Task 38582600

Name PFKFB3_A13_A36_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND6836_0
Workunit 31546893
Created 13 Dec 2025, 8:00:07 UTC
Sent 13 Dec 2025, 8:00:10 UTC
Report deadline 18 Dec 2025, 8:00:10 UTC
Received 14 Dec 2025, 18:24:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609605
Run time 17 hours 24 min 55 sec
CPU time 17 hours 24 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,683.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 800.35 MB
Peak swap size 5.50 GB
Peak disk usage 4.55 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
11:53:04 (30068): wrapper (7.9.26016): starting
11:53:04 (30068): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A36_0.pdb
QB_A13_A36_0.xml
QB_A13_A36_equil.pdb
QB_A13_A36.inpcrd
QB_A13_A36_input.yaml
QB_A13_A36_mdlambda.pdb
QB_A13_A36_min.pdb
QB_A13_A36_npt.pdb
QB_A13_A36.pdb
QB_A13_A36.prmtop
QB_A13_A36_sys.xml
QB_A13_A36_therm.pdb
run.bat
run.sh
11:53:06 (30068): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:53:06 (30068): 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 'D:\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 'D:\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.
01:40:17 (23856): wrapper (7.9.26016): starting
01:40:17 (23856): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\0\tmp already exists.
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
12:23:08 (23856): C:/Windows/system32/cmd.exe exited; CPU time 59737.953125
12:23:08 (23856): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 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: 1053565946 bytes.
Dumping objects ->
{3850204} normal block at 0x000001482B8B6710, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3850193} normal block at 0x000001482D5E1910, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3850182} normal block at 0x000001482D5E20F0, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3850171} normal block at 0x000001482D5E14F0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3850160} normal block at 0x000001482D5E1C10, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3850129} normal block at 0x000001482B8B6400, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3850116} normal block at 0x000001482B8AE5A0, 8 bytes long.
 Data: <  &#234;+H   > 00 00 EA 2B 48 01 00 00 
{3848646} normal block at 0x000001482B8AEE10, 8 bytes long.
 Data: <&#224;S_-H   > E0 53 5F 2D 48 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001482B8A22A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001482B8A3190, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001482B8B7860, 16 bytes long.
 Data: <&#232;~&#139;+H           > E8 7E 8B 2B 48 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001482B8B7950, 16 bytes long.
 Data: <&#192;~&#139;+H           > C0 7E 8B 2B 48 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001482B8B0E80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001482B8B74F0, 16 bytes long.
 Data: < ~&#139;+H           > 98 7E 8B 2B 48 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001482B8B7400, 16 bytes long.
 Data: <p~&#139;+H           > 70 7E 8B 2B 48 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001482B8B6E60, 16 bytes long.
 Data: <H~&#139;+H           > 48 7E 8B 2B 48 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001482B8B73B0, 16 bytes long.
 Data: < ~&#139;+H           > 20 7E 8B 2B 48 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001482B8B6630, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001482B8B7810, 16 bytes long.
 Data: <&#232;h&#139;+H           > E8 68 8B 2B 48 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001482B8B0F40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001482B8B7180, 16 bytes long.
 Data: <&#192;h&#139;+H           > C0 68 8B 2B 48 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001482B8B6DC0, 16 bytes long.
 Data: < h&#139;+H           > 98 68 8B 2B 48 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001482B8B78B0, 16 bytes long.
 Data: <ph&#139;+H           > 70 68 8B 2B 48 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001482B8B7130, 16 bytes long.
 Data: <Hh&#139;+H           > 48 68 8B 2B 48 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001482B8B6FF0, 16 bytes long.
 Data: < h&#139;+H           > 20 68 8B 2B 48 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001482B8B70E0, 16 bytes long.
 Data: <&#248;g&#139;+H           > F8 67 8B 2B 48 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001482B8B0CA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001482B8B7220, 16 bytes long.
