Task 38582356

Name PFKFB3_A04_A37_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND7214_0
Workunit 31546681
Created 13 Dec 2025, 2:34:01 UTC
Sent 13 Dec 2025, 2:34:10 UTC
Report deadline 18 Dec 2025, 2:34:10 UTC
Received 13 Dec 2025, 16:32:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632103
Run time 5 hours 53 min 18 sec
CPU time 5 hours 53 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,120.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 768.39 MB
Peak swap size 10.13 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
11:45:09 (11132): wrapper (7.9.26016): starting
11:45:09 (11132): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A37_0.pdb
QB_A04_A37_0.xml
QB_A04_A37_equil.pdb
QB_A04_A37.inpcrd
QB_A04_A37_input.yaml
QB_A04_A37_mdlambda.pdb
QB_A04_A37_min.pdb
QB_A04_A37_npt.pdb
QB_A04_A37.pdb
QB_A04_A37.prmtop
QB_A04_A37_sys.xml
QB_A04_A37_therm.pdb
run.bat
run.sh
11:45:10 (11132): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:45:10 (11132): 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\2\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\2\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
17:26:27 (11132): C:/Windows/system32/cmd.exe exited; CPU time 21198.046875
17:26:27 (11132): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 233544055 bytes.
Dumping objects ->
{3835364} normal block at 0x0000025D3C6B14F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835353} normal block at 0x0000025D3C6B1410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835342} normal block at 0x0000025D3C6B1330, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835331} normal block at 0x0000025D3C6B0920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x0000025D3C6B0C30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835289} normal block at 0x0000025D3C75D260, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x0000025D3C8038C0, 180 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) : {3835275} normal block at 0x0000025D3AA37140, 8 bytes long.
 Data: <  &#160;:]   > 00 00 A0 3A 5D 02 00 00 
{3834622} normal block at 0x0000025D3C802D80, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833977} normal block at 0x0000025D3AA370A0, 8 bytes long.
 Data: <&#176;&#134;{<]   > B0 86 7B 3C 5D 02 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x0000025D3AA426E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000025D3AA37BB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x0000025D3AA43D10, 16 bytes long.
 Data: < J&#164;:]           > 08 4A A4 3A 5D 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000025D3AA43B80, 16 bytes long.
 Data: <&#224;I&#164;:]           > E0 49 A4 3A 5D 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000025D3AA3D750, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x0000025D3AA438B0, 16 bytes long.
 Data: <&#184;I&#164;:]           > B8 49 A4 3A 5D 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000025D3AA43CC0, 16 bytes long.
 Data: < I&#164;:]           > 90 49 A4 3A 5D 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000025D3AA437C0, 16 bytes long.
 Data: <hI&#164;:]           > 68 49 A4 3A 5D 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025D3AA43AE0, 16 bytes long.
 Data: <@I&#164;:]           > 40 49 A4 3A 5D 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025D3AA3BBC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x0000025D3AA43720, 16 bytes long.
 Data: <&#184;&#189;&#162;:]           > B8 BD A2 3A 5D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025D3AA3D0F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x0000025D3AA44620, 16 bytes long.
 Data: < &#189;&#162;:]           > 90 BD A2 3A 5D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025D3AA445D0, 16 bytes long.
 Data: <h&#189;&#162;:]           > 68 BD A2 3A 5D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025D3AA44580, 16 bytes long.
 Data: <@&#189;&#162;:]           > 40 BD A2 3A 5D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025D3AA44670, 16 bytes long.
 Data: < &#189;&#162;:]           > 18 BD A2 3A 5D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025D3AA44530, 16 bytes long.
 Data: <&#240;&#188;&#162;:]           > F0 BC A2 3A 5D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025D3AA44350, 16 bytes long.
 Data: <&#200;&#188;&#162;:]           > C8 BC A2 3A 5D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025D3AA3D1B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x0000025D3AA442B0, 16 bytes long.
 Data: <&#160;&#188;&#162;:]           > A0 BC A2 3A 5D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025D3AA2BCA0, 320 bytes long.
