Task 38582741

Name PFKFB3_A02_A14_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND5211_0
Workunit 31547005
Created 13 Dec 2025, 10:50:30 UTC
Sent 13 Dec 2025, 10:50:40 UTC
Report deadline 18 Dec 2025, 10:50:40 UTC
Received 14 Dec 2025, 2:19:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627177
Run time 15 hours 15 min 12 sec
CPU time 13 hours 42 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,958.76 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 719.91 MB
Peak swap size 3.94 GB
Peak disk usage 4.20 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:00:07 (7312): wrapper (7.9.26016): starting
03:00:07 (7312): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A14_0.pdb
QB_A02_A14_0.xml
QB_A02_A14_equil.pdb
QB_A02_A14.inpcrd
QB_A02_A14_input.yaml
QB_A02_A14_mdlambda.pdb
QB_A02_A14_min.pdb
QB_A02_A14_npt.pdb
QB_A02_A14.pdb
QB_A02_A14.prmtop
QB_A02_A14_sys.xml
QB_A02_A14_therm.pdb
run.bat
run.sh
03:00:13 (7312): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:00:13 (7312): 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\8\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\8\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
18:12:54 (7312): C:/Windows/system32/cmd.exe exited; CPU time 49320.046875
18:12:54 (7312): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 712239291 bytes.
Dumping objects ->
{3835508} normal block at 0x00000266D0FD02E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835497} normal block at 0x00000266D0FD04A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835486} normal block at 0x00000266D0FD0890, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835475} normal block at 0x00000266D0FD0900, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835464} normal block at 0x00000266D0FD07B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835433} normal block at 0x00000266D2AC4DB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835422} normal block at 0x00000266D13AE5E0, 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) : {3835419} normal block at 0x00000266D0FCD210, 8 bytes long.
 Data: <  ;&#209;f   > 00 00 3B D1 66 02 00 00 
{3834673} normal block at 0x00000266D13AE100, 140 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 0x00000266D0FCD6C0, 8 bytes long.
 Data: <`&#214;&#251;&#208;f   > 60 D6 FB D0 66 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000266D0FC0F60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000266D0FC2060, 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 0x00000266D0FD54D0, 16 bytes long.
 Data: <&#184;g&#253;&#208;f           > B8 67 FD D0 66 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000266D0FD6420, 16 bytes long.
 Data: < g&#253;&#208;f           > 90 67 FD D0 66 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000266D0FD13F0, 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 0x00000266D0FD63D0, 16 bytes long.
 Data: <hg&#253;&#208;f           > 68 67 FD D0 66 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000266D0FD6380, 16 bytes long.
 Data: <@g&#253;&#208;f           > 40 67 FD D0 66 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000266D0FD62E0, 16 bytes long.
 Data: < g&#253;&#208;f           > 18 67 FD D0 66 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000266D0FD5B10, 16 bytes long.
 Data: <&#240;f&#253;&#208;f           > F0 66 FD D0 66 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000266D0FD0270, 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 0x00000266D0FD6290, 16 bytes long.
 Data: < &#180;&#251;&#208;f           > 18 B4 FB D0 66 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000266D0FD0D30, 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 0x00000266D0FD5D40, 16 bytes long.
 Data: <&#240;&#179;&#251;&#208;f           > F0 B3 FB D0 66 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000266D0FD5CA0, 16 bytes long.
 Data: <&#200;&#179;&#251;&#208;f           > C8 B3 FB D0 66 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000266D0FD5F70, 16 bytes long.
 Data: <&#160;&#179;&#251;&#208;f           > A0 B3 FB D0 66 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000266D0FD5ED0, 16 bytes long.
 Data: <x&#179;&#251;&#208;f           > 78 B3 FB D0 66 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000266D0FD61F0, 16 bytes long.
 Data: <P&#179;&#251;&#208;f           > 50 B3 FB D0 66 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000266D0FD5AC0, 16 bytes long.
 Data: <(&#179;&#251;&#208;f           > 28 B3 FB D0 66 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000266D0FD1210, 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 0x00000266D0FD61A0, 16 bytes long.
