Task 38583313

Name PFKFB3_A16_A03_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND2349_0
Workunit 31547463
Created 14 Dec 2025, 1:11:09 UTC
Sent 14 Dec 2025, 1:11:16 UTC
Report deadline 19 Dec 2025, 1:11:16 UTC
Received 14 Dec 2025, 21:24:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 596249
Run time 10 hours 51 min 24 sec
CPU time 9 hours 52 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,528.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 744.67 MB
Peak swap size 3.85 GB
Peak disk usage 4.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:32:44 (1044): wrapper (7.9.26016): starting
05:32:44 (1044): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A03_0.pdb
QB_A16_A03_0.xml
QB_A16_A03_equil.pdb
QB_A16_A03.inpcrd
QB_A16_A03_input.yaml
QB_A16_A03_mdlambda.pdb
QB_A16_A03_min.pdb
QB_A16_A03_npt.pdb
QB_A16_A03.pdb
QB_A16_A03.prmtop
QB_A16_A03_sys.xml
QB_A16_A03_therm.pdb
run.bat
run.sh
05:32:47 (1044): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:32:47 (1044): 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\8\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\8\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
16:22:17 (1044): C:/Windows/system32/cmd.exe exited; CPU time 35555.515625
16:22:17 (1044): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 479943299 bytes.
Dumping objects ->
{3835222} normal block at 0x000001FFFCBF6F70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000001FFFCBF64F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x000001FFFCBF6800, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835189} normal block at 0x000001FFFCBF6E20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835178} normal block at 0x000001FFFCBF6E90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835147} normal block at 0x000001FFFE6D5A60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835136} normal block at 0x000001FFFE6EE370, 102 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) : {3835133} normal block at 0x000001FFFCBC66B0, 8 bytes long.
 Data: <  &#186;&#252;&#255;   > 00 00 BA FC FF 01 00 00 
{3834532} normal block at 0x000001FFFE6EE8F0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001FFFCBC6430, 8 bytes long.
 Data: <&#240;&#232;&#202;&#252;&#255;   > F0 E8 CA FC FF 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001FFFCBD0CF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FFFCBBD850, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001FFFCBD2320, 16 bytes long.
 Data: <8?&#189;&#252;&#255;           > 38 3F BD FC FF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FFFCBD21E0, 16 bytes long.
 Data: < ?&#189;&#252;&#255;           > 10 3F BD FC FF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FFFCBC7EE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001FFFCBD2280, 16 bytes long.
 Data: <&#232;>&#189;&#252;&#255;           > E8 3E BD FC FF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FFFCBD2230, 16 bytes long.
 Data: <&#192;>&#189;&#252;&#255;           > C0 3E BD FC FF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FFFCBD1F10, 16 bytes long.
 Data: < >&#189;&#252;&#255;           > 98 3E BD FC FF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FFFCBD2190, 16 bytes long.
 Data: <p>&#189;&#252;&#255;           > 70 3E BD FC FF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FFFCBCC990, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001FFFCBD2050, 16 bytes long.
 Data: <&#184;&#187;&#187;&#252;&#255;           > B8 BB BB FC FF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FFFCBC7940, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001FFFCBD1D30, 16 bytes long.
 Data: < &#187;&#187;&#252;&#255;           > 90 BB BB FC FF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FFFCBD1EC0, 16 bytes long.
 Data: <h&#187;&#187;&#252;&#255;           > 68 BB BB FC FF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FFFCBD1C40, 16 bytes long.
 Data: <@&#187;&#187;&#252;&#255;           > 40 BB BB FC FF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FFFCBD1CE0, 16 bytes long.
 Data: < &#187;&#187;&#252;&#255;           > 18 BB BB FC FF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FFFCBD2AA0, 16 bytes long.
 Data: <&#240;&#186;&#187;&#252;&#255;           > F0 BA BB FC FF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FFFCBD29B0, 16 bytes long.
 Data: <&#200;&#186;&#187;&#252;&#255;           > C8 BA BB FC FF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FFFCBC77C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001FFFCBD25F0, 16 bytes long.
 Data: <&#160;&#186;&#187;&#252;&#255;           > A0 BA BB FC FF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FFFCBBBAA0, 320 bytes long.
