Task 38582444

Name PFKFB3_A02_A14_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND3283_0
Workunit 31546757
Created 13 Dec 2025, 4:51:41 UTC
Sent 13 Dec 2025, 4:51:48 UTC
Report deadline 18 Dec 2025, 4:51:48 UTC
Received 13 Dec 2025, 20:55:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628467
Run time 13 hours 28 min 24 sec
CPU time 13 hours 28 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 786.77 MB
Peak swap size 12.98 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:26:21 (15416): wrapper (7.9.26016): starting
23:26:21 (15416): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A14_0.pdb
QB_A02_A14_0.xml
QB_A02_A14_equil.pdb
QB_A02_A14.inpcrd
QB_A02_A14_input.yaml
QB_A02_A14_mdlambda.pdb
QB_A02_A14_min.pdb
QB_A02_A14_npt.pdb
QB_A02_A14.pdb
QB_A02_A14.prmtop
QB_A02_A14_sys.xml
QB_A02_A14_therm.pdb
run.bat
run.sh
23:26:23 (15416): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:26:23 (15416): 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
12:52:42 (15416): C:/Windows/system32/cmd.exe exited; CPU time 48504.656250
12:52:42 (15416): 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: 714185067 bytes.
Dumping objects ->
{3835333} normal block at 0x00000228F004C9E0, 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 0x00000228EE3F4DD0, 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 0x00000228EE3F4D60, 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 0x00000228EE3F4CF0, 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 0x00000228EE3F4C10, 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 0x00000228F0095940, 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 0x00000228F00440F0, 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 0x00000228EE3EDDA0, 8 bytes long.
 Data: <  7&#238;(   > 00 00 37 EE 28 02 00 00 
{3834596} normal block at 0x00000228F0043D60, 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 0x00000228EE3ED580, 8 bytes long.
 Data: <&#160;&#213;=&#238;(   > A0 D5 3D EE 28 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000228EE3E1390, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000228EE3E1CC0, 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 0x00000228EE3F5590, 16 bytes long.
 Data: < g?&#238;(           > 88 67 3F EE 28 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000228EE3F5AE0, 16 bytes long.
 Data: <`g?&#238;(           > 60 67 3F EE 28 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000228EE3F0D90, 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 0x00000228EE3F5C20, 16 bytes long.
 Data: <8g?&#238;(           > 38 67 3F EE 28 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000228EE3F5630, 16 bytes long.
 Data: < g?&#238;(           > 10 67 3F EE 28 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000228EE3F6170, 16 bytes long.
 Data: <&#232;f?&#238;(           > E8 66 3F EE 28 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000228EE3F5810, 16 bytes long.
 Data: <&#192;f?&#238;(           > C0 66 3F EE 28 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000228EE3F4EB0, 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 0x00000228EE3F59A0, 16 bytes long.
 Data: <X&#179;=&#238;(           > 58 B3 3D EE 28 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000228EE3F15D0, 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 0x00000228EE3F6080, 16 bytes long.
 Data: <0&#179;=&#238;(           > 30 B3 3D EE 28 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000228EE3F5F90, 16 bytes long.
 Data: < &#179;=&#238;(           > 08 B3 3D EE 28 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000228EE3F5EA0, 16 bytes long.
 Data: <&#224;&#178;=&#238;(           > E0 B2 3D EE 28 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000228EE3F6030, 16 bytes long.
 Data: <&#184;&#178;=&#238;(           > B8 B2 3D EE 28 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000228EE3F5BD0, 16 bytes long.
 Data: < &#178;=&#238;(           > 90 B2 3D EE 28 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000228EE3F5FE0, 16 bytes long.
 Data: <h&#178;=&#238;(           > 68 B2 3D EE 28 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000228EE3F11B0, 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 0x00000228EE3F5E50, 16 bytes long.
 Data: <@&#178;=&#238;(           > 40 B2 3D EE 28 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000228EE3DB240, 320 bytes long.