 Data: < &#179;&#251;&#208;f           > 00 B3 FB D0 66 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000266D0FBB300, 320 bytes long.
 Data: <&#160;a&#253;&#208;f     &#253;&#208;f   > A0 61 FD D0 66 02 00 00 10 12 FD D0 66 02 00 00 
{275} normal block at 0x00000266D0FD6150, 16 bytes long.
 Data: <&#208;f&#253;&#208;f           > D0 66 FD D0 66 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000266D0FD60B0, 16 bytes long.
 Data: <&#168;f&#253;&#208;f           > A8 66 FD D0 66 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000266D0FD1030, 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 0x00000266D0FD59D0, 16 bytes long.
 Data: < f&#253;&#208;f           > 80 66 FD D0 66 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000266D0FD1990, 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 0x00000266D0FD6060, 16 bytes long.
 Data: <&#200;e&#253;&#208;f           > C8 65 FD D0 66 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000266D0FD5DE0, 16 bytes long.
 Data: <&#160;e&#253;&#208;f           > A0 65 FD D0 66 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000266D0FD6010, 16 bytes long.
 Data: <xe&#253;&#208;f           > 78 65 FD D0 66 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000266D0FD5D90, 16 bytes long.
 Data: <Pe&#253;&#208;f           > 50 65 FD D0 66 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000266D0FD5A70, 16 bytes long.
 Data: <(e&#253;&#208;f           > 28 65 FD D0 66 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000266D0FD5660, 16 bytes long.
 Data: < e&#253;&#208;f           > 00 65 FD D0 66 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000266D0FD5A20, 16 bytes long.
 Data: <&#240; &#253;&#208;f           > F0 05 FD D0 66 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000266D0FD05F0, 40 bytes long.
 Data: < Z&#253;&#208;f   &#176;M&#172;&#210;f   > 20 5A FD D0 66 02 00 00 B0 4D AC D2 66 02 00 00 
{261} normal block at 0x00000266D0FD6330, 16 bytes long.
 Data: <&#224;d&#253;&#208;f           > E0 64 FD D0 66 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000266D0FD5FC0, 16 bytes long.
 Data: <&#184;d&#253;&#208;f           > B8 64 FD D0 66 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000266D0FD0A90, 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 0x00000266D0FD6240, 16 bytes long.
 Data: < d&#253;&#208;f           > 90 64 FD D0 66 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000266D0FD6490, 992 bytes long.
 Data: <@b&#253;&#208;f     &#253;&#208;f   > 40 62 FD D0 66 02 00 00 90 0A FD D0 66 02 00 00 
{93} normal block at 0x00000266D0FD16F0, 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 0x00000266D0FCDEE0, 16 bytes long.
 Data: < &#219;&#251;&#208;f           > 90 DB FB D0 66 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000266D0FBDB90, 40 bytes long.
 Data: <&#224;&#222;&#252;&#208;f   &#240; &#253;&#208;f   > E0 DE FC D0 66 02 00 00 F0 16 FD D0 66 02 00 00 
{70} normal block at 0x00000266D0FCD8A0, 16 bytes long.
 Data: < &#234;&#212; &#246;           > 80 EA D4 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000266D0FCD850, 16 bytes long.
 Data: <@&#233;&#212; &#246;           > 40 E9 D4 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000266D0FCD490, 16 bytes long.
 Data: <&#248;W&#209; &#246;           > F8 57 D1 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000266D0FCD4E0, 16 bytes long.
 Data: <&#216;W&#209; &#246;           > D8 57 D1 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000266D0FCDE40, 16 bytes long.
 Data: <P &#209; &#246;           > 50 04 D1 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000266D0FCDD00, 16 bytes long.
 Data: <0 &#209; &#246;           > 30 04 D1 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000266D0FCD120, 16 bytes long.
 Data: <&#224; &#209; &#246;           > E0 02 D1 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000266D0FCDDA0, 16 bytes long.
 Data: <  &#209; &#246;           > 10 04 D1 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000266D0FCD7B0, 16 bytes long.
 Data: <p &#209; &#246;           > 70 04 D1 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000266D0FCD670, 16 bytes long.
 Data: < &#192;&#207; &#246;           > 18 C0 CF 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra