Task 38581911

Name PFKFB3_A03_A38_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND8348_0
Workunit 31546304
Created 12 Dec 2025, 17:15:17 UTC
Sent 12 Dec 2025, 17:15:26 UTC
Report deadline 17 Dec 2025, 17:15:26 UTC
Received 13 Dec 2025, 1:59:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 565703
Run time 3 hours 21 min 4 sec
CPU time 3 hours 21 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,584.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 807.60 MB
Peak swap size 13.30 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:39:27 (1477108): wrapper (7.9.26016): starting
23:39:27 (1477108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A38_0.pdb
QB_A03_A38_0.xml
QB_A03_A38_equil.pdb
QB_A03_A38.inpcrd
QB_A03_A38_input.yaml
QB_A03_A38_mdlambda.pdb
QB_A03_A38_min.pdb
QB_A03_A38_npt.pdb
QB_A03_A38.pdb
QB_A03_A38.prmtop
QB_A03_A38_sys.xml
QB_A03_A38_therm.pdb
run.bat
run.sh
23:39:30 (1477108): Library/usr/bin/tar.exe exited; CPU time 0.062500
23:39:30 (1477108): 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
02:57:23 (1477108): C:/Windows/system32/cmd.exe exited; CPU time 12064.234375
02:57:23 (1477108): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 238074891 bytes.
Dumping objects ->
{3835592} normal block at 0x0000025FB0111250, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835581} normal block at 0x0000025FB0110DF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835570} normal block at 0x0000025FB0110D80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835559} normal block at 0x0000025FB01113A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x0000025FB0110D10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835517} normal block at 0x0000025FB01C6A20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835506} normal block at 0x0000025FAE417DD0, 141 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) : {3835503} normal block at 0x0000025FAE3C03C0, 8 bytes long.
 Data: <  3&#174;_   > 00 00 33 AE 5F 02 00 00 
{3834721} normal block at 0x0000025FAE417750, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833989} normal block at 0x0000025FAE3BFF10, 8 bytes long.
 Data: <@&#228;)&#176;_   > 40 E4 29 B0 5F 02 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x0000025FAE3AF090, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x0000025FAE3AAF30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{310} normal block at 0x0000025FAE3BFD80, 16 bytes long.
 Data: <( <&#174;_           > 28 0A 3C AE 5F 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000025FAE3BF8D0, 16 bytes long.
 Data: <  <&#174;_           > 00 0A 3C AE 5F 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000025FAE3BA7D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{307} normal block at 0x0000025FAE3BFA60, 16 bytes long.
 Data: <&#216;	<&#174;_           > D8 09 3C AE 5F 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000025FAE3C0550, 16 bytes long.
 Data: <&#176;	<&#174;_           > B0 09 3C AE 5F 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000025FAE3C00A0, 16 bytes long.
 Data: < 	<&#174;_           > 88 09 3C AE 5F 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000025FAE3C0140, 16 bytes long.
 Data: <`	<&#174;_           > 60 09 3C AE 5F 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000025FAE3BC870, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{302} normal block at 0x0000025FAE3BFF60, 16 bytes long.
 Data: < &#181;:&#174;_           > 08 B5 3A AE 5F 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000025FAE3B9CF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{300} normal block at 0x0000025FAE3C0190, 16 bytes long.
 Data: <&#224;&#180;:&#174;_           > E0 B4 3A AE 5F 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025FAE3BF9C0, 16 bytes long.
 Data: <&#184;&#180;:&#174;_           > B8 B4 3A AE 5F 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025FAE3BF970, 16 bytes long.
 Data: < &#180;:&#174;_           > 90 B4 3A AE 5F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025FAE3BFD30, 16 bytes long.
 Data: <h&#180;:&#174;_           > 68 B4 3A AE 5F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025FAE3C0500, 16 bytes long.
 Data: <@&#180;:&#174;_           > 40 B4 3A AE 5F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025FAE3BFC40, 16 bytes long.
 Data: < &#180;:&#174;_           > 18 B4 3A AE 5F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025FAE3BA110, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{292} normal block at 0x0000025FAE3BFCE0, 16 bytes long.
