Task 38583423

Name PFKFB3_A15_A03_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND6261_0
Workunit 31547558
Created 14 Dec 2025, 4:37:48 UTC
Sent 14 Dec 2025, 4:37:56 UTC
Report deadline 19 Dec 2025, 4:37:56 UTC
Received 14 Dec 2025, 14:48:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628228
Run time 10 hours 4 min 22 sec
CPU time 10 hours 4 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,339.76 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 765.10 MB
Peak swap size 9.91 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:50:49 (3936): wrapper (7.9.26016): starting
07:50:49 (3936): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A03_0.pdb
QB_A15_A03_0.xml
QB_A15_A03_equil.pdb
QB_A15_A03.inpcrd
QB_A15_A03_input.yaml
QB_A15_A03_mdlambda.pdb
QB_A15_A03_min.pdb
QB_A15_A03_npt.pdb
QB_A15_A03.pdb
QB_A15_A03.prmtop
QB_A15_A03_sys.xml
QB_A15_A03_therm.pdb
run.bat
run.sh
07:50:53 (3936): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:50:53 (3936): 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\19\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\19\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
17:46:17 (3936): C:/Windows/system32/cmd.exe exited; CPU time 36262.421875
17:46:17 (3936): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 592484745 bytes.
Dumping objects ->
{3835312} normal block at 0x0000011F751017C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835301} normal block at 0x0000011F75101050, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835290} normal block at 0x0000011F75101D70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835279} normal block at 0x0000011F75101830, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000011F75101590, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835237} normal block at 0x0000011F751F2EE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000011F7356D730, 141 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) : {3835223} normal block at 0x0000011F735219F0, 8 bytes long.
 Data: <  &#231;t    > 00 00 E7 74 1F 01 00 00 
{3834572} normal block at 0x0000011F7356E290, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000011F735218B0, 8 bytes long.
 Data: <@+(u    > 40 2B 28 75 1F 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000011F735221A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000011F73505D50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000011F735177E0, 16 bytes long.
 Data: < 2Rs            > 88 32 52 73 1F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000011F73517790, 16 bytes long.
 Data: <`2Rs            > 60 32 52 73 1F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000011F7351E910, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000011F73518410, 16 bytes long.
 Data: <82Rs            > 38 32 52 73 1F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000011F735183C0, 16 bytes long.
 Data: < 2Rs            > 10 32 52 73 1F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000011F735176A0, 16 bytes long.
 Data: <&#232;1Rs            > E8 31 52 73 1F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000011F73518370, 16 bytes long.
 Data: <&#192;1Rs            > C0 31 52 73 1F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000011F7351DDB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000011F735180F0, 16 bytes long.
 Data: <&#232;\Ps            > E8 5C 50 73 1F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000011F7351E370, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000011F73518140, 16 bytes long.
 Data: <&#192;\Ps            > C0 5C 50 73 1F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000011F73517920, 16 bytes long.
 Data: < \Ps            > 98 5C 50 73 1F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000011F735180A0, 16 bytes long.
 Data: <p\Ps            > 70 5C 50 73 1F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000011F73518000, 16 bytes long.
 Data: <H\Ps            > 48 5C 50 73 1F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000011F73521950, 16 bytes long.
 Data: < \Ps            > 20 5C 50 73 1F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000011F73521900, 16 bytes long.
 Data: <&#248;[Ps            > F8 5B 50 73 1F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000011F7351E250, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000011F73521860, 16 bytes long.
 Data: <&#208;[Ps            > D0 5B 50 73 1F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000011F73505BD0, 320 bytes long.
 Data: <` Rs    P&#226;Qs    > 60 18 52 73 1F 01 00 00 50 E2 51 73 1F 01 00 00 
{271} normal block at 0x0000011F73521810, 16 bytes long.
 Data: <&#160;1Rs            > A0 31 52 73 1F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000011F735217C0, 16 bytes long.
 Data: <x1Rs            > 78 31 52 73 1F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000011F7351E010, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000011F73521770, 16 bytes long.
 Data: <P1Rs            > 50 31 52 73 1F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000011F7351EEB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000011F73521720, 16 bytes long.
 Data: < 0Rs            > 98 30 52 73 1F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000011F735216D0, 16 bytes long.
 Data: <p0Rs            > 70 30 52 73 1F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000011F73521590, 16 bytes long.
 Data: <H0Rs            > 48 30 52 73 1F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000011F73521540, 16 bytes long.
 Data: < 0Rs            > 20 30 52 73 1F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000011F735214F0, 16 bytes long.
 Data: <&#248;/Rs            > F8 2F 52 73 1F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000011F735214A0, 16 bytes long.
 Data: <&#208;/Rs            > D0 2F 52 73 1F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000011F735215E0, 16 bytes long.
 Data: <@&#221;Qs            > 40 DD 51 73 1F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000011F7351DD40, 40 bytes long.
 Data: <&#224; Rs    &#224;. u    > E0 15 52 73 1F 01 00 00 E0 2E 1F 75 1F 01 00 00 
{257} normal block at 0x0000011F73521450, 16 bytes long.
 Data: <&#176;/Rs            > B0 2F 52 73 1F 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000011F73521630, 16 bytes long.
 Data: < /Rs            > 88 2F 52 73 1F 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000011F7351E9D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000011F735213B0, 16 bytes long.
 Data: <`/Rs            > 60 2F 52 73 1F 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000011F73522F60, 992 bytes long.
 Data: <&#176; Rs    &#208;&#233;Qs    > B0 13 52 73 1F 01 00 00 D0 E9 51 73 1F 01 00 00 
{89} normal block at 0x0000011F7351EDF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000011F73517560, 16 bytes long.
 Data: <&#160;&#218;Qs            > A0 DA 51 73 1F 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000011F7351DAA0, 40 bytes long.
 Data: <`uQs    &#240;&#237;Qs    > 60 75 51 73 1F 01 00 00 F0 ED 51 73 1F 01 00 00 
{66} normal block at 0x0000011F73518280, 16 bytes long.
 Data: <&#128;&#234;&#193;&#191;&#247;           > 80 EA C1 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000011F73517740, 16 bytes long.
 Data: <@&#233;&#193;&#191;&#247;           > 40 E9 C1 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000011F73517E70, 16 bytes long.
 Data: <&#248;W&#190;&#191;&#247;           > F8 57 BE BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000011F735182D0, 16 bytes long.
 Data: <&#216;W&#190;&#191;&#247;           > D8 57 BE BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000011F73517600, 16 bytes long.
 Data: <P &#190;&#191;&#247;           > 50 04 BE BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000011F735176F0, 16 bytes long.
 Data: <0 &#190;&#191;&#247;           > 30 04 BE BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000011F73517B00, 16 bytes long.
 Data: <&#224; &#190;&#191;&#247;           > E0 02 BE BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000011F73517970, 16 bytes long.
 Data: <  &#190;&#191;&#247;           > 10 04 BE BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000011F73517BA0, 16 bytes long.
 Data: <p &#190;&#191;&#247;           > 70 04 BE BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000011F735179C0, 16 bytes long.
 Data: < &#192;&#188;&#191;&#247;           > 18 C0 BC BF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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