 Data: <&#208;g&#139;+H           > D0 67 8B 2B 48 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001482B8B67D0, 320 bytes long.
 Data: < r&#139;+H   &#160; &#139;+H   > 20 72 8B 2B 48 01 00 00 A0 0C 8B 2B 48 01 00 00 
{277} normal block at 0x000001482B8B76D0, 16 bytes long.
 Data: < ~&#139;+H           > 00 7E 8B 2B 48 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001482B8B7720, 16 bytes long.
 Data: <&#216;}&#139;+H           > D8 7D 8B 2B 48 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001482B8B0760, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001482B8B7090, 16 bytes long.
 Data: <&#176;}&#139;+H           > B0 7D 8B 2B 48 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001482B8B0820, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001482B8B6E10, 16 bytes long.
 Data: <&#248;|&#139;+H           > F8 7C 8B 2B 48 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001482B8B7360, 16 bytes long.
 Data: <&#208;|&#139;+H           > D0 7C 8B 2B 48 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001482B8B7310, 16 bytes long.
 Data: <&#168;|&#139;+H           > A8 7C 8B 2B 48 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001482B8B6CD0, 16 bytes long.
 Data: < |&#139;+H           > 80 7C 8B 2B 48 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001482B8B7270, 16 bytes long.
 Data: <X|&#139;+H           > 58 7C 8B 2B 48 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001482B8B6B40, 16 bytes long.
 Data: <0|&#139;+H           > 30 7C 8B 2B 48 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001482B8B7770, 16 bytes long.
 Data: <Pe&#139;+H           > 50 65 8B 2B 48 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001482B8B6550, 40 bytes long.
 Data: <pw&#139;+H    d&#139;+H   > 70 77 8B 2B 48 01 00 00 00 64 8B 2B 48 01 00 00 
{263} normal block at 0x000001482B8B71D0, 16 bytes long.
 Data: < |&#139;+H           > 10 7C 8B 2B 48 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001482B8B7450, 16 bytes long.
 Data: <&#232;{&#139;+H           > E8 7B 8B 2B 48 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001482B8B11E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001482B8B6F50, 16 bytes long.
 Data: <&#192;{&#139;+H           > C0 7B 8B 2B 48 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001482B8B7BC0, 992 bytes long.
 Data: <Po&#139;+H   &#224; &#139;+H   > 50 6F 8B 2B 48 01 00 00 E0 11 8B 2B 48 01 00 00 
{95} normal block at 0x000001482B8B0700, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001482B8AE280, 16 bytes long.
 Data: < &#241;&#137;+H           > 80 F1 89 2B 48 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001482B89F180, 40 bytes long.
 Data: < &#226;&#138;+H     &#139;+H   > 80 E2 8A 2B 48 01 00 00 00 07 8B 2B 48 01 00 00 
{72} normal block at 0x000001482B8AEAA0, 16 bytes long.
 Data: < &#234;J&#222;&#247;           > 80 EA 4A DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001482B8AE370, 16 bytes long.
 Data: <@&#233;J&#222;&#247;           > 40 E9 4A DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001482B8AEE60, 16 bytes long.
 Data: <&#248;WG&#222;&#247;           > F8 57 47 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001482B8AE690, 16 bytes long.
 Data: <&#216;WG&#222;&#247;           > D8 57 47 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001482B8AE550, 16 bytes long.
 Data: <P G&#222;&#247;           > 50 04 47 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001482B8AE5F0, 16 bytes long.
 Data: <0 G&#222;&#247;           > 30 04 47 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001482B8AEA00, 16 bytes long.
 Data: <&#224; G&#222;&#247;           > E0 02 47 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001482B8AE780, 16 bytes long.
 Data: <  G&#222;&#247;           > 10 04 47 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001482B8AED20, 16 bytes long.
 Data: <p G&#222;&#247;           > 70 04 47 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001482B8AECD0, 16 bytes long.
 Data: < &#192;E&#222;&#247;           > 18 C0 45 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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