Task 38583541

Name PFKFB3_A03_A29_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND5519_0
Workunit 31547644
Created 14 Dec 2025, 8:15:28 UTC
Sent 14 Dec 2025, 8:15:29 UTC
Report deadline 19 Dec 2025, 8:15:29 UTC
Received 14 Dec 2025, 16:32:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 590887
Run time 7 hours 42 min 59 sec
CPU time 7 hours 26 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,980.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.98 MB
Peak swap size 5.38 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:20:43 (20728): wrapper (7.9.26016): starting
02:20:43 (20728): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A29_0.pdb
QB_A03_A29_0.xml
QB_A03_A29_equil.pdb
QB_A03_A29.inpcrd
QB_A03_A29_input.yaml
QB_A03_A29_mdlambda.pdb
QB_A03_A29_min.pdb
QB_A03_A29_npt.pdb
QB_A03_A29.pdb
QB_A03_A29.prmtop
QB_A03_A29_sys.xml
QB_A03_A29_therm.pdb
run.bat
run.sh
02:20:47 (20728): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:20:47 (20728): 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 'E:\ProgramData\BOINC\slots\11\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 'E:\ProgramData\BOINC\slots\11\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
10:01:42 (20728): C:/Windows/system32/cmd.exe exited; CPU time 26772.937500
10:01:42 (20728): 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: 412093299 bytes.
Dumping objects ->
{3835287} normal block at 0x000001DCEECAA8E0, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000001DCEECA9DF0, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001DCEECAA720, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835254} normal block at 0x000001DCEECAA090, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x000001DCEECAA2C0, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835212} normal block at 0x000001DCF0999520, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x000001DCEECDE3D0, 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) : {3835198} normal block at 0x000001DCEEC7E8F0, 8 bytes long.
 Data: <  l&#240;&#220;   > 00 00 6C F0 DC 01 00 00 
{3834572} normal block at 0x000001DCEECDE7E0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001DCEEC7ED00, 8 bytes long.
 Data: <&#192;&#222;&#198;&#238;&#220;   > C0 DE C6 EE DC 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001DCEEC717B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001DCEEC72670, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001DCEEC86F90, 16 bytes long.
 Data: <(|&#200;&#238;&#220;           > 28 7C C8 EE DC 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001DCEEC86D10, 16 bytes long.
 Data: < |&#200;&#238;&#220;           > 00 7C C8 EE DC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DCEEC808E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001DCEEC86BD0, 16 bytes long.
 Data: <&#216;{&#200;&#238;&#220;           > D8 7B C8 EE DC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DCEEC86DB0, 16 bytes long.
 Data: <&#176;{&#200;&#238;&#220;           > B0 7B C8 EE DC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DCEEC86F40, 16 bytes long.
 Data: < {&#200;&#238;&#220;           > 88 7B C8 EE DC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DCEEC86900, 16 bytes long.
 Data: <`{&#200;&#238;&#220;           > 60 7B C8 EE DC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DCEEC830A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001DCEEC87440, 16 bytes long.
 Data: <&#248; &#199;&#238;&#220;           > F8 0E C7 EE DC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DCEEC80880, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001DCEEC873F0, 16 bytes long.
 Data: <&#208; &#199;&#238;&#220;           > D0 0E C7 EE DC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DCEEC871C0, 16 bytes long.
 Data: <&#168; &#199;&#238;&#220;           > A8 0E C7 EE DC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DCEEC86C20, 16 bytes long.
 Data: <  &#199;&#238;&#220;           > 80 0E C7 EE DC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DCEEC86B30, 16 bytes long.
 Data: <X &#199;&#238;&#220;           > 58 0E C7 EE DC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DCEEC87350, 16 bytes long.
 Data: <0 &#199;&#238;&#220;           > 30 0E C7 EE DC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DCEEC87080, 16 bytes long.
 Data: <  &#199;&#238;&#220;           > 08 0E C7 EE DC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DCEEC80DC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001DCEEC86680, 16 bytes long.
 Data: <&#224; &#199;&#238;&#220;           > E0 0D C7 EE DC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DCEEC70DE0, 320 bytes long.
