Task 38582342

Name PFKFB3_A23_A04_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND9749_0
Workunit 31546667
Created 13 Dec 2025, 2:16:29 UTC
Sent 13 Dec 2025, 2:16:34 UTC
Report deadline 18 Dec 2025, 2:16:34 UTC
Received 13 Dec 2025, 10:18:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628466
Run time 7 hours 10 min 14 sec
CPU time 6 hours 32 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 49,331.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 786.93 MB
Peak swap size 7.12 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:06:54 (15544): wrapper (7.9.26016): starting
19:06:54 (15544): 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
19:06:57 (15544): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:06:57 (15544): 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\2\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\2\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
02:16:28 (15544): C:/Windows/system32/cmd.exe exited; CPU time 23568.562500
02:16:28 (15544): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 364085225 bytes.
Dumping objects ->
{3835576} normal block at 0x000001F181D94480, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x000001F181D944F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835554} normal block at 0x000001F181D94410, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835543} normal block at 0x000001F181D943A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x000001F181D94090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835501} normal block at 0x000001F183AB6500, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835490} normal block at 0x000001F181D7F180, 235 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) : {3835487} normal block at 0x000001F181D8C980, 8 bytes long.
 Data: <  '&#130;&#241;   > 00 00 27 82 F1 01 00 00 
{3834706} normal block at 0x000001F181D7F2B0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001F181D8CE80, 8 bytes long.
 Data: <&#160;&#177;&#219; &#241;   > A0 B1 DB 81 F1 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001F181D819D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F181D7E0C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001F181D95BA0, 16 bytes long.
 Data: < _&#217; &#241;           > 88 5F D9 81 F1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F181D952E0, 16 bytes long.
 Data: <`_&#217; &#241;           > 60 5F D9 81 F1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F181D90AC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001F181D95420, 16 bytes long.
 Data: <8_&#217; &#241;           > 38 5F D9 81 F1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F181D951F0, 16 bytes long.
 Data: < _&#217; &#241;           > 10 5F D9 81 F1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F181D957E0, 16 bytes long.
 Data: <&#232;^&#217; &#241;           > E8 5E D9 81 F1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F181D95B00, 16 bytes long.
 Data: <&#192;^&#217; &#241;           > C0 5E D9 81 F1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F181D94100, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001F181D95790, 16 bytes long.
 Data: <H&#250;&#215; &#241;           > 48 FA D7 81 F1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F181D90A60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001F181D95AB0, 16 bytes long.
 Data: < &#250;&#215; &#241;           > 20 FA D7 81 F1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F181D95830, 16 bytes long.
 Data: <&#248;&#249;&#215; &#241;           > F8 F9 D7 81 F1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F181D95290, 16 bytes long.
 Data: <&#208;&#249;&#215; &#241;           > D0 F9 D7 81 F1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F181D953D0, 16 bytes long.
 Data: <&#168;&#249;&#215; &#241;           > A8 F9 D7 81 F1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F181D95A60, 16 bytes long.
 Data: < &#249;&#215; &#241;           > 80 F9 D7 81 F1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F181D94D40, 16 bytes long.
 Data: <X&#249;&#215; &#241;           > 58 F9 D7 81 F1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F181D90640, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001F181D95880, 16 bytes long.
 Data: <0&#249;&#215; &#241;           > 30 F9 D7 81 F1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F181D7F930, 320 bytes long.
 Data: < X&#217; &#241;   @ &#217; &#241;   > 80 58 D9 81 F1 01 00 00 40 06 D9 81 F1 01 00 00 
{273} normal block at 0x000001F181D956A0, 16 bytes long.
 Data: <&#160;^&#217; &#241;           > A0 5E D9 81 F1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F181D94E80, 16 bytes long.
 Data: <x^&#217; &#241;           > 78 5E D9 81 F1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F181D90DC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001F181D95100, 16 bytes long.
 Data: <P^&#217; &#241;           > 50 5E D9 81 F1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F181D909A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001F181D95380, 16 bytes long.
 Data: < ]&#217; &#241;           > 98 5D D9 81 F1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F181D950B0, 16 bytes long.
 Data: <p]&#217; &#241;           > 70 5D D9 81 F1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F181D959C0, 16 bytes long.
 Data: <H]&#217; &#241;           > 48 5D D9 81 F1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F181D95060, 16 bytes long.
 Data: < ]&#217; &#241;           > 20 5D D9 81 F1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F181D95240, 16 bytes long.
 Data: <&#248;\&#217; &#241;           > F8 5C D9 81 F1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F181D94CF0, 16 bytes long.
 Data: <&#208;\&#217; &#241;           > D0 5C D9 81 F1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F181D95560, 16 bytes long.
 Data: < G&#217; &#241;           > 90 47 D9 81 F1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F181D94790, 40 bytes long.
 Data: <`U&#217; &#241;    e&#171;&#131;&#241;   > 60 55 D9 81 F1 01 00 00 00 65 AB 83 F1 01 00 00 
{259} normal block at 0x000001F181D95010, 16 bytes long.
 Data: <&#176;\&#217; &#241;           > B0 5C D9 81 F1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F181D95A10, 16 bytes long.
 Data: < \&#217; &#241;           > 88 5C D9 81 F1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F181D90A00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001F181D95150, 16 bytes long.
 Data: <`\&#217; &#241;           > 60 5C D9 81 F1 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F181D95C60, 992 bytes long.
 Data: <PQ&#217; &#241;     &#217; &#241;   > 50 51 D9 81 F1 01 00 00 00 0A D9 81 F1 01 00 00 
{91} normal block at 0x000001F181D902E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001F181D8D380, 16 bytes long.
 Data: <  &#216; &#241;           > 80 0D D8 81 F1 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001F181D80D80, 40 bytes long.
 Data: < &#211;&#216; &#241;   &#224; &#217; &#241;   > 80 D3 D8 81 F1 01 00 00 E0 02 D9 81 F1 01 00 00 
{68} normal block at 0x000001F181D8D880, 16 bytes long.
 Data: < &#234;aw&#246;           > 80 EA 61 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F181D8CE30, 16 bytes long.
 Data: <@&#233;aw&#246;           > 40 E9 61 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F181D8CD90, 16 bytes long.
 Data: <&#248;W^w&#246;           > F8 57 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F181D8D600, 16 bytes long.
 Data: <&#216;W^w&#246;           > D8 57 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F181D8D060, 16 bytes long.
 Data: <P ^w&#246;           > 50 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F181D8CCF0, 16 bytes long.
 Data: <0 ^w&#246;           > 30 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F181D8D7E0, 16 bytes long.
 Data: <&#224; ^w&#246;           > E0 02 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F181D8CC50, 16 bytes long.
 Data: <  ^w&#246;           > 10 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F181D8D240, 16 bytes long.
 Data: <p ^w&#246;           > 70 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F181D8CF70, 16 bytes long.
 Data: < &#192;\w&#246;           > 18 C0 5C 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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