Task 38583355

Name PFKFB3_A02_A14_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND5211_0
Workunit 31547500
Created 14 Dec 2025, 2:19:42 UTC
Sent 14 Dec 2025, 2:19:51 UTC
Report deadline 19 Dec 2025, 2:19:51 UTC
Received 14 Dec 2025, 9:23:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 6 hours 52 min 56 sec
CPU time 6 hours 46 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 786.50 MB
Peak swap size 13.26 GB
Peak disk usage 3.67 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:28:15 (34644): wrapper (7.9.26016): starting
18:28:15 (34644): 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
18:28:17 (34644): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:28:17 (34644): 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\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:\ProgramData\BOINC\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
01:21:58 (34644): C:/Windows/system32/cmd.exe exited; CPU time 24419.890625
01:21:58 (34644): 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: 407485225 bytes.
Dumping objects ->
{3835312} normal block at 0x000001ED3565CC00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835301} normal block at 0x000001ED3565CF80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835290} normal block at 0x000001ED3565C3B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835279} normal block at 0x000001ED339A4BA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x000001ED339A4C10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835237} normal block at 0x000001ED356AA970, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x000001ED356BE100, 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) : {3835223} normal block at 0x000001ED3399D890, 8 bytes long.
 Data: <  &#245;3&#237;   > 00 00 F5 33 ED 01 00 00 
{3834575} normal block at 0x000001ED356BE3C0, 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 0x000001ED3399CFD0, 8 bytes long.
 Data: < &#214; 3&#237;   > 00 D6 98 33 ED 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001ED33991030, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001ED33992350, 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 0x000001ED339A5D90, 16 bytes long.
 Data: < g&#154;3&#237;           > 18 67 9A 33 ED 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001ED339A6150, 16 bytes long.
 Data: <&#240;f&#154;3&#237;           > F0 66 9A 33 ED 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001ED339A1560, 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 0x000001ED339A6330, 16 bytes long.
 Data: <&#200;f&#154;3&#237;           > C8 66 9A 33 ED 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001ED339A54D0, 16 bytes long.
 Data: <&#160;f&#154;3&#237;           > A0 66 9A 33 ED 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001ED339A5D40, 16 bytes long.
 Data: <xf&#154;3&#237;           > 78 66 9A 33 ED 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001ED339A5700, 16 bytes long.
 Data: <Pf&#154;3&#237;           > 50 66 9A 33 ED 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001ED339A4C80, 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 0x000001ED339A57A0, 16 bytes long.
 Data: <8  3&#237;           > 38 06 99 33 ED 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001ED339A0D20, 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 0x000001ED339A62E0, 16 bytes long.
 Data: <   3&#237;           > 10 06 99 33 ED 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001ED339A5660, 16 bytes long.
 Data: <&#232;  3&#237;           > E8 05 99 33 ED 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001ED339A5B10, 16 bytes long.
 Data: <&#192;  3&#237;           > C0 05 99 33 ED 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001ED339A61F0, 16 bytes long.
 Data: <   3&#237;           > 98 05 99 33 ED 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001ED339A5B60, 16 bytes long.
 Data: <p  3&#237;           > 70 05 99 33 ED 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001ED339A58E0, 16 bytes long.
 Data: <H  3&#237;           > 48 05 99 33 ED 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001ED339A1200, 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 0x000001ED339A5E80, 16 bytes long.
 Data: <   3&#237;           > 20 05 99 33 ED 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001ED33990520, 320 bytes long.
 Data: < ^&#154;3&#237;     &#154;3&#237;   > 80 5E 9A 33 ED 01 00 00 00 12 9A 33 ED 01 00 00 
{276} normal block at 0x000001ED339A5A70, 16 bytes long.
 Data: <0f&#154;3&#237;           > 30 66 9A 33 ED 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001ED339A5C00, 16 bytes long.
 Data: < f&#154;3&#237;           > 08 66 9A 33 ED 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001ED339A0CC0, 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 0x000001ED339A5F70, 16 bytes long.
 Data: <&#224;e&#154;3&#237;           > E0 65 9A 33 ED 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001ED339A14A0, 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 0x000001ED339A6380, 16 bytes long.
 Data: <(e&#154;3&#237;           > 28 65 9A 33 ED 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001ED339A61A0, 16 bytes long.
 Data: < e&#154;3&#237;           > 00 65 9A 33 ED 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001ED339A5CF0, 16 bytes long.
 Data: <&#216;d&#154;3&#237;           > D8 64 9A 33 ED 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001ED339A5A20, 16 bytes long.
 Data: <&#176;d&#154;3&#237;           > B0 64 9A 33 ED 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ED339A60B0, 16 bytes long.
 Data: < d&#154;3&#237;           > 88 64 9A 33 ED 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001ED339A6010, 16 bytes long.
 Data: <`d&#154;3&#237;           > 60 64 9A 33 ED 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001ED339A6100, 16 bytes long.
 Data: <&#208;M&#154;3&#237;           > D0 4D 9A 33 ED 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001ED339A4DD0, 40 bytes long.
 Data: < a&#154;3&#237;   p&#169;j5&#237;   > 00 61 9A 33 ED 01 00 00 70 A9 6A 35 ED 01 00 00 
{262} normal block at 0x000001ED339A6290, 16 bytes long.
 Data: <@d&#154;3&#237;           > 40 64 9A 33 ED 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001ED339A5430, 16 bytes long.
 Data: < d&#154;3&#237;           > 18 64 9A 33 ED 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001ED339A1080, 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 0x000001ED339A5610, 16 bytes long.
 Data: <&#240;c&#154;3&#237;           > F0 63 9A 33 ED 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001ED339A63F0, 992 bytes long.
 Data: < V&#154;3&#237;     &#154;3&#237;   > 10 56 9A 33 ED 01 00 00 80 10 9A 33 ED 01 00 00 
{94} normal block at 0x000001ED339A0C00, 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 0x000001ED3399D7A0, 16 bytes long.
 Data: <`M&#154;3&#237;           > 60 4D 9A 33 ED 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001ED339A4D60, 40 bytes long.
 Data: <&#160;&#215; 3&#237;     &#154;3&#237;   > A0 D7 99 33 ED 01 00 00 00 0C 9A 33 ED 01 00 00 
{71} normal block at 0x000001ED3399DE30, 16 bytes long.
 Data: < &#234;&#227;&#221;&#247;           > 80 EA E3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001ED3399D520, 16 bytes long.
 Data: <@&#233;&#227;&#221;&#247;           > 40 E9 E3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001ED3399D480, 16 bytes long.
 Data: <&#248;W&#224;&#221;&#247;           > F8 57 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001ED3399D390, 16 bytes long.
 Data: <&#216;W&#224;&#221;&#247;           > D8 57 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001ED3399D7F0, 16 bytes long.
 Data: <P &#224;&#221;&#247;           > 50 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001ED3399D4D0, 16 bytes long.
 Data: <0 &#224;&#221;&#247;           > 30 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001ED3399DA20, 16 bytes long.
 Data: <&#224; &#224;&#221;&#247;           > E0 02 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001ED3399DAC0, 16 bytes long.
 Data: <  &#224;&#221;&#247;           > 10 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001ED3399DCF0, 16 bytes long.
 Data: <p &#224;&#221;&#247;           > 70 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001ED3399D160, 16 bytes long.
 Data: < &#192;&#222;&#221;&#247;           > 18 C0 DE DD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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