Task 38612280

Name CDK2_A15_A01_r0_2-QUICO_ATM_GAFF2_NAGL_CDK2-1-6-RND7027_1
Workunit 31564898
Created 16 Apr 2026, 5:11:59 UTC
Sent 16 Apr 2026, 5:12:00 UTC
Report deadline 21 Apr 2026, 5:12:00 UTC
Received 17 Apr 2026, 3:43:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619721
Run time 5 hours 1 min 34 sec
CPU time 5 hours 1 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 767.67 MB
Peak swap size 13.16 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:57:32 (24116): wrapper (7.9.26016): starting
23:57:32 (24116): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A01_0.pdb
QB_A15_A01_0.xml
QB_A15_A01.inpcrd
QB_A15_A01_input.yaml
QB_A15_A01.pdb
QB_A15_A01.prmtop
QB_A15_A01_sys.xml
run.bat
run.sh
23:57:33 (24116): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:57:33 (24116): 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\005\slots\4\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\005\slots\4\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
05:39:50 (24116): C:/Windows/system32/cmd.exe exited; CPU time 18094.687500
05:39:50 (24116): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 685321999 bytes.
Dumping objects ->
{3835557} normal block at 0x0000013459684C60, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835546} normal block at 0x000001345B436B70, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835535} normal block at 0x000001345B436F90, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835524} normal block at 0x000001345B436C90, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835513} normal block at 0x000001345B4371D0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835482} normal block at 0x0000013459684B80, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835471} normal block at 0x00000134596EA550, 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) : {3835468} normal block at 0x000001345967D730, 8 bytes long.
 Data: <  &#177;Y4   > 00 00 B1 59 34 01 00 00 
{3834691} normal block at 0x00000134596E9ED0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001345967D320, 8 bytes long.
 Data: < &#215;fY4   > 10 D7 66 59 34 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000013459670880, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000134596724F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000013459685A60, 16 bytes long.
 Data: < fhY4           > 18 66 68 59 34 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000013459685920, 16 bytes long.
 Data: <&#240;ehY4           > F0 65 68 59 34 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000134596811C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000134596858D0, 16 bytes long.
 Data: <&#200;ehY4           > C8 65 68 59 34 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000134596857E0, 16 bytes long.
 Data: <&#160;ehY4           > A0 65 68 59 34 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000013459686230, 16 bytes long.
 Data: <xehY4           > 78 65 68 59 34 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000013459685330, 16 bytes long.
 Data: <PehY4           > 50 65 68 59 34 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000013459684800, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000013459685600, 16 bytes long.
 Data: <H gY4           > 48 07 67 59 34 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000013459680E00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000013459685A10, 16 bytes long.
 Data: <  gY4           > 20 07 67 59 34 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013459686140, 16 bytes long.
 Data: <&#248; gY4           > F8 06 67 59 34 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013459685B00, 16 bytes long.
 Data: <&#208; gY4           > D0 06 67 59 34 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013459685740, 16 bytes long.
 Data: <&#168; gY4           > A8 06 67 59 34 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013459686280, 16 bytes long.
 Data: <  gY4           > 80 06 67 59 34 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013459685830, 16 bytes long.
 Data: <X gY4           > 58 06 67 59 34 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013459681400, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000013459685880, 16 bytes long.
 Data: <0 gY4           > 30 06 67 59 34 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000013459670630, 320 bytes long.
 Data: < XhY4     hY4   > 80 58 68 59 34 01 00 00 00 14 68 59 34 01 00 00 
{277} normal block at 0x0000013459685560, 16 bytes long.
 Data: <0ehY4           > 30 65 68 59 34 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000013459685790, 16 bytes long.
 Data: < ehY4           > 08 65 68 59 34 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000134596810A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000134596860A0, 16 bytes long.
 Data: <&#224;dhY4           > E0 64 68 59 34 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000134596812E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000013459685AB0, 16 bytes long.
 Data: <(dhY4           > 28 64 68 59 34 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000013459685970, 16 bytes long.
 Data: < dhY4           > 00 64 68 59 34 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013459685C40, 16 bytes long.
 Data: <&#216;chY4           > D8 63 68 59 34 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013459686000, 16 bytes long.
 Data: <&#176;chY4           > B0 63 68 59 34 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000134596856A0, 16 bytes long.
 Data: < chY4           > 88 63 68 59 34 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000134596860F0, 16 bytes long.
 Data: <`chY4           > 60 63 68 59 34 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000134596861E0, 16 bytes long.
 Data: < GhY4           > 20 47 68 59 34 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013459684720, 40 bytes long.
 Data: <&#224;ahY4    KhY4   > E0 61 68 59 34 01 00 00 80 4B 68 59 34 01 00 00 
{263} normal block at 0x0000013459685DD0, 16 bytes long.
 Data: <@chY4           > 40 63 68 59 34 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000013459685BF0, 16 bytes long.
 Data: < chY4           > 18 63 68 59 34 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000013459681220, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000013459686190, 16 bytes long.
 Data: <&#240;bhY4           > F0 62 68 59 34 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000134596862F0, 992 bytes long.
 Data: < ahY4     hY4   > 90 61 68 59 34 01 00 00 20 12 68 59 34 01 00 00 
{95} normal block at 0x0000013459681580, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001345967D000, 16 bytes long.
 Data: <P&#238;fY4           > 50 EE 66 59 34 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001345966EE50, 40 bytes long.
 Data: < &#208;gY4     hY4   > 00 D0 67 59 34 01 00 00 80 15 68 59 34 01 00 00 
{72} normal block at 0x000001345967D9B0, 16 bytes long.
 Data: < &#234;&#220;&#160;&#247;           > 80 EA DC A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001345967DA50, 16 bytes long.
 Data: <@&#233;&#220;&#160;&#247;           > 40 E9 DC A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001345967D230, 16 bytes long.
 Data: <&#248;W&#217;&#160;&#247;           > F8 57 D9 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001345967D4B0, 16 bytes long.
 Data: <&#216;W&#217;&#160;&#247;           > D8 57 D9 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001345967D910, 16 bytes long.
 Data: <P &#217;&#160;&#247;           > 50 04 D9 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001345967D1E0, 16 bytes long.
 Data: <0 &#217;&#160;&#247;           > 30 04 D9 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001345967D140, 16 bytes long.
 Data: <&#224; &#217;&#160;&#247;           > E0 02 D9 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001345967DD70, 16 bytes long.
 Data: <  &#217;&#160;&#247;           > 10 04 D9 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001345967DE60, 16 bytes long.
 Data: <p &#217;&#160;&#247;           > 70 04 D9 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001345967D050, 16 bytes long.
 Data: < &#192;&#215;&#160;&#247;           > 18 C0 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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