Task 38581200

Name PFKFB3_A26_A11_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND0675_0
Workunit 31545726
Created 12 Dec 2025, 10:38:38 UTC
Sent 12 Dec 2025, 10:39:05 UTC
Report deadline 17 Dec 2025, 10:39:05 UTC
Received 12 Dec 2025, 17:45:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 4 hours 22 min 6 sec
CPU time 4 hours 20 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 786.35 MB
Peak swap size 7.03 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:21:34 (34800): wrapper (7.9.26016): starting
05:21:34 (34800): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A11_0.pdb
QB_A26_A11_0.xml
QB_A26_A11_equil.pdb
QB_A26_A11.inpcrd
QB_A26_A11_input.yaml
QB_A26_A11_mdlambda.pdb
QB_A26_A11_min.pdb
QB_A26_A11_npt.pdb
QB_A26_A11.pdb
QB_A26_A11.prmtop
QB_A26_A11_sys.xml
QB_A26_A11_therm.pdb
run.bat
run.sh
05:21:35 (34800): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:21:35 (34800): 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\3\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\3\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
09:43:05 (34800): C:/Windows/system32/cmd.exe exited; CPU time 15637.843750
09:43:05 (34800): 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: 381702907 bytes.
Dumping objects ->
{3835621} normal block at 0x000002A7993CE380, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835610} normal block at 0x000002A797886FE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835599} normal block at 0x000002A797886F70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835588} normal block at 0x000002A7978874B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x000002A797886F00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835546} normal block at 0x000002A79936FCF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x000002A7993D0690, 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) : {3835532} normal block at 0x000002A79787F430, 8 bytes long.
 Data: <  ) &#167;   > 00 00 29 99 A7 02 00 00 
{3834725} normal block at 0x000002A7993D07F0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000002A79787F4D0, 8 bytes long.
 Data: <`&#229;&#149;&#151;&#167;   > 60 E5 95 97 A7 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002A79786F340, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002A797874290, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000002A7978876D0, 16 bytes long.
 Data: <&#200;1 &#151;&#167;           > C8 31 88 97 A7 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002A7978884E0, 16 bytes long.
 Data: <&#160;1 &#151;&#167;           > A0 31 88 97 A7 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002A797881D80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000002A797887D60, 16 bytes long.
 Data: <x1 &#151;&#167;           > 78 31 88 97 A7 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A797888440, 16 bytes long.
 Data: <P1 &#151;&#167;           > 50 31 88 97 A7 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A797888120, 16 bytes long.
 Data: <(1 &#151;&#167;           > 28 31 88 97 A7 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A797888490, 16 bytes long.
 Data: < 1 &#151;&#167;           > 00 31 88 97 A7 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A797887130, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000002A797887680, 16 bytes long.
 Data: <H3&#135;&#151;&#167;           > 48 33 87 97 A7 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A797881F60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000002A7978880D0, 16 bytes long.
 Data: < 3&#135;&#151;&#167;           > 20 33 87 97 A7 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A797887D10, 16 bytes long.
 Data: <&#248;2&#135;&#151;&#167;           > F8 32 87 97 A7 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A797888080, 16 bytes long.
 Data: <&#208;2&#135;&#151;&#167;           > D0 32 87 97 A7 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A7978883F0, 16 bytes long.
 Data: <&#168;2&#135;&#151;&#167;           > A8 32 87 97 A7 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A797887F90, 16 bytes long.
 Data: < 2&#135;&#151;&#167;           > 80 32 87 97 A7 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A797887CC0, 16 bytes long.
 Data: <X2&#135;&#151;&#167;           > 58 32 87 97 A7 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A797881600, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000002A797887A90, 16 bytes long.
 Data: <02&#135;&#151;&#167;           > 30 32 87 97 A7 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A797873230, 320 bytes long.
 Data: < z &#151;&#167;      &#151;&#167;   > 90 7A 88 97 A7 02 00 00 00 16 88 97 A7 02 00 00 
{279} normal block at 0x000002A797887630, 16 bytes long.
 Data: <&#224;0 &#151;&#167;           > E0 30 88 97 A7 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A797888580, 16 bytes long.
 Data: <&#184;0 &#151;&#167;           > B8 30 88 97 A7 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A7978814E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000002A797888260, 16 bytes long.
 Data: < 0 &#151;&#167;           > 90 30 88 97 A7 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A7978815A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000002A7978883A0, 16 bytes long.
 Data: <&#216;/ &#151;&#167;           > D8 2F 88 97 A7 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A797887C20, 16 bytes long.
 Data: <&#176;/ &#151;&#167;           > B0 2F 88 97 A7 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A7978877C0, 16 bytes long.
 Data: < / &#151;&#167;           > 88 2F 88 97 A7 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A797887F40, 16 bytes long.
 Data: <`/ &#151;&#167;           > 60 2F 88 97 A7 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A797887EF0, 16 bytes long.
 Data: <8/ &#151;&#167;           > 38 2F 88 97 A7 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A797887B80, 16 bytes long.
 Data: < / &#151;&#167;           > 10 2F 88 97 A7 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A7978879A0, 16 bytes long.
 Data: < u &#151;&#167;           > 20 75 88 97 A7 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A797887520, 40 bytes long.
 Data: <&#160;y &#151;&#167;   &#240;&#252;6 &#167;   > A0 79 88 97 A7 02 00 00 F0 FC 36 99 A7 02 00 00 
{265} normal block at 0x000002A797887E00, 16 bytes long.
 Data: <&#240;. &#151;&#167;           > F0 2E 88 97 A7 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A797888030, 16 bytes long.
 Data: <&#200;. &#151;&#167;           > C8 2E 88 97 A7 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A797881180, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000002A797887C70, 16 bytes long.
 Data: <&#160;. &#151;&#167;           > A0 2E 88 97 A7 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A797882EA0, 992 bytes long.
 Data: <p| &#151;&#167;      &#151;&#167;   > 70 7C 88 97 A7 02 00 00 80 11 88 97 A7 02 00 00 
{97} normal block at 0x000002A797882080, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002A79787F340, 16 bytes long.
 Data: < &#199;&#134;&#151;&#167;           > 20 C7 86 97 A7 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002A79786C720, 40 bytes long.
 Data: <@&#243;&#135;&#151;&#167;      &#151;&#167;   > 40 F3 87 97 A7 02 00 00 80 20 88 97 A7 02 00 00 
{74} normal block at 0x000002A79787F3E0, 16 bytes long.
 Data: < &#234;&#181; &#246;           > 80 EA B5 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002A79787EF80, 16 bytes long.
 Data: <@&#233;&#181; &#246;           > 40 E9 B5 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002A79787FD40, 16 bytes long.
 Data: <&#248;W&#178; &#246;           > F8 57 B2 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A79787F2F0, 16 bytes long.
 Data: <&#216;W&#178; &#246;           > D8 57 B2 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A79787F390, 16 bytes long.
 Data: <P &#178; &#246;           > 50 04 B2 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A79787FC50, 16 bytes long.
 Data: <0 &#178; &#246;           > 30 04 B2 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A79787FBB0, 16 bytes long.
 Data: <&#224; &#178; &#246;           > E0 02 B2 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A79787F200, 16 bytes long.
 Data: <  &#178; &#246;           > 10 04 B2 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A79787F7F0, 16 bytes long.
 Data: <p &#178; &#246;           > 70 04 B2 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A79787F110, 16 bytes long.
 Data: < &#192;&#176; &#246;           > 18 C0 B0 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra