Task 38584859

Name PFKFB3_A18_A21_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND1742_1
Workunit 31547955
Created 18 Dec 2025, 4:05:55 UTC
Sent 18 Dec 2025, 4:06:01 UTC
Report deadline 23 Dec 2025, 4:06:01 UTC
Received 18 Dec 2025, 9:41:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645050
Run time 5 hours 27 min 28 sec
CPU time 5 hours 27 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,457.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 806.82 MB
Peak swap size 12.97 GB
Peak disk usage 3.61 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
23:06:48 (20444): wrapper (7.9.26016): starting
23:06:48 (20444): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A21_0.pdb
QB_A18_A21_0.xml
QB_A18_A21_equil.pdb
QB_A18_A21.inpcrd
QB_A18_A21_input.yaml
QB_A18_A21_mdlambda.pdb
QB_A18_A21_min.pdb
QB_A18_A21_npt.pdb
QB_A18_A21.pdb
QB_A18_A21.prmtop
QB_A18_A21_sys.xml
QB_A18_A21_therm.pdb
run.bat
run.sh
23:06:50 (20444): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:06:50 (20444): 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\28\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\28\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.

bzip2: Compressed file ends unexpectedly;
	perhaps it is corrupted?  *Possible* reason follows.
bzip2: No error
	Input file = (stdin), output file = (stdout)

It is possible that the compressed file(s) have become corrupted.
You can use the -tvv option to test integrity of such files.

You can use the `bzip2recover' program to attempt to recover
data from undamaged sections of corrupted files.