 Data: < f&#200;&#238;&#220;   &#192; &#200;&#238;&#220;   > 80 66 C8 EE DC 01 00 00 C0 0D C8 EE DC 01 00 00 
{277} normal block at 0x000001DCEEC86AE0, 16 bytes long.
 Data: <@{&#200;&#238;&#220;           > 40 7B C8 EE DC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DCEEC873A0, 16 bytes long.
 Data: < {&#200;&#238;&#220;           > 18 7B C8 EE DC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DCEEC80340, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001DCEEC86770, 16 bytes long.
 Data: <&#240;z&#200;&#238;&#220;           > F0 7A C8 EE DC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DCEEC800A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001DCEEC86A90, 16 bytes long.
 Data: <8z&#200;&#238;&#220;           > 38 7A C8 EE DC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DCEEC868B0, 16 bytes long.
 Data: < z&#200;&#238;&#220;           > 10 7A C8 EE DC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DCEEC86720, 16 bytes long.
 Data: <&#232;y&#200;&#238;&#220;           > E8 79 C8 EE DC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DCEEC86A40, 16 bytes long.
 Data: <&#192;y&#200;&#238;&#220;           > C0 79 C8 EE DC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DCEEC87260, 16 bytes long.
 Data: < y&#200;&#238;&#220;           > 98 79 C8 EE DC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DCEEC87030, 16 bytes long.
 Data: <py&#200;&#238;&#220;           > 70 79 C8 EE DC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DCEEC87490, 16 bytes long.
 Data: <@,&#200;&#238;&#220;           > 40 2C C8 EE DC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DCEEC82C40, 40 bytes long.
 Data: < t&#200;&#238;&#220;    &#149; &#240;&#220;   > 90 74 C8 EE DC 01 00 00 20 95 99 F0 DC 01 00 00 
{263} normal block at 0x000001DCEEC86FE0, 16 bytes long.
 Data: <Py&#200;&#238;&#220;           > 50 79 C8 EE DC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DCEEC86C70, 16 bytes long.
 Data: <(y&#200;&#238;&#220;           > 28 79 C8 EE DC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DCEEC80D60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001DCEEC86590, 16 bytes long.
 Data: < y&#200;&#238;&#220;           > 00 79 C8 EE DC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DCEEC87900, 992 bytes long.
 Data: < e&#200;&#238;&#220;   ` &#200;&#238;&#220;   > 90 65 C8 EE DC 01 00 00 60 0D C8 EE DC 01 00 00 
{95} normal block at 0x000001DCEEC807C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001DCEEC7E210, 16 bytes long.
 Data: <&#224;.&#200;&#238;&#220;           > E0 2E C8 EE DC 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001DCEEC82EE0, 40 bytes long.
 Data: < &#226;&#199;&#238;&#220;   &#192; &#200;&#238;&#220;   > 10 E2 C7 EE DC 01 00 00 C0 07 C8 EE DC 01 00 00 
{72} normal block at 0x000001DCEEC7E030, 16 bytes long.
 Data: < &#234;&#161; &#247;           > 80 EA A1 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001DCEEC7EC60, 16 bytes long.
 Data: <@&#233;&#161; &#247;           > 40 E9 A1 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DCEEC7E6C0, 16 bytes long.
 Data: <&#248;W&#158; &#247;           > F8 57 9E 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DCEEC7E990, 16 bytes long.
 Data: <&#216;W&#158; &#247;           > D8 57 9E 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DCEEC7E670, 16 bytes long.
 Data: <P &#158; &#247;           > 50 04 9E 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DCEEC7E8A0, 16 bytes long.
 Data: <0 &#158; &#247;           > 30 04 9E 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DCEEC7E620, 16 bytes long.
 Data: <&#224; &#158; &#247;           > E0 02 9E 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DCEEC7E940, 16 bytes long.
 Data: <  &#158; &#247;           > 10 04 9E 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DCEEC7E710, 16 bytes long.
 Data: <p &#158; &#247;           > 70 04 9E 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DCEEC7EB70, 16 bytes long.
 Data: < &#192;&#156; &#247;           > 18 C0 9C 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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