Task 38581270

Name PFKFB3_A39_A10_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND5145_0
Workunit 31545796
Created 12 Dec 2025, 10:41:43 UTC
Sent 12 Dec 2025, 10:41:46 UTC
Report deadline 17 Dec 2025, 10:41:46 UTC
Received 14 Dec 2025, 8:40:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 523478
Run time 17 hours 33 min 22 sec
CPU time 16 hours 54 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,370.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 721.91 MB
Peak swap size 3.83 GB
Peak disk usage 4.08 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:07:20 (1180): wrapper (7.9.26016): starting
16:07:20 (1180): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A10_0.pdb
QB_A39_A10_0.xml
QB_A39_A10_equil.pdb
QB_A39_A10.inpcrd
QB_A39_A10_input.yaml
QB_A39_A10_mdlambda.pdb
QB_A39_A10_min.pdb
QB_A39_A10_npt.pdb
QB_A39_A10.pdb
QB_A39_A10.prmtop
QB_A39_A10_sys.xml
QB_A39_A10_therm.pdb
run.bat
run.sh
16:07:34 (1180): Library/usr/bin/tar.exe exited; CPU time 0.515625
16:07:34 (1180): 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
09:39:21 (1180): C:/Windows/system32/cmd.exe exited; CPU time 60859.328125
09:39:22 (1180): called boinc_finish(0)
0 bytes in 0 Free Blocks.
626 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: 778640937 bytes.
Dumping objects ->
{3835228} normal block at 0x000002AA40CE6580, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x000002AA40CE6270, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000002AA40CE60B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835195} normal block at 0x000002AA40CE5FD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000002AA40CE6190, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835153} normal block at 0x000002AA427DB3A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x000002AA42762DD0, 185 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) : {3835139} normal block at 0x000002AA40CB6FE0, 8 bytes long.
 Data: <  &#198;@&#170;   > 00 00 C6 40 AA 02 00 00 
{3834542} normal block at 0x000002AA427621D0, 185 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000002AA40CB6E50, 8 bytes long.
 Data: <&#224;&#170;&#202;@&#170;   > E0 AA CA 40 AA 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002AA40CC1140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AA40CBC3D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000002AA40CC1F50, 16 bytes long.
 Data: <&#232;7&#204;@&#170;           > E8 37 CC 40 AA 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AA40CC2590, 16 bytes long.
 Data: <&#192;7&#204;@&#170;           > C0 37 CC 40 AA 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002AA40CBCC30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000002AA40CC2D60, 16 bytes long.
 Data: < 7&#204;@&#170;           > 98 37 CC 40 AA 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002AA40CC2680, 16 bytes long.
 Data: <p7&#204;@&#170;           > 70 37 CC 40 AA 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002AA40CC2400, 16 bytes long.
 Data: <H7&#204;@&#170;           > 48 37 CC 40 AA 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AA40CC2D10, 16 bytes long.
 Data: < 7&#204;@&#170;           > 20 37 CC 40 AA 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AA40CBB380, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000002AA40CC2CC0, 16 bytes long.
 Data: <h&#195;&#203;@&#170;           > 68 C3 CB 40 AA 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AA40CBCED0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000002AA40CC2C20, 16 bytes long.
 Data: <@&#195;&#203;@&#170;           > 40 C3 CB 40 AA 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002AA40CC28B0, 16 bytes long.
 Data: < &#195;&#203;@&#170;           > 18 C3 CB 40 AA 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002AA40CC2270, 16 bytes long.
 Data: <&#240;&#194;&#203;@&#170;           > F0 C2 CB 40 AA 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AA40CC1FF0, 16 bytes long.
 Data: <&#200;&#194;&#203;@&#170;           > C8 C2 CB 40 AA 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AA40CC2860, 16 bytes long.
 Data: <&#160;&#194;&#203;@&#170;           > A0 C2 CB 40 AA 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AA40CC2AE0, 16 bytes long.
 Data: <x&#194;&#203;@&#170;           > 78 C2 CB 40 AA 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002AA40CBC510, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000002AA40CC2A40, 16 bytes long.
 Data: <P&#194;&#203;@&#170;           > 50 C2 CB 40 AA 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002AA40CBC250, 320 bytes long.
