Task 38581076

Name PFKFB3_A12_A14_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND7145_0
Workunit 31545602
Created 12 Dec 2025, 10:33:12 UTC
Sent 12 Dec 2025, 10:33:24 UTC
Report deadline 17 Dec 2025, 10:33:24 UTC
Received 12 Dec 2025, 21:59:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 495923
Run time 3 hours 52 min 13 sec
CPU time 3 hours 52 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,903.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 808.55 MB
Peak swap size 10.06 GB
Peak disk usage 3.60 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:09:07 (1916): wrapper (7.9.26016): starting
12:09:07 (1916): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A14_0.pdb
QB_A12_A14_0.xml
QB_A12_A14_equil.pdb
QB_A12_A14.inpcrd
QB_A12_A14_input.yaml
QB_A12_A14_mdlambda.pdb
QB_A12_A14_min.pdb
QB_A12_A14_npt.pdb
QB_A12_A14.pdb
QB_A12_A14.prmtop
QB_A12_A14_sys.xml
QB_A12_A14_therm.pdb
run.bat
run.sh
12:09:10 (1916): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:09:10 (1916): 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
15:55:44 (1916): C:/Windows/system32/cmd.exe exited; CPU time 13933.343750
15:55:44 (1916): 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: 302428443 bytes.
Dumping objects ->
{3835285} normal block at 0x0000022EA7F89AD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x0000022EA7F8A320, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835263} normal block at 0x0000022EA7F8A010, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835252} normal block at 0x0000022EA7F8A1D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x0000022EA7F89980, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835210} normal block at 0x0000022EA9C86A30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x0000022EA9C9F220, 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) : {3835196} normal block at 0x0000022EA7F5D880, 8 bytes long.
 Data: <  &#170;&#169;.   > 00 00 AA A9 2E 02 00 00 
{3834577} normal block at 0x0000022EA9C9FDD0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833975} normal block at 0x0000022EA7F5DB00, 8 bytes long.
 Data: <P&#220;&#244;&#167;.   > 50 DC F4 A7 2E 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000022EA7F50DD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000022EA7F52380, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x0000022EA7F664B0, 16 bytes long.
 Data: <&#232;r&#246;&#167;.           > E8 72 F6 A7 2E 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000022EA7F665A0, 16 bytes long.
 Data: <&#192;r&#246;&#167;.           > C0 72 F6 A7 2E 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000022EA7F602E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x0000022EA7F66140, 16 bytes long.
 Data: < r&#246;&#167;.           > 98 72 F6 A7 2E 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000022EA7F66730, 16 bytes long.
 Data: <pr&#246;&#167;.           > 70 72 F6 A7 2E 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022EA7F66B90, 16 bytes long.
 Data: <Hr&#246;&#167;.           > 48 72 F6 A7 2E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022EA7F66410, 16 bytes long.
 Data: < r&#246;&#167;.           > 20 72 F6 A7 2E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022EA7F61FB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x0000022EA7F660A0, 16 bytes long.
 Data: <&#184;&#247;&#244;&#167;.           > B8 F7 F4 A7 2E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022EA7F60280, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x0000022EA7F66050, 16 bytes long.
 Data: < &#247;&#244;&#167;.           > 90 F7 F4 A7 2E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022EA7F66B40, 16 bytes long.
 Data: <h&#247;&#244;&#167;.           > 68 F7 F4 A7 2E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022EA7F66AF0, 16 bytes long.
 Data: <@&#247;&#244;&#167;.           > 40 F7 F4 A7 2E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022EA7F669B0, 16 bytes long.
 Data: < &#247;&#244;&#167;.           > 18 F7 F4 A7 2E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022EA7F66460, 16 bytes long.
 Data: <&#240;&#246;&#244;&#167;.           > F0 F6 F4 A7 2E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022EA7F66780, 16 bytes long.
 Data: <&#200;&#246;&#244;&#167;.           > C8 F6 F4 A7 2E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022EA7F605E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x0000022EA7F666E0, 16 bytes long.
 Data: <&#160;&#246;&#244;&#167;.           > A0 F6 F4 A7 2E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022EA7F4F6A0, 320 bytes long.
