Task 38581218

Name PFKFB3_A27_A21_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND0495_0
Workunit 31545744
Created 12 Dec 2025, 10:39:23 UTC
Sent 12 Dec 2025, 10:39:28 UTC
Report deadline 17 Dec 2025, 10:39:28 UTC
Received 13 Dec 2025, 8:38:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615763
Run time 8 hours 45 min 17 sec
CPU time 8 hours 45 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,254.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 780.28 MB
Peak swap size 7.14 GB
Peak disk usage 3.64 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:39:16 (11220): wrapper (7.9.26016): starting
14:39:16 (11220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A21_0.pdb
QB_A27_A21_0.xml
QB_A27_A21_equil.pdb
QB_A27_A21.inpcrd
QB_A27_A21_input.yaml
QB_A27_A21_mdlambda.pdb
QB_A27_A21_min.pdb
QB_A27_A21_npt.pdb
QB_A27_A21.pdb
QB_A27_A21.prmtop
QB_A27_A21_sys.xml
QB_A27_A21_therm.pdb
run.bat
run.sh
14:39:19 (11220): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:39:19 (11220): 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\11\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\11\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
00:36:58 (11220): C:/Windows/system32/cmd.exe exited; CPU time 31517.546875
00:36:58 (11220): 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: 479225373 bytes.
Dumping objects ->
{3835333} normal block at 0x000002DAF704FBD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835322} normal block at 0x000002DAF5464770, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x000002DAF5464D90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835300} normal block at 0x000002DAF5464E70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x000002DAF5464E00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835258} normal block at 0x000002DAF70C6D00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x000002DAF70D9ED0, 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) : {3835244} normal block at 0x000002DAF545D480, 8 bytes long.
 Data: <  @&#245;&#218;   > 00 00 40 F5 DA 02 00 00 
{3834596} normal block at 0x000002DAF6FDEBD0, 235 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 0x000002DAF545D8E0, 8 bytes long.
 Data: < &#213;D&#245;&#218;   > 90 D5 44 F5 DA 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002DAF5451390, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002DAF5451D50, 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 0x000002DAF54655B0, 16 bytes long.
 Data: <hfF&#245;&#218;           > 68 66 46 F5 DA 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002DAF5465FB0, 16 bytes long.
 Data: <@fF&#245;&#218;           > 40 66 46 F5 DA 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002DAF5460AF0, 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 0x000002DAF5465920, 16 bytes long.
 Data: < fF&#245;&#218;           > 18 66 46 F5 DA 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002DAF5465D30, 16 bytes long.
 Data: <&#240;eF&#245;&#218;           > F0 65 46 F5 DA 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002DAF54658D0, 16 bytes long.
 Data: <&#200;eF&#245;&#218;           > C8 65 46 F5 DA 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002DAF5465A10, 16 bytes long.
 Data: <&#160;eF&#245;&#218;           > A0 65 46 F5 DA 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002DAF54648C0, 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 0x000002DAF5465CE0, 16 bytes long.
 Data: <h&#191;D&#245;&#218;           > 68 BF 44 F5 DA 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002DAF54614B0, 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 0x000002DAF5465F10, 16 bytes long.
 Data: <@&#191;D&#245;&#218;           > 40 BF 44 F5 DA 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002DAF5465DD0, 16 bytes long.
 Data: < &#191;D&#245;&#218;           > 18 BF 44 F5 DA 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002DAF5465880, 16 bytes long.
 Data: <&#240;&#190;D&#245;&#218;           > F0 BE 44 F5 DA 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002DAF54659C0, 16 bytes long.
 Data: <&#200;&#190;D&#245;&#218;           > C8 BE 44 F5 DA 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002DAF5465380, 16 bytes long.
 Data: <&#160;&#190;D&#245;&#218;           > A0 BE 44 F5 DA 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002DAF54661E0, 16 bytes long.
 Data: <x&#190;D&#245;&#218;           > 78 BE 44 F5 DA 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002DAF5460FD0, 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 0x000002DAF54656F0, 16 bytes long.
