Task 38611056

Name CDK2_A03_A02_r0_4-QUICO_ATM_GAFF2_NAGL_CDK2-2-6-RND5557_2
Workunit 31563799
Created 15 Apr 2026, 15:26:03 UTC
Sent 15 Apr 2026, 15:26:07 UTC
Report deadline 20 Apr 2026, 15:26:07 UTC
Received 15 Apr 2026, 23:07:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535048
Run time 7 hours 31 min 39 sec
CPU time 6 hours 48 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,358.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 824.70 MB
Peak swap size 13.17 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:35:47 (7140): wrapper (7.9.26016): starting
08:35:47 (7140): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A02_0.pdb
QB_A03_A02_0.xml
QB_A03_A02.inpcrd
QB_A03_A02_input.yaml
QB_A03_A02.pdb
QB_A03_A02.prmtop
QB_A03_A02_sys.xml
run.bat
run.sh
08:35:49 (7140): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:35:49 (7140): 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
16:06:19 (7140): C:/Windows/system32/cmd.exe exited; CPU time 24506.687500
16:06:19 (7140): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 331582497 bytes.
Dumping objects ->
{3835316} normal block at 0x000001953DFB50C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x000001953DFB4FE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x000001953DFB51A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x000001953DFB5130, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x000001953DFB4F70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x000001953FD379C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x000001953FD4EE60, 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) : {3835227} normal block at 0x000001953DFAD340, 8 bytes long.
 Data: <  &#244;=&#149;   > 00 00 F4 3D 95 01 00 00 
{3834576} normal block at 0x000001953FD4E410, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001953DFADB60, 8 bytes long.
 Data: <&#240;'&#220;?&#149;   > F0 27 DC 3F 95 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001953DFA1D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001953DF9F800, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001953DFB66D0, 16 bytes long.
 Data: <hj&#251;=&#149;           > 68 6A FB 3D 95 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001953DFB6220, 16 bytes long.
 Data: <@j&#251;=&#149;           > 40 6A FB 3D 95 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001953DFB1380, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001953DFB5960, 16 bytes long.
 Data: < j&#251;=&#149;           > 18 6A FB 3D 95 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001953DFB61D0, 16 bytes long.
 Data: <&#240;i&#251;=&#149;           > F0 69 FB 3D 95 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001953DFB6180, 16 bytes long.
 Data: <&#200;i&#251;=&#149;           > C8 69 FB 3D 95 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001953DFB6130, 16 bytes long.
 Data: <&#160;i&#251;=&#149;           > A0 69 FB 3D 95 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001953DFB53D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001953DFB60E0, 16 bytes long.
 Data: <  &#250;=&#149;           > 98 02 FA 3D 95 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001953DFB1800, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001953DFB5C30, 16 bytes long.
 Data: <p &#250;=&#149;           > 70 02 FA 3D 95 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001953DFB5C80, 16 bytes long.
 Data: <H &#250;=&#149;           > 48 02 FA 3D 95 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001953DFB6400, 16 bytes long.
 Data: <  &#250;=&#149;           > 20 02 FA 3D 95 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001953DFB58C0, 16 bytes long.
 Data: <&#248; &#250;=&#149;           > F8 01 FA 3D 95 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001953DFB6040, 16 bytes long.
 Data: <&#208; &#250;=&#149;           > D0 01 FA 3D 95 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001953DFB6680, 16 bytes long.
 Data: <&#168; &#250;=&#149;           > A8 01 FA 3D 95 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001953DFB1320, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001953DFB6630, 16 bytes long.
 Data: <  &#250;=&#149;           > 80 01 FA 3D 95 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001953DFA0180, 320 bytes long.
 Data: <0f&#251;=&#149;     &#251;=&#149;   > 30 66 FB 3D 95 01 00 00 20 13 FB 3D 95 01 00 00 
{275} normal block at 0x000001953DFB6090, 16 bytes long.
 Data: < i&#251;=&#149;           > 80 69 FB 3D 95 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001953DFB5870, 16 bytes long.
 Data: <Xi&#251;=&#149;           > 58 69 FB 3D 95 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001953DFB0B40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001953DFB5820, 16 bytes long.
 Data: <0i&#251;=&#149;           > 30 69 FB 3D 95 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001953DFB1680, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001953DFB5FF0, 16 bytes long.
 Data: <xh&#251;=&#149;           > 78 68 FB 3D 95 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001953DFB6310, 16 bytes long.
 Data: <Ph&#251;=&#149;           > 50 68 FB 3D 95 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001953DFB62C0, 16 bytes long.
 Data: <(h&#251;=&#149;           > 28 68 FB 3D 95 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001953DFB5D70, 16 bytes long.
 Data: < h&#251;=&#149;           > 00 68 FB 3D 95 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001953DFB65E0, 16 bytes long.
 Data: <&#216;g&#251;=&#149;           > D8 67 FB 3D 95 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001953DFB57D0, 16 bytes long.
 Data: <&#176;g&#251;=&#149;           > B0 67 FB 3D 95 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001953DFB6540, 16 bytes long.
 Data: < R&#251;=&#149;           > 80 52 FB 3D 95 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001953DFB5280, 40 bytes long.
 Data: <@e&#251;=&#149;   &#192;y&#211;?&#149;   > 40 65 FB 3D 95 01 00 00 C0 79 D3 3F 95 01 00 00 
{261} normal block at 0x000001953DFB5F50, 16 bytes long.
 Data: < g&#251;=&#149;           > 90 67 FB 3D 95 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001953DFB5910, 16 bytes long.
 Data: <hg&#251;=&#149;           > 68 67 FB 3D 95 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001953DFB18C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001953DFB6360, 16 bytes long.
 Data: <@g&#251;=&#149;           > 40 67 FB 3D 95 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001953DFB6740, 992 bytes long.
 Data: <`c&#251;=&#149;   &#192; &#251;=&#149;   > 60 63 FB 3D 95 01 00 00 C0 18 FB 3D 95 01 00 00 
{93} normal block at 0x000001953DFB0FC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001953DFAD8E0, 16 bytes long.
 Data: <&#192;&#254;&#249;=&#149;           > C0 FE F9 3D 95 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001953DF9FEC0, 40 bytes long.
 Data: <&#224;&#216;&#250;=&#149;   &#192; &#251;=&#149;   > E0 D8 FA 3D 95 01 00 00 C0 0F FB 3D 95 01 00 00 
{70} normal block at 0x000001953DFAD700, 16 bytes long.
 Data: < &#234;&#147;&#199;&#246;           > 80 EA 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001953DFAD200, 16 bytes long.
 Data: <@&#233;&#147;&#199;&#246;           > 40 E9 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001953DFAD3E0, 16 bytes long.
 Data: <&#248;W &#199;&#246;           > F8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001953DFADBB0, 16 bytes long.
 Data: <&#216;W &#199;&#246;           > D8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001953DFACF80, 16 bytes long.
 Data: <P  &#199;&#246;           > 50 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001953DFAD7F0, 16 bytes long.
 Data: <0  &#199;&#246;           > 30 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001953DFADA70, 16 bytes long.
 Data: <&#224;  &#199;&#246;           > E0 02 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001953DFAD1B0, 16 bytes long.
 Data: <   &#199;&#246;           > 10 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001953DFAD250, 16 bytes long.
 Data: <p  &#199;&#246;           > 70 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001953DFAD7A0, 16 bytes long.
 Data: < &#192;&#142;&#199;&#246;           > 18 C0 8E C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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