Task 38607169

Name CDK2_A14_A11_r0_5-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND2512_0
Workunit 31560820
Created 14 Apr 2026, 8:42:13 UTC
Sent 14 Apr 2026, 8:47:00 UTC
Report deadline 19 Apr 2026, 8:47:00 UTC
Received 15 Apr 2026, 13:26:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651975
Run time 5 hours 5 min 13 sec
CPU time 4 hours 35 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,685.94 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 839.62 MB
Peak swap size 13.20 GB
Peak disk usage 4.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:51:04 (35344): wrapper (7.9.26016): starting
09:51:04 (35344): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A11_0.pdb
QB_A14_A11_0.xml
QB_A14_A11.inpcrd
QB_A14_A11_input.yaml
QB_A14_A11.pdb
QB_A14_A11.prmtop
QB_A14_A11_sys.xml
run.bat
run.sh
09:51:05 (35344): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:51:05 (35344): 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:\Boinc\004\slots\1\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:\Boinc\004\slots\1\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
14:56:04 (35344): C:/Windows/system32/cmd.exe exited; CPU time 16537.890625
14:56:04 (35344): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 572043569 bytes.
Dumping objects ->
{3835553} normal block at 0x0000023F85960810, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835542} normal block at 0x0000023F87730990, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835531} normal block at 0x0000023F8772FAF0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835520} normal block at 0x0000023F8772FB50, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835509} normal block at 0x0000023F8772F5B0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835478} normal block at 0x0000023F85960650, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835467} normal block at 0x0000023F859CA8B0, 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) : {3835464} normal block at 0x0000023F8595DA70, 8 bytes long.
 Data: <  &#146;&#133;?   > 00 00 92 85 3F 02 00 00 
{3834689} normal block at 0x0000023F859C9FC0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000023F8595D4D0, 8 bytes long.
 Data: < &#215;&#148;&#133;?   > 80 D7 94 85 3F 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000023F85950B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023F85952290, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000023F85965530, 16 bytes long.
 Data: <8f&#150;&#133;?           > 38 66 96 85 3F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023F859656C0, 16 bytes long.
 Data: < f&#150;&#133;?           > 10 66 96 85 3F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023F85960BE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000023F85965D00, 16 bytes long.
 Data: <&#232;e&#150;&#133;?           > E8 65 96 85 3F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023F859653F0, 16 bytes long.
 Data: <&#192;e&#150;&#133;?           > C0 65 96 85 3F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023F85965670, 16 bytes long.
 Data: < e&#150;&#133;?           > 98 65 96 85 3F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023F85965CB0, 16 bytes long.
 Data: <pe&#150;&#133;?           > 70 65 96 85 3F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023F85960340, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000023F85965A80, 16 bytes long.
 Data: <&#184; &#149;&#133;?           > B8 07 95 85 3F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023F85961480, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000023F85965FD0, 16 bytes long.
 Data: <  &#149;&#133;?           > 90 07 95 85 3F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023F85965490, 16 bytes long.
 Data: <h &#149;&#133;?           > 68 07 95 85 3F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023F85965A30, 16 bytes long.
 Data: <@ &#149;&#133;?           > 40 07 95 85 3F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023F859653A0, 16 bytes long.
 Data: <  &#149;&#133;?           > 18 07 95 85 3F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023F859659E0, 16 bytes long.
 Data: <&#240; &#149;&#133;?           > F0 06 95 85 3F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023F85965350, 16 bytes long.
 Data: <&#200; &#149;&#133;?           > C8 06 95 85 3F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023F85960B20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000023F85966200, 16 bytes long.
 Data: <&#160; &#149;&#133;?           > A0 06 95 85 3F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023F859506A0, 320 bytes long.
 Data: < b&#150;&#133;?     &#150;&#133;?   > 00 62 96 85 3F 02 00 00 20 0B 96 85 3F 02 00 00 
{276} normal block at 0x0000023F85965850, 16 bytes long.
 Data: <Pe&#150;&#133;?           > 50 65 96 85 3F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023F85966160, 16 bytes long.
 Data: <(e&#150;&#133;?           > 28 65 96 85 3F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023F85961900, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000023F859657B0, 16 bytes long.
 Data: < e&#150;&#133;?           > 00 65 96 85 3F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023F85961720, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000023F85965620, 16 bytes long.
 Data: <Hd&#150;&#133;?           > 48 64 96 85 3F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023F85965DF0, 16 bytes long.
 Data: < d&#150;&#133;?           > 20 64 96 85 3F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023F859662A0, 16 bytes long.
 Data: <&#248;c&#150;&#133;?           > F8 63 96 85 3F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023F859655D0, 16 bytes long.
 Data: <&#208;c&#150;&#133;?           > D0 63 96 85 3F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023F859658F0, 16 bytes long.
 Data: <&#168;c&#150;&#133;?           > A8 63 96 85 3F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023F85965990, 16 bytes long.
 Data: < c&#150;&#133;?           > 80 63 96 85 3F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023F85965C60, 16 bytes long.
 Data: <  &#150;&#133;?           > 90 04 96 85 3F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023F85960490, 40 bytes long.
 Data: <`\&#150;&#133;?   P &#150;&#133;?   > 60 5C 96 85 3F 02 00 00 50 06 96 85 3F 02 00 00 
{262} normal block at 0x0000023F85965800, 16 bytes long.
 Data: <`c&#150;&#133;?           > 60 63 96 85 3F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023F85965440, 16 bytes long.
 Data: <8c&#150;&#133;?           > 38 63 96 85 3F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023F85960AC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000023F85965B70, 16 bytes long.
 Data: < c&#150;&#133;?           > 10 63 96 85 3F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023F85966310, 992 bytes long.
 Data: <p[&#150;&#133;?   &#192; &#150;&#133;?   > 70 5B 96 85 3F 02 00 00 C0 0A 96 85 3F 02 00 00 
{94} normal block at 0x0000023F85961000, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000023F8595DA20, 16 bytes long.
 Data: <p&#229;&#148;&#133;?           > 70 E5 94 85 3F 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000023F8594E570, 40 bytes long.
 Data: < &#218;&#149;&#133;?     &#150;&#133;?   > 20 DA 95 85 3F 02 00 00 00 10 96 85 3F 02 00 00 
{71} normal block at 0x0000023F8595D980, 16 bytes long.
 Data: < &#234;&#236; &#247;           > 80 EA EC 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023F8595D8E0, 16 bytes long.
 Data: <@&#233;&#236; &#247;           > 40 E9 EC 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023F8595D570, 16 bytes long.
 Data: <&#248;W&#233; &#247;           > F8 57 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023F8595D340, 16 bytes long.
 Data: <&#216;W&#233; &#247;           > D8 57 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023F8595D2A0, 16 bytes long.
 Data: <P &#233; &#247;           > 50 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023F8595D480, 16 bytes long.
 Data: <0 &#233; &#247;           > 30 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023F8595D700, 16 bytes long.
 Data: <&#224; &#233; &#247;           > E0 02 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023F8595DF70, 16 bytes long.
 Data: <  &#233; &#247;           > 10 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023F8595D2F0, 16 bytes long.
 Data: <p &#233; &#247;           > 70 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023F8595D660, 16 bytes long.
 Data: < &#192;&#231; &#247;           > 18 C0 E7 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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