Task 38583702

Name PFKFB3_A31_A38_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND5834_0
Workunit 31547769
Created 14 Dec 2025, 13:42:30 UTC
Sent 14 Dec 2025, 13:42:31 UTC
Report deadline 19 Dec 2025, 13:42:31 UTC
Received 14 Dec 2025, 23:46:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628466
Run time 9 hours 19 min 47 sec
CPU time 8 hours 13 min 58 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 787.82 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>
06:20:14 (16284): wrapper (7.9.26016): starting
06:20:14 (16284): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A38_0.pdb
QB_A31_A38_0.xml
QB_A31_A38_equil.pdb
QB_A31_A38.inpcrd
QB_A31_A38_input.yaml
QB_A31_A38_mdlambda.pdb
QB_A31_A38_min.pdb
QB_A31_A38_npt.pdb
QB_A31_A38.pdb
QB_A31_A38.prmtop
QB_A31_A38_sys.xml
QB_A31_A38_therm.pdb
run.bat
run.sh
06:20:17 (16284): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:20:17 (16284): 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
15:42:21 (16284): C:/Windows/system32/cmd.exe exited; CPU time 29638.562500
15:42:21 (16284): 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: 472879033 bytes.
Dumping objects ->
{3835576} normal block at 0x000001AAD3FC4640, 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 0x000001AAD3FC4D40, 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 0x000001AAD3FC4CD0, 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 0x000001AAD3FC4B80, 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 0x000001AAD3FC4870, 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 0x000001AAD5D19C40, 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 0x000001AAD5DA3280, 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 0x000001AAD3FBDE90, 8 bytes long.
 Data: <  F&#212;&#170;   > 00 00 46 D4 AA 01 00 00 
{3834706} normal block at 0x000001AAD5B8ED40, 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 0x000001AAD3FBD6C0, 8 bytes long.
 Data: < &#213;&#250;&#211;&#170;   > 00 D5 FA D3 AA 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001AAD3FB0670, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001AAD3FB21C0, 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 0x000001AAD3FC56B0, 16 bytes long.
 Data: <8e&#252;&#211;&#170;           > 38 65 FC D3 AA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AAD3FC5BB0, 16 bytes long.
 Data: < e&#252;&#211;&#170;           > 10 65 FC D3 AA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AAD3FC1200, 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 0x000001AAD3FC5610, 16 bytes long.
 Data: <&#232;d&#252;&#211;&#170;           > E8 64 FC D3 AA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AAD3FC5E80, 16 bytes long.
 Data: <&#192;d&#252;&#211;&#170;           > C0 64 FC D3 AA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AAD3FC5430, 16 bytes long.
 Data: < d&#252;&#211;&#170;           > 98 64 FC D3 AA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AAD3FC5AC0, 16 bytes long.
 Data: <pd&#252;&#211;&#170;           > 70 64 FC D3 AA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AAD3FC4950, 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 0x000001AAD3FC6100, 16 bytes long.
 Data: <&#184;&#178;&#250;&#211;&#170;           > B8 B2 FA D3 AA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AAD3FC1080, 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 0x000001AAD3FC5980, 16 bytes long.
 Data: < &#178;&#250;&#211;&#170;           > 90 B2 FA D3 AA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AAD3FC58E0, 16 bytes long.
 Data: <h&#178;&#250;&#211;&#170;           > 68 B2 FA D3 AA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AAD3FC5A70, 16 bytes long.
 Data: <@&#178;&#250;&#211;&#170;           > 40 B2 FA D3 AA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AAD3FC57F0, 16 bytes long.
 Data: < &#178;&#250;&#211;&#170;           > 18 B2 FA D3 AA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AAD3FC5C50, 16 bytes long.
 Data: <&#240;&#177;&#250;&#211;&#170;           > F0 B1 FA D3 AA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AAD3FC61A0, 16 bytes long.
 Data: <&#200;&#177;&#250;&#211;&#170;           > C8 B1 FA D3 AA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AAD3FC0A80, 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 0x000001AAD3FC53E0, 16 bytes long.
 Data: <&#160;&#177;&#250;&#211;&#170;           > A0 B1 FA D3 AA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AAD3FAB1A0, 320 bytes long.
 Data: <&#224;S&#252;&#211;&#170;     &#252;&#211;&#170;   > E0 53 FC D3 AA 01 00 00 80 0A FC D3 AA 01 00 00 
{273} normal block at 0x000001AAD3FC54D0, 16 bytes long.
 Data: <Pd&#252;&#211;&#170;           > 50 64 FC D3 AA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AAD3FC5390, 16 bytes long.
 Data: <(d&#252;&#211;&#170;           > 28 64 FC D3 AA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AAD3FC0F00, 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 0x000001AAD3FC57A0, 16 bytes long.
 Data: < d&#252;&#211;&#170;           > 00 64 FC D3 AA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AAD3FC1140, 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 0x000001AAD3FC6150, 16 bytes long.
 Data: <Hc&#252;&#211;&#170;           > 48 63 FC D3 AA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AAD3FC55C0, 16 bytes long.
 Data: < c&#252;&#211;&#170;           > 20 63 FC D3 AA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AAD3FC52F0, 16 bytes long.
 Data: <&#248;b&#252;&#211;&#170;           > F8 62 FC D3 AA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AAD3FC5480, 16 bytes long.
 Data: <&#208;b&#252;&#211;&#170;           > D0 62 FC D3 AA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AAD3FC5340, 16 bytes long.
 Data: <&#168;b&#252;&#211;&#170;           > A8 62 FC D3 AA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AAD3FC5A20, 16 bytes long.
 Data: < b&#252;&#211;&#170;           > 80 62 FC D3 AA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AAD3FC5ED0, 16 bytes long.
 Data: < G&#252;&#211;&#170;           > 20 47 FC D3 AA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AAD3FC4720, 40 bytes long.
 Data: <&#208;^&#252;&#211;&#170;   @&#156;&#209;&#213;&#170;   > D0 5E FC D3 AA 01 00 00 40 9C D1 D5 AA 01 00 00 
{259} normal block at 0x000001AAD3FC5FC0, 16 bytes long.
 Data: <`b&#252;&#211;&#170;           > 60 62 FC D3 AA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AAD3FC5F20, 16 bytes long.
 Data: <8b&#252;&#211;&#170;           > 38 62 FC D3 AA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AAD3FC1620, 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 0x000001AAD3FC5D90, 16 bytes long.
 Data: < b&#252;&#211;&#170;           > 10 62 FC D3 AA 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001AAD3FC6210, 992 bytes long.
 Data: < ]&#252;&#211;&#170;     &#252;&#211;&#170;   > 90 5D FC D3 AA 01 00 00 20 16 FC D3 AA 01 00 00 
{91} normal block at 0x000001AAD3FC1560, 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 0x000001AAD3FBDD50, 16 bytes long.
 Data: < &#196;&#250;&#211;&#170;           > 00 C4 FA D3 AA 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001AAD3FAC400, 40 bytes long.
 Data: <P&#221;&#251;&#211;&#170;   ` &#252;&#211;&#170;   > 50 DD FB D3 AA 01 00 00 60 15 FC D3 AA 01 00 00 
{68} normal block at 0x000001AAD3FBD080, 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 0x000001AAD3FBD2B0, 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 0x000001AAD3FBD4E0, 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 0x000001AAD3FBD170, 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 0x000001AAD3FBD210, 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 0x000001AAD3FBD620, 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 0x000001AAD3FBD260, 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 0x000001AAD3FBD120, 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 0x000001AAD3FBD580, 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 0x000001AAD3FBCFE0, 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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