Task 38582051

Name PFKFB3_A12_A10_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND4018_1
Workunit 31545596
Created 12 Dec 2025, 19:51:20 UTC
Sent 12 Dec 2025, 19:51:24 UTC
Report deadline 17 Dec 2025, 19:51:24 UTC
Received 13 Dec 2025, 3:30:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 520259
Run time 7 hours 34 min 1 sec
CPU time 7 hours 29 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,449.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 754.26 MB
Peak swap size 3.82 GB
Peak disk usage 4.00 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:55:45 (5860): wrapper (7.9.26016): starting
20:55:45 (5860): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A10_0.pdb
QB_A12_A10_0.xml
QB_A12_A10_equil.pdb
QB_A12_A10.inpcrd
QB_A12_A10_input.yaml
QB_A12_A10_mdlambda.pdb
QB_A12_A10_min.pdb
QB_A12_A10_npt.pdb
QB_A12_A10.pdb
QB_A12_A10.prmtop
QB_A12_A10_sys.xml
QB_A12_A10_therm.pdb
run.bat
run.sh
20:55:47 (5860): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:55:47 (5860): 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
04:28:38 (5860): C:/Windows/system32/cmd.exe exited; CPU time 26989.578125
04:28:38 (5860): 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: 389450507 bytes.
Dumping objects ->
{3835225} normal block at 0x00000209572D7530, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x00000209572D7A70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x00000209572D7A00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x00000209572D74C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x00000209572D7450, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x0000020958F1C2B0, 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) : {3835137} normal block at 0x00000209572CE840, 8 bytes long.
 Data: <  oW	   > 00 00 6F 57 09 02 00 00 
{3833953} normal block at 0x00000209572CE520, 8 bytes long.
 Data: < &#222;+W	   > 10 DE 2B 57 09 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000209572C1D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000209572C21D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000209572D62E0, 16 bytes long.
 Data: < r-W	           > 98 72 2D 57 09 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000209572D5CA0, 16 bytes long.
 Data: <pr-W	           > 70 72 2D 57 09 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000209572D05B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000209572D6510, 16 bytes long.
 Data: <Hr-W	           > 48 72 2D 57 09 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000209572D5C50, 16 bytes long.
 Data: < r-W	           > 20 72 2D 57 09 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000209572D6AB0, 16 bytes long.
 Data: <&#248;q-W	           > F8 71 2D 57 09 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000209572D64C0, 16 bytes long.
 Data: <&#208;q-W	           > D0 71 2D 57 09 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000209572D76F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000209572D6560, 16 bytes long.
 Data: <H ,W	           > 48 0E 2C 57 09 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000209572D0B50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000209572D5CF0, 16 bytes long.
 Data: <  ,W	           > 20 0E 2C 57 09 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000209572D5C00, 16 bytes long.
 Data: <&#248; ,W	           > F8 0D 2C 57 09 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000209572D61F0, 16 bytes long.
 Data: <&#208; ,W	           > D0 0D 2C 57 09 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000209572D6010, 16 bytes long.
 Data: <&#168; ,W	           > A8 0D 2C 57 09 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000209572D5E30, 16 bytes long.
 Data: <  ,W	           > 80 0D 2C 57 09 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000209572D5FC0, 16 bytes long.
 Data: <X ,W	           > 58 0D 2C 57 09 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000209572D0790, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000209572D6100, 16 bytes long.
 Data: <0 ,W	           > 30 0D 2C 57 09 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000209572C0D30, 320 bytes long.
 Data: < a-W	     -W	   > 00 61 2D 57 09 02 00 00 90 07 2D 57 09 02 00 00 
{272} normal block at 0x00000209572D6380, 16 bytes long.
 Data: <&#176;q-W	           > B0 71 2D 57 09 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000209572D6650, 16 bytes long.
 Data: < q-W	           > 88 71 2D 57 09 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000209572D0A30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000209572D5BB0, 16 bytes long.
 Data: <`q-W	           > 60 71 2D 57 09 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000209572D0730, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000209572D6290, 16 bytes long.
 Data: <&#168;p-W	           > A8 70 2D 57 09 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000209572D6150, 16 bytes long.
 Data: < p-W	           > 80 70 2D 57 09 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000209572D6970, 16 bytes long.
 Data: <Xp-W	           > 58 70 2D 57 09 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000209572D6A10, 16 bytes long.
 Data: <0p-W	           > 30 70 2D 57 09 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000209572D5F20, 16 bytes long.
 Data: < p-W	           > 08 70 2D 57 09 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000209572D60B0, 16 bytes long.
 Data: <&#224;o-W	           > E0 6F 2D 57 09 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000209572D6470, 16 bytes long.
 Data: < &#230;+W	           > 00 E6 2B 57 09 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000209572BE600, 40 bytes long.
 Data: <pd-W	   &#176;&#194;&#241;X	   > 70 64 2D 57 09 02 00 00 B0 C2 F1 58 09 02 00 00 
{258} normal block at 0x00000209572D69C0, 16 bytes long.
 Data: <&#192;o-W	           > C0 6F 2D 57 09 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000209572D5D90, 16 bytes long.
 Data: < o-W	           > 98 6F 2D 57 09 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000209572D0430, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000209572D6880, 16 bytes long.
 Data: <po-W	           > 70 6F 2D 57 09 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000209572D6F70, 992 bytes long.
 Data: < h-W	   0 -W	   > 80 68 2D 57 09 02 00 00 30 04 2D 57 09 02 00 00 
{90} normal block at 0x00000209572D0A90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000209572CE4D0, 16 bytes long.
 Data: < &#148;+W	           > 20 94 2B 57 09 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000209572B9420, 40 bytes long.
 Data: <&#208;&#228;,W	     -W	   > D0 E4 2C 57 09 02 00 00 90 0A 2D 57 09 02 00 00 
{67} normal block at 0x00000209572CEBB0, 16 bytes long.
 Data: < &#234;&#232;&#206;&#247;           > 80 EA E8 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000209572CEB60, 16 bytes long.
 Data: <@&#233;&#232;&#206;&#247;           > 40 E9 E8 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000209572CDF80, 16 bytes long.
 Data: <&#248;W&#229;&#206;&#247;           > F8 57 E5 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000209572CE700, 16 bytes long.
 Data: <&#216;W&#229;&#206;&#247;           > D8 57 E5 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000209572CE660, 16 bytes long.
 Data: <P &#229;&#206;&#247;           > 50 04 E5 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000209572CDEE0, 16 bytes long.
 Data: <0 &#229;&#206;&#247;           > 30 04 E5 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000209572CEB10, 16 bytes long.
 Data: <&#224; &#229;&#206;&#247;           > E0 02 E5 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000209572CDDA0, 16 bytes long.
 Data: <  &#229;&#206;&#247;           > 10 04 E5 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000209572CDC60, 16 bytes long.
 Data: <p &#229;&#206;&#247;           > 70 04 E5 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000209572CE8E0, 16 bytes long.
 Data: < &#192;&#227;&#206;&#247;           > 18 C0 E3 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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