 Data: <&#224;f&#246;&#167;.   &#224; &#246;&#167;.   > E0 66 F6 A7 2E 02 00 00 E0 05 F6 A7 2E 02 00 00 
{283} normal block at 0x0000022EA7F66320, 16 bytes long.
 Data: < r&#246;&#167;.           > 00 72 F6 A7 2E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022EA7F66960, 16 bytes long.
 Data: <&#216;q&#246;&#167;.           > D8 71 F6 A7 2E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022EA7F60580, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x0000022EA7F668C0, 16 bytes long.
 Data: <&#176;q&#246;&#167;.           > B0 71 F6 A7 2E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022EA7F604C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x0000022EA7F66A00, 16 bytes long.
 Data: <&#248;p&#246;&#167;.           > F8 70 F6 A7 2E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022EA7F661E0, 16 bytes long.
 Data: <&#208;p&#246;&#167;.           > D0 70 F6 A7 2E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022EA7F66550, 16 bytes long.
 Data: <&#168;p&#246;&#167;.           > A8 70 F6 A7 2E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022EA7F66230, 16 bytes long.
 Data: < p&#246;&#167;.           > 80 70 F6 A7 2E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022EA7F66190, 16 bytes long.
 Data: <Xp&#246;&#167;.           > 58 70 F6 A7 2E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022EA7F66A50, 16 bytes long.
 Data: <0p&#246;&#167;.           > 30 70 F6 A7 2E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022EA7F66D20, 16 bytes long.
 Data: < $&#246;&#167;.           > 10 24 F6 A7 2E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022EA7F62410, 40 bytes long.
 Data: < m&#246;&#167;.   0j&#200;&#169;.   > 20 6D F6 A7 2E 02 00 00 30 6A C8 A9 2E 02 00 00 
{269} normal block at 0x0000022EA7F66690, 16 bytes long.
 Data: < p&#246;&#167;.           > 10 70 F6 A7 2E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022EA7F66F50, 16 bytes long.
 Data: <&#232;o&#246;&#167;.           > E8 6F F6 A7 2E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022EA7F5FF80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x0000022EA7F66D70, 16 bytes long.
 Data: <&#192;o&#246;&#167;.           > C0 6F F6 A7 2E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022EA7F66FC0, 992 bytes long.
 Data: <pm&#246;&#167;.    &#255;&#245;&#167;.   > 70 6D F6 A7 2E 02 00 00 80 FF F5 A7 2E 02 00 00 
{101} normal block at 0x0000022EA7F5FEC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x0000022EA7F5E050, 16 bytes long.
 Data: <&#192;"&#246;&#167;.           > C0 22 F6 A7 2E 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x0000022EA7F622C0, 40 bytes long.
 Data: <P&#224;&#245;&#167;.   &#192;&#254;&#245;&#167;.   > 50 E0 F5 A7 2E 02 00 00 C0 FE F5 A7 2E 02 00 00 
{78} normal block at 0x0000022EA7F5E410, 16 bytes long.
 Data: < &#234;H&#218;&#247;           > 80 EA 48 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000022EA7F5DAB0, 16 bytes long.
 Data: <@&#233;H&#218;&#247;           > 40 E9 48 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000022EA7F5D7E0, 16 bytes long.
 Data: <&#248;WE&#218;&#247;           > F8 57 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000022EA7F5E3C0, 16 bytes long.
 Data: <&#216;WE&#218;&#247;           > D8 57 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000022EA7F5D790, 16 bytes long.
 Data: <P E&#218;&#247;           > 50 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000022EA7F5E140, 16 bytes long.
 Data: <0 E&#218;&#247;           > 30 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000022EA7F5D740, 16 bytes long.
 Data: <&#224; E&#218;&#247;           > E0 02 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022EA7F5E0F0, 16 bytes long.
 Data: <  E&#218;&#247;           > 10 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022EA7F5E370, 16 bytes long.
 Data: <p E&#218;&#247;           > 70 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022EA7F5E320, 16 bytes long.
 Data: < &#192;C&#218;&#247;           > 18 C0 43 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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