Task 38583140

Name PFKFB3_A12_A10_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND3849_0
Workunit 31547326
Created 13 Dec 2025, 20:14:45 UTC
Sent 13 Dec 2025, 20:14:47 UTC
Report deadline 18 Dec 2025, 20:14:47 UTC
Received 14 Dec 2025, 1:53:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642492
Run time 3 hours 40 min 37 sec
CPU time 3 hours 12 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,387.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 797.14 MB
Peak swap size 8.61 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:12:28 (4684): wrapper (7.9.26016): starting
23:12:28 (4684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A10_0.pdb
QB_A12_A10_0.xml
QB_A12_A10_equil.pdb
QB_A12_A10.inpcrd
QB_A12_A10_input.yaml
QB_A12_A10_mdlambda.pdb
QB_A12_A10_min.pdb
QB_A12_A10_npt.pdb
QB_A12_A10.pdb
QB_A12_A10.prmtop
QB_A12_A10_sys.xml
QB_A12_A10_therm.pdb
run.bat
run.sh
23:12:29 (4684): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:12:29 (4684): 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
02:52:25 (4684): C:/Windows/system32/cmd.exe exited; CPU time 11555.593750
02:52:25 (4684): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 173681987 bytes.
Dumping objects ->
{3835225} normal block at 0x000001DFD8574FF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001DFD8574F80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000001DFD8574F10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x000001DFD8574EA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000001DFD85750D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x000001DFDA33AD80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000001DFDA2E3640, 235 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) : {3835136} normal block at 0x000001DFD856DF00, 8 bytes long.
 Data: <  T&#216;&#223;   > 00 00 54 D8 DF 01 00 00 
{3834543} normal block at 0x000001DFDA2E3B00, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001DFD856D690, 8 bytes long.
 Data: <&#240;&#213;U&#216;&#223;   > F0 D5 55 D8 DF 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001DFD85613E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DFD8561920, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001DFD8576160, 16 bytes long.
 Data: <&#168;iW&#216;&#223;           > A8 69 57 D8 DF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DFD85764D0, 16 bytes long.
 Data: < iW&#216;&#223;           > 80 69 57 D8 DF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DFD85709C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001DFD8575DF0, 16 bytes long.
 Data: <XiW&#216;&#223;           > 58 69 57 D8 DF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DFD8576110, 16 bytes long.
 Data: <0iW&#216;&#223;           > 30 69 57 D8 DF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DFD8575BC0, 16 bytes long.
 Data: < iW&#216;&#223;           > 08 69 57 D8 DF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DFD8576520, 16 bytes long.
 Data: <&#224;hW&#216;&#223;           > E0 68 57 D8 DF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DFD8574C70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001DFD8576020, 16 bytes long.
 Data: <H&#241;U&#216;&#223;           > 48 F1 55 D8 DF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DFD8570AE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001DFD8575A30, 16 bytes long.
 Data: < &#241;U&#216;&#223;           > 20 F1 55 D8 DF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DFD8575D50, 16 bytes long.
 Data: <&#248;&#240;U&#216;&#223;           > F8 F0 55 D8 DF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DFD8576250, 16 bytes long.
 Data: <&#208;&#240;U&#216;&#223;           > D0 F0 55 D8 DF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DFD85759E0, 16 bytes long.
 Data: <&#168;&#240;U&#216;&#223;           > A8 F0 55 D8 DF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DFD8575F80, 16 bytes long.
 Data: < &#240;U&#216;&#223;           > 80 F0 55 D8 DF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DFD8575F30, 16 bytes long.
 Data: <X&#240;U&#216;&#223;           > 58 F0 55 D8 DF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DFD8570D20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001DFD8575EE0, 16 bytes long.
 Data: <0&#240;U&#216;&#223;           > 30 F0 55 D8 DF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DFD855F030, 320 bytes long.
 Data: <&#224;^W&#216;&#223;     W&#216;&#223;   > E0 5E 57 D8 DF 01 00 00 20 0D 57 D8 DF 01 00 00 
{268} normal block at 0x000001DFD85761B0, 16 bytes long.
 Data: <&#192;hW&#216;&#223;           > C0 68 57 D8 DF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DFD85762A0, 16 bytes long.
 Data: < hW&#216;&#223;           > 98 68 57 D8 DF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DFD85717A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001DFD8576200, 16 bytes long.
 Data: <phW&#216;&#223;           > 70 68 57 D8 DF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DFD85716E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001DFD8575A80, 16 bytes long.
 Data: <&#184;gW&#216;&#223;           > B8 67 57 D8 DF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DFD8575D00, 16 bytes long.
 Data: < gW&#216;&#223;           > 90 67 57 D8 DF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DFD8575C60, 16 bytes long.
 Data: <hgW&#216;&#223;           > 68 67 57 D8 DF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DFD85760C0, 16 bytes long.
 Data: <@gW&#216;&#223;           > 40 67 57 D8 DF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DFD8575FD0, 16 bytes long.
 Data: < gW&#216;&#223;           > 18 67 57 D8 DF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DFD85762F0, 16 bytes long.
 Data: <&#240;fW&#216;&#223;           > F0 66 57 D8 DF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DFD8575DA0, 16 bytes long.
 Data: <&#176;QW&#216;&#223;           > B0 51 57 D8 DF 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DFD85751B0, 40 bytes long.
 Data: <&#160;]W&#216;&#223;    &#173;3&#218;&#223;   > A0 5D 57 D8 DF 01 00 00 80 AD 33 DA DF 01 00 00 
{254} normal block at 0x000001DFD8575B70, 16 bytes long.
 Data: <&#208;fW&#216;&#223;           > D0 66 57 D8 DF 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001DFD8575850, 16 bytes long.
 Data: <&#168;fW&#216;&#223;           > A8 66 57 D8 DF 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001DFD8570A80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001DFD8575B20, 16 bytes long.
 Data: < fW&#216;&#223;           > 80 66 57 D8 DF 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001DFD8576680, 992 bytes long.
 Data: < [W&#216;&#223;     W&#216;&#223;   > 20 5B 57 D8 DF 01 00 00 80 0A 57 D8 DF 01 00 00 
{86} normal block at 0x000001DFD8571080, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001DFD856D280, 16 bytes long.
 Data: <&#192;&#236;U&#216;&#223;           > C0 EC 55 D8 DF 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001DFD855ECC0, 40 bytes long.
 Data: < &#210;V&#216;&#223;     W&#216;&#223;   > 80 D2 56 D8 DF 01 00 00 80 10 57 D8 DF 01 00 00 
{63} normal block at 0x000001DFD856DE10, 16 bytes long.
 Data: < &#234;( &#246;           > 80 EA 28 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DFD856D3C0, 16 bytes long.
 Data: <@&#233;( &#246;           > 40 E9 28 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DFD856DEB0, 16 bytes long.
 Data: <&#248;W% &#246;           > F8 57 25 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DFD856D960, 16 bytes long.
 Data: <&#216;W% &#246;           > D8 57 25 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DFD856DB90, 16 bytes long.
 Data: <P % &#246;           > 50 04 25 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DFD856D4B0, 16 bytes long.
 Data: <0 % &#246;           > 30 04 25 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001DFD856DA00, 16 bytes long.
 Data: <&#224; % &#246;           > E0 02 25 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001DFD856DBE0, 16 bytes long.
 Data: <  % &#246;           > 10 04 25 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001DFD856D9B0, 16 bytes long.
 Data: <p % &#246;           > 70 04 25 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001DFD856D050, 16 bytes long.
 Data: < &#192;# &#246;           > 18 C0 23 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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