 Data: <&#240;&#179;:&#174;_           > F0 B3 3A AE 5F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025FAE3AB3F0, 320 bytes long.
 Data: <&#224;&#252;;&#174;_    &#161;;&#174;_   > E0 FC 3B AE 5F 02 00 00 10 A1 3B AE 5F 02 00 00 
{290} normal block at 0x0000025FAE3C04B0, 16 bytes long.
 Data: <@	<&#174;_           > 40 09 3C AE 5F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025FAE3BF880, 16 bytes long.
 Data: < 	<&#174;_           > 18 09 3C AE 5F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025FAE3BAA10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{287} normal block at 0x0000025FAE3C0370, 16 bytes long.
 Data: <&#240; <&#174;_           > F0 08 3C AE 5F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025FAE3BA770, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{285} normal block at 0x0000025FAE3BFC90, 16 bytes long.
 Data: <8 <&#174;_           > 38 08 3C AE 5F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025FAE3C0320, 16 bytes long.
 Data: <  <&#174;_           > 10 08 3C AE 5F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025FAE3C0280, 16 bytes long.
 Data: <&#232; <&#174;_           > E8 07 3C AE 5F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025FAE3C0230, 16 bytes long.
 Data: <&#192; <&#174;_           > C0 07 3C AE 5F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025FAE3BFBA0, 16 bytes long.
 Data: <  <&#174;_           > 98 07 3C AE 5F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025FAE3BFFB0, 16 bytes long.
 Data: <p <&#174;_           > 70 07 3C AE 5F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025FAE3BF830, 16 bytes long.
 Data: < &#200;;&#174;_           > 00 C8 3B AE 5F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025FAE3BC800, 40 bytes long.
 Data: <0&#248;;&#174;_    j &#176;_   > 30 F8 3B AE 5F 02 00 00 20 6A 1C B0 5F 02 00 00 
{276} normal block at 0x0000025FAE3C02D0, 16 bytes long.
 Data: <P <&#174;_           > 50 07 3C AE 5F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025FAE3C0050, 16 bytes long.
 Data: <( <&#174;_           > 28 07 3C AE 5F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025FAE3BA710, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{273} normal block at 0x0000025FAE3C0000, 16 bytes long.
 Data: <  <&#174;_           > 00 07 3C AE 5F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025FAE3C0700, 992 bytes long.
 Data: <  <&#174;_    &#167;;&#174;_   > 00 00 3C AE 5F 02 00 00 10 A7 3B AE 5F 02 00 00 
{108} normal block at 0x0000025FAE3BA830, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{107} normal block at 0x0000025FAE3AD9D0, 16 bytes long.
 Data: <@&#198;;&#174;_           > 40 C6 3B AE 5F 02 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x0000025FAE3BC640, 40 bytes long.
 Data: <&#208;&#217;:&#174;_   0&#168;;&#174;_   > D0 D9 3A AE 5F 02 00 00 30 A8 3B AE 5F 02 00 00 
{85} normal block at 0x0000025FAE3AD3E0, 16 bytes long.
 Data: < &#234;ng&#246;           > 80 EA 6E 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000025FAE3AD340, 16 bytes long.
 Data: <@&#233;ng&#246;           > 40 E9 6E 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000025FAE3AD390, 16 bytes long.
 Data: <&#248;Wkg&#246;           > F8 57 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000025FAE3AD2F0, 16 bytes long.
 Data: <&#216;Wkg&#246;           > D8 57 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000025FAE3ACD00, 16 bytes long.
 Data: <P kg&#246;           > 50 04 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000025FAE3AD200, 16 bytes long.
 Data: <0 kg&#246;           > 30 04 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000025FAE3ACCB0, 16 bytes long.
 Data: <&#224; kg&#246;           > E0 02 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000025FAE3AD6B0, 16 bytes long.
 Data: <  kg&#246;           > 10 04 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000025FAE3AD070, 16 bytes long.
 Data: <p kg&#246;           > 70 04 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000025FAE3AD980, 16 bytes long.
 Data: < &#192;ig&#246;           > 18 C0 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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