Task 38611264

Name CDK2_A07_A13_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-4-6-RND2693_0
Workunit 31564032
Created 15 Apr 2026, 17:50:41 UTC
Sent 15 Apr 2026, 17:50:43 UTC
Report deadline 20 Apr 2026, 17:50:43 UTC
Received 15 Apr 2026, 22:58:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580417
Run time 5 hours 7 min 48 sec
CPU time 5 hours 12 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,069.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 803.83 MB
Peak swap size 6.90 GB
Peak disk usage 3.15 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:52:10 (22964): wrapper (7.9.26016): starting
13:52:10 (22964): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A13_0.pdb
QB_A07_A13_0.xml
QB_A07_A13.inpcrd
QB_A07_A13_input.yaml
QB_A07_A13.pdb
QB_A07_A13.prmtop
QB_A07_A13_sys.xml
run.bat
run.sh
13:52:11 (22964): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:52:11 (22964): 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
18:58:01 (22964): C:/Windows/system32/cmd.exe exited; CPU time 18768.906250
18:58:01 (22964): 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: 298732547 bytes.
Dumping objects ->
{3835467} normal block at 0x0000015BBB290180, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835456} normal block at 0x0000015BB96D4E60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x0000015BB96D4CA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835434} normal block at 0x0000015BB96D4AE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835423} normal block at 0x0000015BB96D4A70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835392} normal block at 0x0000015BBB36C770, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835381} normal block at 0x0000015BB97AE2B0, 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) : {3835378} normal block at 0x0000015BB96CD530, 8 bytes long.
 Data: <  &#180;&#185;[   > 00 00 B4 B9 5B 01 00 00 
{3834656} normal block at 0x0000015BB97AE360, 102 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 0x0000015BB96CD670, 8 bytes long.
 Data: <0&#209;6&#187;[   > 30 D1 36 BB 5B 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000015BB96BF250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000015BB96C1FB0, 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 0x0000015BB96D5860, 16 bytes long.
 Data: <him&#185;[           > 68 69 6D B9 5B 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000015BB96D5EA0, 16 bytes long.
 Data: <@im&#185;[           > 40 69 6D B9 5B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000015BB96CF430, 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 0x0000015BB96D5810, 16 bytes long.
 Data: < im&#185;[           > 18 69 6D B9 5B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015BB96D5770, 16 bytes long.
 Data: <&#240;hm&#185;[           > F0 68 6D B9 5B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015BB96D5680, 16 bytes long.
 Data: <&#200;hm&#185;[           > C8 68 6D B9 5B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015BB96D5A40, 16 bytes long.
 Data: <&#160;hm&#185;[           > A0 68 6D B9 5B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015BB96D4ED0, 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 0x0000015BB96D6080, 16 bytes long.
 Data: <  l&#185;[           > 08 16 6C B9 5B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015BB96CFE50, 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 0x0000015BB96D5AE0, 16 bytes long.
 Data: <&#224; l&#185;[           > E0 15 6C B9 5B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015BB96D5950, 16 bytes long.
 Data: <&#184; l&#185;[           > B8 15 6C B9 5B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015BB96D59F0, 16 bytes long.
 Data: <  l&#185;[           > 90 15 6C B9 5B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015BB96D6530, 16 bytes long.
 Data: <h l&#185;[           > 68 15 6C B9 5B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015BB96D5BD0, 16 bytes long.
 Data: <@ l&#185;[           > 40 15 6C B9 5B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015BB96D5E00, 16 bytes long.
 Data: <  l&#185;[           > 18 15 6C B9 5B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015BB96CF910, 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 0x0000015BB96D64E0, 16 bytes long.
 Data: <&#240; l&#185;[           > F0 14 6C B9 5B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015BB96C14F0, 320 bytes long.
 Data: <&#224;dm&#185;[    &#249;l&#185;[   > E0 64 6D B9 5B 01 00 00 10 F9 6C B9 5B 01 00 00 
{276} normal block at 0x0000015BB96D5DB0, 16 bytes long.
 Data: < hm&#185;[           > 80 68 6D B9 5B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015BB96D63A0, 16 bytes long.
 Data: <Xhm&#185;[           > 58 68 6D B9 5B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015BB96D0090, 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 0x0000015BB96D5F90, 16 bytes long.
 Data: <0hm&#185;[           > 30 68 6D B9 5B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015BB96CF8B0, 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 0x0000015BB96D57C0, 16 bytes long.
 Data: <xgm&#185;[           > 78 67 6D B9 5B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015BB96D5B30, 16 bytes long.
 Data: <Pgm&#185;[           > 50 67 6D B9 5B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015BB96D5EF0, 16 bytes long.
 Data: <(gm&#185;[           > 28 67 6D B9 5B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015BB96D6350, 16 bytes long.
 Data: < gm&#185;[           > 00 67 6D B9 5B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015BB96D56D0, 16 bytes long.
 Data: <&#216;fm&#185;[           > D8 66 6D B9 5B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015BB96D60D0, 16 bytes long.
 Data: <&#176;fm&#185;[           > B0 66 6D B9 5B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015BB96D6490, 16 bytes long.
 Data: < Mm&#185;[           > 80 4D 6D B9 5B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015BB96D4D80, 40 bytes long.
 Data: < dm&#185;[   p&#199;6&#187;[   > 90 64 6D B9 5B 01 00 00 70 C7 36 BB 5B 01 00 00 
{262} normal block at 0x0000015BB96D6300, 16 bytes long.
 Data: < fm&#185;[           > 90 66 6D B9 5B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015BB96D63F0, 16 bytes long.
 Data: <hfm&#185;[           > 68 66 6D B9 5B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015BB96CFDF0, 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 0x0000015BB96D5B80, 16 bytes long.
 Data: <@fm&#185;[           > 40 66 6D B9 5B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000015BB96D6640, 992 bytes long.
 Data: < [m&#185;[   &#240;&#253;l&#185;[   > 80 5B 6D B9 5B 01 00 00 F0 FD 6C B9 5B 01 00 00 
{94} normal block at 0x0000015BB96CFD90, 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 0x0000015BB96CDBC0, 16 bytes long.
 Data: <&#192;Km&#185;[           > C0 4B 6D B9 5B 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000015BB96D4BC0, 40 bytes long.
 Data: <&#192;&#219;l&#185;[    &#253;l&#185;[   > C0 DB 6C B9 5B 01 00 00 90 FD 6C B9 5B 01 00 00 
{71} normal block at 0x0000015BB96CDDA0, 16 bytes long.
 Data: < &#234;[f&#247;           > 80 EA 5B 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000015BB96CDF30, 16 bytes long.
 Data: <@&#233;[f&#247;           > 40 E9 5B 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000015BB96CDAD0, 16 bytes long.
 Data: <&#248;WXf&#247;           > F8 57 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015BB96CDD50, 16 bytes long.
 Data: <&#216;WXf&#247;           > D8 57 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015BB96CD4E0, 16 bytes long.
 Data: <P Xf&#247;           > 50 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015BB96CD8A0, 16 bytes long.
 Data: <0 Xf&#247;           > 30 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015BB96CDA80, 16 bytes long.
 Data: <&#224; Xf&#247;           > E0 02 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015BB96CD940, 16 bytes long.
 Data: <  Xf&#247;           > 10 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015BB96CD440, 16 bytes long.
 Data: <p Xf&#247;           > 70 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015BB96CD170, 16 bytes long.
 Data: < &#192;Vf&#247;           > 18 C0 56 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra