Task 38583587

Name PFKFB3_A12_A20_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND4146_0
Workunit 31547683
Created 14 Dec 2025, 9:39:18 UTC
Sent 14 Dec 2025, 9:39:21 UTC
Report deadline 19 Dec 2025, 9:39:21 UTC
Received 14 Dec 2025, 18:26:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643031
Run time 8 hours 36 min 50 sec
CPU time 8 hours 33 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,746.25 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 771.79 MB
Peak swap size 8.48 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:46:12 (2268): wrapper (7.9.26016): starting
10:46:12 (2268): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A20_0.pdb
QB_A12_A20_0.xml
QB_A12_A20_equil.pdb
QB_A12_A20.inpcrd
QB_A12_A20_input.yaml
QB_A12_A20_mdlambda.pdb
QB_A12_A20_min.pdb
QB_A12_A20_npt.pdb
QB_A12_A20.pdb
QB_A12_A20.prmtop
QB_A12_A20_sys.xml
QB_A12_A20_therm.pdb
run.bat
run.sh
10:46:14 (2268): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:46:14 (2268): 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
19:22:07 (2268): C:/Windows/system32/cmd.exe exited; CPU time 30809.750000
19:22:07 (2268): 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: 507483095 bytes.
Dumping objects ->
{3835437} normal block at 0x0000026E3A854B00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835426} normal block at 0x0000026E3A854A90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835415} normal block at 0x0000026E3A854940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835404} normal block at 0x0000026E3A854A20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835393} normal block at 0x0000026E3A854B70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835362} normal block at 0x0000026E3C4C5100, 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) : {3835349} normal block at 0x0000026E3A84DBA0, 8 bytes long.
 Data: <  }:n   > 00 00 7D 3A 6E 02 00 00 
{3833945} normal block at 0x0000026E3A84DB50, 8 bytes long.
 Data: <&#176;&#212;&#131;:n   > B0 D4 83 3A 6E 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000026E3A840B40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026E3A841B60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000026E3A8556C0, 16 bytes long.
 Data: < e&#133;:n           > 98 65 85 3A 6E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026E3A855FD0, 16 bytes long.
 Data: <pe&#133;:n           > 70 65 85 3A 6E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026E3A8515A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000026E3A855BC0, 16 bytes long.
 Data: <He&#133;:n           > 48 65 85 3A 6E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026E3A856020, 16 bytes long.
 Data: < e&#133;:n           > 20 65 85 3A 6E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026E3A855DF0, 16 bytes long.
 Data: <&#248;d&#133;:n           > F8 64 85 3A 6E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026E3A855B20, 16 bytes long.
 Data: <&#208;d&#133;:n           > D0 64 85 3A 6E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026E3A854C50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000026E3A856200, 16 bytes long.
 Data: <h&#178;&#131;:n           > 68 B2 83 3A 6E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026E3A8507C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000026E3A855B70, 16 bytes long.
 Data: <@&#178;&#131;:n           > 40 B2 83 3A 6E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026E3A855AD0, 16 bytes long.
 Data: < &#178;&#131;:n           > 18 B2 83 3A 6E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026E3A855300, 16 bytes long.
 Data: <&#240;&#177;&#131;:n           > F0 B1 83 3A 6E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026E3A855F30, 16 bytes long.
 Data: <&#200;&#177;&#131;:n           > C8 B1 83 3A 6E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026E3A8558F0, 16 bytes long.
 Data: <&#160;&#177;&#131;:n           > A0 B1 83 3A 6E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026E3A8561B0, 16 bytes long.
 Data: <x&#177;&#131;:n           > 78 B1 83 3A 6E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026E3A851420, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000026E3A855EE0, 16 bytes long.
 Data: <P&#177;&#131;:n           > 50 B1 83 3A 6E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026E3A83B150, 320 bytes long.
 Data: <&#224;^&#133;:n     &#133;:n   > E0 5E 85 3A 6E 02 00 00 20 14 85 3A 6E 02 00 00 
{268} normal block at 0x0000026E3A855670, 16 bytes long.
 Data: <&#176;d&#133;:n           > B0 64 85 3A 6E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026E3A855620, 16 bytes long.
 Data: < d&#133;:n           > 88 64 85 3A 6E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026E3A850DC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000026E3A855800, 16 bytes long.
 Data: <`d&#133;:n           > 60 64 85 3A 6E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026E3A850B80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000026E3A855350, 16 bytes long.
 Data: <&#168;c&#133;:n           > A8 63 85 3A 6E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026E3A855940, 16 bytes long.
 Data: < c&#133;:n           > 80 63 85 3A 6E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026E3A8558A0, 16 bytes long.
 Data: <Xc&#133;:n           > 58 63 85 3A 6E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026E3A856070, 16 bytes long.
 Data: <0c&#133;:n           > 30 63 85 3A 6E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026E3A856160, 16 bytes long.
 Data: < c&#133;:n           > 08 63 85 3A 6E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026E3A8560C0, 16 bytes long.
 Data: <&#224;b&#133;:n           > E0 62 85 3A 6E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026E3A855E40, 16 bytes long.
 Data: <&#176;I&#133;:n           > B0 49 85 3A 6E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000026E3A8549B0, 40 bytes long.
 Data: <@^&#133;:n    QL<n   > 40 5E 85 3A 6E 02 00 00 00 51 4C 3C 6E 02 00 00 
{254} normal block at 0x0000026E3A855C10, 16 bytes long.
 Data: <&#192;b&#133;:n           > C0 62 85 3A 6E 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000026E3A8553F0, 16 bytes long.
 Data: < b&#133;:n           > 98 62 85 3A 6E 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000026E3A851300, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000026E3A8555D0, 16 bytes long.
 Data: <pb&#133;:n           > 70 62 85 3A 6E 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000026E3A856270, 992 bytes long.
 Data: <&#208;U&#133;:n     &#133;:n   > D0 55 85 3A 6E 02 00 00 00 13 85 3A 6E 02 00 00 
{86} normal block at 0x0000026E3A851120, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000026E3A84D9C0, 16 bytes long.
 Data: <&#160; &#133;:n           > A0 05 85 3A 6E 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000026E3A8505A0, 40 bytes long.
 Data: <&#192;&#217;&#132;:n     &#133;:n   > C0 D9 84 3A 6E 02 00 00 20 11 85 3A 6E 02 00 00 
{63} normal block at 0x0000026E3A84DDD0, 16 bytes long.
 Data: < &#234; f&#246;           > 80 EA 1A 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026E3A84D060, 16 bytes long.
 Data: <@&#233; f&#246;           > 40 E9 1A 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026E3A84D1A0, 16 bytes long.
 Data: <&#248;W f&#246;           > F8 57 17 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026E3A84D470, 16 bytes long.
 Data: <&#216;W f&#246;           > D8 57 17 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026E3A84D8D0, 16 bytes long.
 Data: <P  f&#246;           > 50 04 17 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000026E3A84DD80, 16 bytes long.
 Data: <0  f&#246;           > 30 04 17 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000026E3A84D510, 16 bytes long.
 Data: <&#224;  f&#246;           > E0 02 17 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000026E3A84D240, 16 bytes long.
 Data: <   f&#246;           > 10 04 17 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000026E3A84D420, 16 bytes long.
 Data: <p  f&#246;           > 70 04 17 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000026E3A84D4C0, 16 bytes long.
 Data: < &#192; f&#246;           > 18 C0 15 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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