tar: Child returned status 2
tar: Error is not recoverable: exiting now
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
04:38:52 (20444): C:/Windows/system32/cmd.exe exited; CPU time 19648.625000
04:38:52 (20444): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 457153491 bytes.
Dumping objects ->
{3835357} normal block at 0x000002EF6A24D060, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835346} normal block at 0x000002EF6A24CEA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835335} normal block at 0x000002EF6A24D0D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835324} normal block at 0x000002EF685847B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835313} normal block at 0x000002EF685846D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835282} normal block at 0x000002EF6A296380, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835269} normal block at 0x000002EF6857DE30, 8 bytes long.
 Data: <  Ph&#239;   > 00 00 50 68 EF 02 00 00 
{3833971} normal block at 0x000002EF6857DA70, 8 bytes long.
 Data: <`&#218;Vh&#239;   > 60 DA 56 68 EF 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000002EF68571350, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002EF68571D00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000002EF68585670, 16 bytes long.
 Data: <&#168;_Xh&#239;           > A8 5F 58 68 EF 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002EF68585BC0, 16 bytes long.
 Data: < _Xh&#239;           > 80 5F 58 68 EF 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002EF68580760, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000002EF685853A0, 16 bytes long.
 Data: <X_Xh&#239;           > 58 5F 58 68 EF 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002EF685851C0, 16 bytes long.
 Data: <0_Xh&#239;           > 30 5F 58 68 EF 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002EF68585850, 16 bytes long.
 Data: < _Xh&#239;           > 08 5F 58 68 EF 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002EF68585B70, 16 bytes long.
 Data: <&#224;^Xh&#239;           > E0 5E 58 68 EF 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002EF685844A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000002EF68584EF0, 16 bytes long.
 Data: <&#184;&#245;Vh&#239;           > B8 F5 56 68 EF 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002EF68580100, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000002EF68585170, 16 bytes long.
 Data: < &#245;Vh&#239;           > 90 F5 56 68 EF 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002EF68585800, 16 bytes long.
 Data: <h&#245;Vh&#239;           > 68 F5 56 68 EF 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002EF68585490, 16 bytes long.
 Data: <@&#245;Vh&#239;           > 40 F5 56 68 EF 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002EF68584E50, 16 bytes long.
 Data: < &#245;Vh&#239;           > 18 F5 56 68 EF 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002EF68585A30, 16 bytes long.
 Data: <&#240;&#244;Vh&#239;           > F0 F4 56 68 EF 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002EF685857B0, 16 bytes long.
 Data: <&#200;&#244;Vh&#239;           > C8 F4 56 68 EF 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002EF6857FFE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000002EF68585710, 16 bytes long.
 Data: <&#160;&#244;Vh&#239;           > A0 F4 56 68 EF 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002EF6856F4A0, 320 bytes long.
 Data: < WXh&#239;   &#224;&#255;Wh&#239;   > 10 57 58 68 EF 02 00 00 E0 FF 57 68 EF 02 00 00 
{281} normal block at 0x000002EF685855D0, 16 bytes long.
 Data: <&#192;^Xh&#239;           > C0 5E 58 68 EF 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002EF685853F0, 16 bytes long.
 Data: < ^Xh&#239;           > 98 5E 58 68 EF 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002EF6857FC80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000002EF68585120, 16 bytes long.
 Data: <p^Xh&#239;           > 70 5E 58 68 EF 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002EF6857F860, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000002EF68584CC0, 16 bytes long.
 Data: <&#184;]Xh&#239;           > B8 5D 58 68 EF 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002EF68585AD0, 16 bytes long.
 Data: < ]Xh&#239;           > 90 5D 58 68 EF 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002EF68585350, 16 bytes long.
 Data: <h]Xh&#239;           > 68 5D 58 68 EF 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002EF68585530, 16 bytes long.
 Data: <@]Xh&#239;           > 40 5D 58 68 EF 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002EF68585760, 16 bytes long.
 Data: < ]Xh&#239;           > 18 5D 58 68 EF 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002EF685859E0, 16 bytes long.
 Data: <&#240;\Xh&#239;           > F0 5C 58 68 EF 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002EF68585B20, 16 bytes long.
 Data: <0DXh&#239;           > 30 44 58 68 EF 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002EF68584430, 40 bytes long.
 Data: < [Xh&#239;    c)j&#239;   > 20 5B 58 68 EF 02 00 00 80 63 29 6A EF 02 00 00 
{267} normal block at 0x000002EF685858A0, 16 bytes long.
 Data: <&#208;\Xh&#239;           > D0 5C 58 68 EF 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002EF68584F90, 16 bytes long.
 Data: <&#168;\Xh&#239;           > A8 5C 58 68 EF 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002EF6857FDA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000002EF68585030, 16 bytes long.
 Data: < \Xh&#239;           > 80 5C 58 68 EF 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002EF68585C80, 992 bytes long.
 Data: <0PXh&#239;   &#160;&#253;Wh&#239;   > 30 50 58 68 EF 02 00 00 A0 FD 57 68 EF 02 00 00 
{99} normal block at 0x000002EF68580700, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000002EF6857DBB0, 16 bytes long.
 Data: < AXh&#239;           > 20 41 58 68 EF 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000002EF68584120, 40 bytes long.
 Data: <&#176;&#219;Wh&#239;     Xh&#239;   > B0 DB 57 68 EF 02 00 00 00 07 58 68 EF 02 00 00 
{76} normal block at 0x000002EF6857D660, 16 bytes long.
 Data: < &#234;c&#222;&#246;           > 80 EA 63 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002EF6857E4C0, 16 bytes long.
 Data: <@&#233;c&#222;&#246;           > 40 E9 63 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002EF6857E1F0, 16 bytes long.
 Data: <&#248;W`&#222;&#246;           > F8 57 60 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002EF6857D9D0, 16 bytes long.
 Data: <&#216;W`&#222;&#246;           > D8 57 60 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002EF6857E470, 16 bytes long.
 Data: <P `&#222;&#246;           > 50 04 60 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002EF6857E2E0, 16 bytes long.
 Data: <0 `&#222;&#246;           > 30 04 60 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002EF6857E0B0, 16 bytes long.
 Data: <&#224; `&#222;&#246;           > E0 02 60 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002EF6857D7F0, 16 bytes long.
 Data: <  `&#222;&#246;           > 10 04 60 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002EF6857DB60, 16 bytes long.
 Data: <p `&#222;&#246;           > 70 04 60 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002EF6857E290, 16 bytes long.
 Data: < &#192;^&#222;&#246;           > 18 C0 5E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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