 Data: <&#176;B&#164;:]   &#176;&#209;&#163;:]   > B0 42 A4 3A 5D 02 00 00 B0 D1 A3 3A 5D 02 00 00 
{284} normal block at 0x0000025D3AA44260, 16 bytes long.
 Data: < I&#164;:]           > 20 49 A4 3A 5D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025D3AA443A0, 16 bytes long.
 Data: <&#248;H&#164;:]           > F8 48 A4 3A 5D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025D3AA3D150, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x0000025D3AA44210, 16 bytes long.
 Data: <&#208;H&#164;:]           > D0 48 A4 3A 5D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025D3AA3DB70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x0000025D3AA441C0, 16 bytes long.
 Data: < H&#164;:]           > 18 48 A4 3A 5D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025D3AA44170, 16 bytes long.
 Data: <&#240;G&#164;:]           > F0 47 A4 3A 5D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025D3AA43770, 16 bytes long.
 Data: <&#200;G&#164;:]           > C8 47 A4 3A 5D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025D3AA43B30, 16 bytes long.
 Data: <&#160;G&#164;:]           > A0 47 A4 3A 5D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025D3AA43F40, 16 bytes long.
 Data: <xG&#164;:]           > 78 47 A4 3A 5D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025D3AA43E50, 16 bytes long.
 Data: <PG&#164;:]           > 50 47 A4 3A 5D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025D3AA43EF0, 16 bytes long.
 Data: <&#224;&#186;&#163;:]           > E0 BA A3 3A 5D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025D3AA3BAE0, 40 bytes long.
 Data: <&#240;>&#164;:]   `&#210;u<]   > F0 3E A4 3A 5D 02 00 00 60 D2 75 3C 5D 02 00 00 
{270} normal block at 0x0000025D3AA43810, 16 bytes long.
 Data: <0G&#164;:]           > 30 47 A4 3A 5D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025D3AA44080, 16 bytes long.
 Data: < G&#164;:]           > 08 47 A4 3A 5D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025D3AA3D870, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x0000025D3AA444E0, 16 bytes long.
 Data: <&#224;F&#164;:]           > E0 46 A4 3A 5D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025D3AA446E0, 992 bytes long.
 Data: <&#224;D&#164;:]   p&#216;&#163;:]   > E0 44 A4 3A 5D 02 00 00 70 D8 A3 3A 5D 02 00 00 
{102} normal block at 0x0000025D3AA3CE50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x0000025D3AA370F0, 16 bytes long.
 Data: < &#182;&#163;:]           > 80 B6 A3 3A 5D 02 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x0000025D3AA3B680, 40 bytes long.
 Data: <&#240;p&#163;:]   P&#206;&#163;:]   > F0 70 A3 3A 5D 02 00 00 50 CE A3 3A 5D 02 00 00 
{79} normal block at 0x0000025D3AA366A0, 16 bytes long.
 Data: < &#234; &#165;&#246;           > 80 EA 1F A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000025D3AA36E20, 16 bytes long.
 Data: <@&#233; &#165;&#246;           > 40 E9 1F A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000025D3AA36DD0, 16 bytes long.
 Data: <&#248;W &#165;&#246;           > F8 57 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000025D3AA368D0, 16 bytes long.
 Data: <&#216;W &#165;&#246;           > D8 57 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000025D3AA36FB0, 16 bytes long.
 Data: <P  &#165;&#246;           > 50 04 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000025D3AA36D80, 16 bytes long.
 Data: <0  &#165;&#246;           > 30 04 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000025D3AA36A10, 16 bytes long.
 Data: <&#224;  &#165;&#246;           > E0 02 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000025D3AA371E0, 16 bytes long.
 Data: <   &#165;&#246;           > 10 04 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000025D3AA37280, 16 bytes long.
 Data: <p  &#165;&#246;           > 70 04 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025D3AA36920, 16 bytes long.
 Data: < &#192; &#165;&#246;           > 18 C0 1A A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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