Task 38582712

Name PFKFB3_A23_A04_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND9749_0
Workunit 31546980
Created 13 Dec 2025, 10:18:22 UTC
Sent 13 Dec 2025, 10:18:27 UTC
Report deadline 18 Dec 2025, 10:18:27 UTC
Received 14 Dec 2025, 0:00:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627984
Run time 9 hours 17 min 44 sec
CPU time 9 hours 17 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,104.28 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 793.29 MB
Peak swap size 14.45 GB
Peak disk usage 4.13 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
16:55:45 (12464): wrapper (7.9.26016): starting
16:55:45 (12464): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A04_0.pdb
QB_A23_A04_0.xml
QB_A23_A04_equil.pdb
QB_A23_A04.inpcrd
QB_A23_A04_input.yaml
QB_A23_A04_mdlambda.pdb
QB_A23_A04_min.pdb
QB_A23_A04_npt.pdb
QB_A23_A04.pdb
QB_A23_A04.prmtop
QB_A23_A04_sys.xml
QB_A23_A04_therm.pdb
run.bat
run.sh
16:55:50 (12464): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:55:50 (12464): 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\74\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\74\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
01:56:32 (12464): C:/Windows/system32/cmd.exe exited; CPU time 33464.906250
01:56:32 (12464): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 377142343 bytes.
Dumping objects ->
{3835297} normal block at 0x00000234696D1AD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x00000234696D1EC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x00000234696D16E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x00000234696D1830, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x00000234696D1A60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x00000234697C5DC0, 64 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 0x0000023469821170, 180 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) : {3835208} normal block at 0x00000234679E1950, 8 bytes long.
 Data: <  &#142;g4   > 00 00 8E 67 34 02 00 00 
{3834567} normal block at 0x0000023469821620, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x00000234679E1900, 8 bytes long.
 Data: <&#240;)&#158;g4   > F0 29 9E 67 34 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x00000234679E1ED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000234679CA730, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x00000234679D6FD0, 16 bytes long.
 Data: <82&#158;g4           > 38 32 9E 67 34 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000234679D6F30, 16 bytes long.
 Data: < 2&#158;g4           > 10 32 9E 67 34 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000234679DD930, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x00000234679D6D00, 16 bytes long.
 Data: <&#232;1&#158;g4           > E8 31 9E 67 34 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000234679D6C60, 16 bytes long.
 Data: <&#192;1&#158;g4           > C0 31 9E 67 34 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000234679D6EE0, 16 bytes long.
 Data: < 1&#158;g4           > 98 31 9E 67 34 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000234679D6A30, 16 bytes long.
 Data: <p1&#158;g4           > 70 31 9E 67 34 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000234679DBC40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x00000234679D78E0, 16 bytes long.
 Data: < &#202;&#156;g4           > 18 CA 9C 67 34 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000234679DD9F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x00000234679D7840, 16 bytes long.
 Data: <&#240;&#201;&#156;g4           > F0 C9 9C 67 34 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000234679D6AD0, 16 bytes long.
 Data: <&#200;&#201;&#156;g4           > C8 C9 9C 67 34 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000234679D7200, 16 bytes long.
 Data: <&#160;&#201;&#156;g4           > A0 C9 9C 67 34 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000234679D6DF0, 16 bytes long.
 Data: <x&#201;&#156;g4           > 78 C9 9C 67 34 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000234679E1540, 16 bytes long.
 Data: <P&#201;&#156;g4           > 50 C9 9C 67 34 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000234679E1450, 16 bytes long.
 Data: <(&#201;&#156;g4           > 28 C9 9C 67 34 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000234679DDAB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x00000234679E1400, 16 bytes long.
 Data: < &#201;&#156;g4           > 00 C9 9C 67 34 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000234679CC900, 320 bytes long.
 Data: <  &#158;g4   &#176;&#218;&#157;g4   > 00 14 9E 67 34 02 00 00 B0 DA 9D 67 34 02 00 00 
{267} normal block at 0x00000234679E13B0, 16 bytes long.
 Data: <P1&#158;g4           > 50 31 9E 67 34 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000234679E1720, 16 bytes long.
 Data: <(1&#158;g4           > 28 31 9E 67 34 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000234679DDBD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x00000234679E16D0, 16 bytes long.
 Data: < 1&#158;g4           > 00 31 9E 67 34 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000234679DE170, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x00000234679E1310, 16 bytes long.
 Data: <H0&#158;g4           > 48 30 9E 67 34 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000234679E1360, 16 bytes long.
 Data: < 0&#158;g4           > 20 30 9E 67 34 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000234679E1A40, 16 bytes long.
 Data: <&#248;/&#158;g4           > F8 2F 9E 67 34 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000234679E1770, 16 bytes long.
 Data: <&#208;/&#158;g4           > D0 2F 9E 67 34 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000234679E1590, 16 bytes long.
 Data: <&#168;/&#158;g4           > A8 2F 9E 67 34 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000234679E15E0, 16 bytes long.
 Data: <&#128;/&#158;g4           > 80 2F 9E 67 34 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000234679E19F0, 16 bytes long.
 Data: <p&#183;&#157;g4           > 70 B7 9D 67 34 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000234679DB770, 40 bytes long.
 Data: <&#240; &#158;g4   &#192;]|i4   > F0 19 9E 67 34 02 00 00 C0 5D 7C 69 34 02 00 00 
{253} normal block at 0x00000234679E19A0, 16 bytes long.
 Data: <`/&#158;g4           > 60 2F 9E 67 34 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000234679E1810, 16 bytes long.
 Data: <8/&#158;g4           > 38 2F 9E 67 34 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000234679DDF30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x00000234679E14A0, 16 bytes long.
 Data: < /&#158;g4           > 10 2F 9E 67 34 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000234679E2F10, 992 bytes long.
 Data: <&#160; &#158;g4   0&#223;&#157;g4   > A0 14 9E 67 34 02 00 00 30 DF 9D 67 34 02 00 00 
{85} normal block at 0x00000234679DDED0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x00000234679D72A0, 16 bytes long.
 Data: <P&#184;&#157;g4           > 50 B8 9D 67 34 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000234679DB850, 40 bytes long.
 Data: <&#160;r&#157;g4   &#208;&#222;&#157;g4   > A0 72 9D 67 34 02 00 00 D0 DE 9D 67 34 02 00 00 
{62} normal block at 0x00000234679D73E0, 16 bytes long.
 Data: <&#128;&#234;&#206; &#247;           > 80 EA CE 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000234679D7890, 16 bytes long.
 Data: <@&#233;&#206; &#247;           > 40 E9 CE 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000234679D7020, 16 bytes long.
 Data: <&#248;W&#203; &#247;           > F8 57 CB 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000234679D77A0, 16 bytes long.
 Data: <&#216;W&#203; &#247;           > D8 57 CB 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000234679D7750, 16 bytes long.
 Data: <P &#203; &#247;           > 50 04 CB 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000234679D76B0, 16 bytes long.
 Data: <0 &#203; &#247;           > 30 04 CB 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000234679D7660, 16 bytes long.
 Data: <&#224; &#203; &#247;           > E0 02 CB 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000234679D7610, 16 bytes long.
 Data: <  &#203; &#247;           > 10 04 CB 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000234679D6DA0, 16 bytes long.
 Data: <p &#203; &#247;           > 70 04 CB 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000234679D70C0, 16 bytes long.
 Data: < &#192;&#201; &#247;           > 18 C0 C9 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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