 Data: <&#240;%&#189;&#252;&#255;   &#192;w&#188;&#252;&#255;   > F0 25 BD FC FF 01 00 00 C0 77 BC FC FF 01 00 00 
{269} normal block at 0x000001FFFCBD2000, 16 bytes long.
 Data: <P>&#189;&#252;&#255;           > 50 3E BD FC FF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FFFCBD2A00, 16 bytes long.
 Data: <(>&#189;&#252;&#255;           > 28 3E BD FC FF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FFFCBC7C40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001FFFCBD2960, 16 bytes long.
 Data: < >&#189;&#252;&#255;           > 00 3E BD FC FF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FFFCBC8240, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001FFFCBD1E70, 16 bytes long.
 Data: <H=&#189;&#252;&#255;           > 48 3D BD FC FF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FFFCBD2780, 16 bytes long.
 Data: < =&#189;&#252;&#255;           > 20 3D BD FC FF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FFFCBD2910, 16 bytes long.
 Data: <&#248;<&#189;&#252;&#255;           > F8 3C BD FC FF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FFFCBD20F0, 16 bytes long.
 Data: <&#208;<&#189;&#252;&#255;           > D0 3C BD FC FF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FFFCBD2A50, 16 bytes long.
 Data: <&#168;<&#189;&#252;&#255;           > A8 3C BD FC FF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FFFCBD26E0, 16 bytes long.
 Data: < <&#189;&#252;&#255;           > 80 3C BD FC FF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FFFCBD2820, 16 bytes long.
 Data: < &#198;&#188;&#252;&#255;           > 80 C6 BC FC FF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FFFCBCC680, 40 bytes long.
 Data: < (&#189;&#252;&#255;   `Zm&#254;&#255;   > 20 28 BD FC FF 01 00 00 60 5A 6D FE FF 01 00 00 
{255} normal block at 0x000001FFFCBD2140, 16 bytes long.
 Data: <`<&#189;&#252;&#255;           > 60 3C BD FC FF 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001FFFCBD22D0, 16 bytes long.
 Data: <8<&#189;&#252;&#255;           > 38 3C BD FC FF 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001FFFCBC81E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001FFFCBD2730, 16 bytes long.
 Data: < <&#189;&#252;&#255;           > 10 3C BD FC FF 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001FFFCBD3C10, 992 bytes long.
 Data: <0'&#189;&#252;&#255;   &#224; &#188;&#252;&#255;   > 30 27 BD FC FF 01 00 00 E0 81 BC FC FF 01 00 00 
{87} normal block at 0x000001FFFCBC7880, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001FFFCBC6E30, 16 bytes long.
 Data: <P&#203;&#188;&#252;&#255;           > 50 CB BC FC FF 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001FFFCBCCB50, 40 bytes long.
 Data: <0n&#188;&#252;&#255;    x&#188;&#252;&#255;   > 30 6E BC FC FF 01 00 00 80 78 BC FC FF 01 00 00 
{64} normal block at 0x000001FFFCBC6700, 16 bytes long.
 Data: < &#234;&#252;3&#247;           > 80 EA FC 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FFFCBC6C50, 16 bytes long.
 Data: <@&#233;&#252;3&#247;           > 40 E9 FC 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FFFCBC6C00, 16 bytes long.
 Data: <&#248;W&#249;3&#247;           > F8 57 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FFFCBC6660, 16 bytes long.
 Data: <&#216;W&#249;3&#247;           > D8 57 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FFFCBC6BB0, 16 bytes long.
 Data: <P &#249;3&#247;           > 50 04 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FFFCBC6D90, 16 bytes long.
 Data: <0 &#249;3&#247;           > 30 04 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001FFFCBC64D0, 16 bytes long.
 Data: <&#224; &#249;3&#247;           > E0 02 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001FFFCBC6F70, 16 bytes long.
 Data: <  &#249;3&#247;           > 10 04 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001FFFCBC7010, 16 bytes long.
 Data: <p &#249;3&#247;           > 70 04 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001FFFCBC7330, 16 bytes long.
 Data: < &#192;&#247;3&#247;           > 18 C0 F7 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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