 Data: <P^?&#238;(   &#176; ?&#238;(   > 50 5E 3F EE 28 02 00 00 B0 11 3F EE 28 02 00 00 
{275} normal block at 0x00000228EE3F5950, 16 bytes long.
 Data: <&#160;f?&#238;(           > A0 66 3F EE 28 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000228EE3F5680, 16 bytes long.
 Data: <xf?&#238;(           > 78 66 3F EE 28 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000228EE3F1510, 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 0x00000228EE3F5A90, 16 bytes long.
 Data: <Pf?&#238;(           > 50 66 3F EE 28 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000228EE3F1810, 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 0x00000228EE3F5770, 16 bytes long.
 Data: < e?&#238;(           > 98 65 3F EE 28 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000228EE3F5E00, 16 bytes long.
 Data: <pe?&#238;(           > 70 65 3F EE 28 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000228EE3F59F0, 16 bytes long.
 Data: <He?&#238;(           > 48 65 3F EE 28 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000228EE3F6210, 16 bytes long.
 Data: < e?&#238;(           > 20 65 3F EE 28 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000228EE3F5A40, 16 bytes long.
 Data: <&#248;d?&#238;(           > F8 64 3F EE 28 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000228EE3F57C0, 16 bytes long.
 Data: <&#208;d?&#238;(           > D0 64 3F EE 28 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000228EE3F5EF0, 16 bytes long.
 Data: < O?&#238;(           > 90 4F 3F EE 28 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000228EE3F4F90, 40 bytes long.
 Data: <&#240;^?&#238;(   @Y	&#240;(   > F0 5E 3F EE 28 02 00 00 40 59 09 F0 28 02 00 00 
{261} normal block at 0x00000228EE3F5B80, 16 bytes long.
 Data: <&#176;d?&#238;(           > B0 64 3F EE 28 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000228EE3F54A0, 16 bytes long.
 Data: < d?&#238;(           > 88 64 3F EE 28 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000228EE3F0AF0, 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 0x00000228EE3F6350, 16 bytes long.
 Data: <`d?&#238;(           > 60 64 3F EE 28 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000228EE3F6460, 992 bytes long.
 Data: <Pc?&#238;(   &#240; ?&#238;(   > 50 63 3F EE 28 02 00 00 F0 0A 3F EE 28 02 00 00 
{93} normal block at 0x00000228EE3F1630, 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 0x00000228EE3ED6C0, 16 bytes long.
 Data: <&#240;&#236;=&#238;(           > F0 EC 3D EE 28 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000228EE3DECF0, 40 bytes long.
 Data: <&#192;&#214;>&#238;(   0 ?&#238;(   > C0 D6 3E EE 28 02 00 00 30 16 3F EE 28 02 00 00 
{70} normal block at 0x00000228EE3ED1C0, 16 bytes long.
 Data: < &#234;&#159;&#209;&#247;           > 80 EA 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000228EE3EDD00, 16 bytes long.
 Data: <@&#233;&#159;&#209;&#247;           > 40 E9 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000228EE3ED350, 16 bytes long.
 Data: <&#248;W&#156;&#209;&#247;           > F8 57 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000228EE3EDDF0, 16 bytes long.
 Data: <&#216;W&#156;&#209;&#247;           > D8 57 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000228EE3ED490, 16 bytes long.
 Data: <P &#156;&#209;&#247;           > 50 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000228EE3EDCB0, 16 bytes long.
 Data: <0 &#156;&#209;&#247;           > 30 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000228EE3EDC60, 16 bytes long.
 Data: <&#224; &#156;&#209;&#247;           > E0 02 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000228EE3EDBC0, 16 bytes long.
 Data: <  &#156;&#209;&#247;           > 10 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000228EE3EDB20, 16 bytes long.
 Data: <p &#156;&#209;&#247;           > 70 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000228EE3ED940, 16 bytes long.
 Data: < &#192;&#154;&#209;&#247;           > 18 C0 9A D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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