39 (27196): C:/Windows/system32/cmd.exe exited; CPU time 22753.015625
21:29:39 (27196): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 519642055 bytes.
Dumping objects ->
{3835489} normal block at 0x0000018B2A151560, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x0000018B2A1508B0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835467} normal block at 0x0000018B2A150BC0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835456} normal block at 0x0000018B2A151100, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x0000018B2A150840, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835414} normal block at 0x0000018B287B92C0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835401} normal block at 0x0000018B28794E70, 8 bytes long.
 Data: <  6*&#139;   > 00 00 36 2A 8B 01 00 00 
{3833967} normal block at 0x0000018B28794A10, 8 bytes long.
 Data: <p&#199;w(&#139;   > 70 C7 77 28 8B 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000018B2878EE90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000018B2877BF00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000018B28795500, 16 bytes long.
 Data: <h[y(&#139;           > 68 5B 79 28 8B 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000018B28794F10, 16 bytes long.
 Data: <@[y(&#139;           > 40 5B 79 28 8B 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000018B2878D000, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000018B28795690, 16 bytes long.
 Data: < [y(&#139;           > 18 5B 79 28 8B 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018B28794E20, 16 bytes long.
 Data: <&#240;Zy(&#139;           > F0 5A 79 28 8B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018B28794D80, 16 bytes long.
 Data: <&#200;Zy(&#139;           > C8 5A 79 28 8B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018B28794CE0, 16 bytes long.
 Data: <&#160;Zy(&#139;           > A0 5A 79 28 8B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018B2878D910, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000018B28794EC0, 16 bytes long.
 Data: <&#200;&#207;w(&#139;           > C8 CF 77 28 8B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018B2878D360, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000018B28795190, 16 bytes long.
 Data: <&#160;&#207;w(&#139;           > A0 CF 77 28 8B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018B287948D0, 16 bytes long.
 Data: <x&#207;w(&#139;           > 78 CF 77 28 8B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018B287955A0, 16 bytes long.
 Data: <P&#207;w(&#139;           > 50 CF 77 28 8B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018B28794C90, 16 bytes long.
 Data: <(&#207;w(&#139;           > 28 CF 77 28 8B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018B28794BF0, 16 bytes long.
 Data: < &#207;w(&#139;           > 00 CF 77 28 8B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018B28794880, 16 bytes long.
 Data: <&#216;&#206;w(&#139;           > D8 CE 77 28 8B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018B2878CD00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000018B28794BA0, 16 bytes long.
 Data: <&#176;&#206;w(&#139;           > B0 CE 77 28 8B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018B2877CEB0, 320 bytes long.
 Data: <&#160;Ky(&#139;    &#205;x(&#139;   > A0 4B 79 28 8B 01 00 00 00 CD 78 28 8B 01 00 00 
{279} normal block at 0x0000018B28794B50, 16 bytes long.
 Data: < Zy(&#139;           > 80 5A 79 28 8B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018B28794AB0, 16 bytes long.
 Data: <XZy(&#139;           > 58 5A 79 28 8B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018B2878D480, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000018B28795050, 16 bytes long.
 Data: <0Zy(&#139;           > 30 5A 79 28 8B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018B2878D300, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000018B28795000, 16 bytes long.
 Data: <xYy(&#139;           > 78 59 79 28 8B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018B28794FB0, 16 bytes long.
 Data: <PYy(&#139;           > 50 59 79 28 8B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018B28795320, 16 bytes long.
 Data: <(Yy(&#139;           > 28 59 79 28 8B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018B28794C40, 16 bytes long.
 Data: < Yy(&#139;           > 00 59 79 28 8B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018B28794B00, 16 bytes long.
 Data: <&#216;Xy(&#139;           > D8 58 79 28 8B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018B28795280, 16 bytes long.
 Data: <&#176;Xy(&#139;           > B0 58 79 28 8B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018B287954B0, 16 bytes long.
 Data: <&#176;&#219;x(&#139;           > B0 DB 78 28 8B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018B2878DBB0, 40 bytes long.
 Data: <&#176;Ty(&#139;   &#192;&#146;{(&#139;   > B0 54 79 28 8B 01 00 00 C0 92 7B 28 8B 01 00 00 
{265} normal block at 0x0000018B28794A60, 16 bytes long.
 Data: < Xy(&#139;           > 90 58 79 28 8B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018B287957D0, 16 bytes long.
 Data: <hXy(&#139;           > 68 58 79 28 8B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018B2878CC40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000018B28794DD0, 16 bytes long.
 Data: <@Xy(&#139;           > 40 58 79 28 8B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018B28795840, 992 bytes long.
 Data: <&#208;My(&#139;   @&#204;x(&#139;   > D0 4D 79 28 8B 01 00 00 40 CC 78 28 8B 01 00 00 
{97} normal block at 0x0000018B2878C820, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000018B28788430, 16 bytes long.
 Data: <&#160;&#216;x(&#139;           > A0 D8 78 28 8B 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000018B2878D8A0, 40 bytes long.
 Data: <0&#132;x(&#139;    &#200;x(&#139;   > 30 84 78 28 8B 01 00 00 20 C8 78 28 8B 01 00 00 
{74} normal block at 0x0000018B287882A0, 16 bytes long.
 Data: < &#234;@&#150;&#246;           > 80 EA 40 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000018B28788250, 16 bytes long.
 Data: <@&#233;@&#150;&#246;           > 40 E9 40 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000018B28788160, 16 bytes long.
 Data: <&#248;W=&#150;&#246;           > F8 57 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000018B28787A80, 16 bytes long.
 Data: <&#216;W=&#150;&#246;           > D8 57 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018B287880C0, 16 bytes long.
 Data: <P =&#150;&#246;           > 50 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018B28788070, 16 bytes long.
 Data: <0 =&#150;&#246;           > 30 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018B287889D0, 16 bytes long.
 Data: <&#224; =&#150;&#246;           > E0 02 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018B28788700, 16 bytes long.
 Data: <  =&#150;&#246;           > 10 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018B287887F0, 16 bytes long.
 Data: <p =&#150;&#246;           > 70 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018B28788020, 16 bytes long.
 Data: < &#192;;&#150;&#246;           > 18 C0 3B 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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