 Data: <P&#190;D&#245;&#218;           > 50 BE 44 F5 DA 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002DAF544BE50, 320 bytes long.
 Data: <&#240;VF&#245;&#218;   &#208; F&#245;&#218;   > F0 56 46 F5 DA 02 00 00 D0 0F 46 F5 DA 02 00 00 
{275} normal block at 0x000002DAF5465600, 16 bytes long.
 Data: < eF&#245;&#218;           > 80 65 46 F5 DA 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002DAF5466140, 16 bytes long.
 Data: <XeF&#245;&#218;           > 58 65 46 F5 DA 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002DAF5460F70, 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 0x000002DAF54657E0, 16 bytes long.
 Data: <0eF&#245;&#218;           > 30 65 46 F5 DA 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002DAF5460C70, 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 0x000002DAF5465830, 16 bytes long.
 Data: <xdF&#245;&#218;           > 78 64 46 F5 DA 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002DAF5465C90, 16 bytes long.
 Data: <PdF&#245;&#218;           > 50 64 46 F5 DA 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002DAF54656A0, 16 bytes long.
 Data: <(dF&#245;&#218;           > 28 64 46 F5 DA 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002DAF5465790, 16 bytes long.
 Data: < dF&#245;&#218;           > 00 64 46 F5 DA 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002DAF5465510, 16 bytes long.
 Data: <&#216;cF&#245;&#218;           > D8 63 46 F5 DA 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002DAF5465EC0, 16 bytes long.
 Data: <&#176;cF&#245;&#218;           > B0 63 46 F5 DA 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002DAF5465740, 16 bytes long.
 Data: <@LF&#245;&#218;           > 40 4C 46 F5 DA 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002DAF5464C40, 40 bytes long.
 Data: <@WF&#245;&#218;    m &#247;&#218;   > 40 57 46 F5 DA 02 00 00 00 6D 0C F7 DA 02 00 00 
{261} normal block at 0x000002DAF5465BF0, 16 bytes long.
 Data: < cF&#245;&#218;           > 90 63 46 F5 DA 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002DAF5465B50, 16 bytes long.
 Data: <hcF&#245;&#218;           > 68 63 46 F5 DA 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002DAF5461210, 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 0x000002DAF5465650, 16 bytes long.
 Data: <@cF&#245;&#218;           > 40 63 46 F5 DA 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002DAF5466340, 992 bytes long.
 Data: <PVF&#245;&#218;     F&#245;&#218;   > 50 56 46 F5 DA 02 00 00 10 12 46 F5 DA 02 00 00 
{93} normal block at 0x000002DAF5461390, 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 0x000002DAF545D430, 16 bytes long.
 Data: < &#236;D&#245;&#218;           > 90 EC 44 F5 DA 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002DAF544EC90, 40 bytes long.
 Data: <0&#212;E&#245;&#218;     F&#245;&#218;   > 30 D4 45 F5 DA 02 00 00 90 13 46 F5 DA 02 00 00 
{70} normal block at 0x000002DAF545D7F0, 16 bytes long.
 Data: < &#234;M$&#246;           > 80 EA 4D 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002DAF545D200, 16 bytes long.
 Data: <@&#233;M$&#246;           > 40 E9 4D 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002DAF545D7A0, 16 bytes long.
 Data: <&#248;WJ$&#246;           > F8 57 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002DAF545DD40, 16 bytes long.
 Data: <&#216;WJ$&#246;           > D8 57 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002DAF545DE30, 16 bytes long.
 Data: <P J$&#246;           > 50 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002DAF545D840, 16 bytes long.
 Data: <0 J$&#246;           > 30 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002DAF545D750, 16 bytes long.
 Data: <&#224; J$&#246;           > E0 02 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002DAF545D340, 16 bytes long.
 Data: <  J$&#246;           > 10 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002DAF545CF80, 16 bytes long.
 Data: <p J$&#246;           > 70 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002DAF545DED0, 16 bytes long.
 Data: < &#192;H$&#246;           > 18 C0 48 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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