 Data: <@*&#204;@&#170;    &#197;&#203;@&#170;   > 40 2A CC 40 AA 02 00 00 10 C5 CB 40 AA 02 00 00 
{269} normal block at 0x000002AA40CC2B30, 16 bytes long.
 Data: < 7&#204;@&#170;           > 00 37 CC 40 AA 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AA40CC2360, 16 bytes long.
 Data: <&#216;6&#204;@&#170;           > D8 36 CC 40 AA 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AA40CBD290, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000002AA40CC2310, 16 bytes long.
 Data: <&#176;6&#204;@&#170;           > B0 36 CC 40 AA 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002AA40CBCBD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000002AA40CC2900, 16 bytes long.
 Data: <&#248;5&#204;@&#170;           > F8 35 CC 40 AA 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AA40CC2810, 16 bytes long.
 Data: <&#208;5&#204;@&#170;           > D0 35 CC 40 AA 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002AA40CC2B80, 16 bytes long.
 Data: <&#168;5&#204;@&#170;           > A8 35 CC 40 AA 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002AA40CC2220, 16 bytes long.
 Data: < 5&#204;@&#170;           > 80 35 CC 40 AA 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002AA40CC21D0, 16 bytes long.
 Data: <X5&#204;@&#170;           > 58 35 CC 40 AA 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002AA40CC2C70, 16 bytes long.
 Data: <05&#204;@&#170;           > 30 35 CC 40 AA 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002AA40CC29F0, 16 bytes long.
 Data: < &#183;&#203;@&#170;           > 00 B7 CB 40 AA 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002AA40CBB700, 40 bytes long.
 Data: <&#240;)&#204;@&#170;   &#160;&#179;}B&#170;   > F0 29 CC 40 AA 02 00 00 A0 B3 7D 42 AA 02 00 00 
{255} normal block at 0x000002AA40CC29A0, 16 bytes long.
 Data: < 5&#204;@&#170;           > 10 35 CC 40 AA 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002AA40CC2950, 16 bytes long.
 Data: <&#232;4&#204;@&#170;           > E8 34 CC 40 AA 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002AA40CBC870, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000002AA40CC24F0, 16 bytes long.
 Data: <&#192;4&#204;@&#170;           > C0 34 CC 40 AA 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002AA40CC34C0, 992 bytes long.
 Data: <&#240;$&#204;@&#170;   p&#200;&#203;@&#170;   > F0 24 CC 40 AA 02 00 00 70 C8 CB 40 AA 02 00 00 
{87} normal block at 0x000002AA40CBC930, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000002AA40CB6E00, 16 bytes long.
 Data: < &#182;&#203;@&#170;           > 20 B6 CB 40 AA 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002AA40CBB620, 40 bytes long.
 Data: < n&#203;@&#170;   0&#201;&#203;@&#170;   > 00 6E CB 40 AA 02 00 00 30 C9 CB 40 AA 02 00 00 
{64} normal block at 0x000002AA40CB6BD0, 16 bytes long.
 Data: < &#234;&#241;!&#246;           > 80 EA F1 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AA40CB6F90, 16 bytes long.
 Data: <@&#233;&#241;!&#246;           > 40 E9 F1 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AA40CB6D60, 16 bytes long.
 Data: <&#248;W&#238;!&#246;           > F8 57 EE 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002AA40CB6CC0, 16 bytes long.
 Data: <&#216;W&#238;!&#246;           > D8 57 EE 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002AA40CB6D10, 16 bytes long.
 Data: <P &#238;!&#246;           > 50 04 EE 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002AA40CB6B80, 16 bytes long.
 Data: <0 &#238;!&#246;           > 30 04 EE 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002AA40CB6C20, 16 bytes long.
 Data: <&#224; &#238;!&#246;           > E0 02 EE 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002AA40CB7120, 16 bytes long.
 Data: <  &#238;!&#246;           > 10 04 EE 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002AA40CB6EA0, 16 bytes long.
 Data: <p &#238;!&#246;           > 70 04 EE 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002AA40CB6DB0, 16 bytes long.
 Data: < &#192;&#236;!&#246;           > 18 C0 EC 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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