Task 38583015

Name PFKFB3_A18_A11_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND7706_0
Workunit 31547225
Created 13 Dec 2025, 17:17:32 UTC
Sent 13 Dec 2025, 17:17:35 UTC
Report deadline 18 Dec 2025, 17:17:35 UTC
Received 14 Dec 2025, 2:17:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641471
Run time 6 hours 32 min 56 sec
CPU time 5 hours 58 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,613.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 780.89 MB
Peak swap size 8.60 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:33:50 (4728): wrapper (7.9.26016): starting
19:33:50 (4728): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A11_0.pdb
QB_A18_A11_0.xml
QB_A18_A11_equil.pdb
QB_A18_A11.inpcrd
QB_A18_A11_input.yaml
QB_A18_A11_mdlambda.pdb
QB_A18_A11_min.pdb
QB_A18_A11_npt.pdb
QB_A18_A11.pdb
QB_A18_A11.prmtop
QB_A18_A11_sys.xml
QB_A18_A11_therm.pdb
run.bat
run.sh
19:33:52 (4728): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:33:52 (4728): 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\0\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\0\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
02:06:05 (4728): C:/Windows/system32/cmd.exe exited; CPU time 21512.375000
02:06:05 (4728): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 444828189 bytes.
Dumping objects ->
{3835253} normal block at 0x00000189FD7D36A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x00000189FBA24B20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x00000189FBA24A40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835220} normal block at 0x00000189FBA24E30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x00000189FBA24DC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835178} normal block at 0x00000189FD744050, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835165} normal block at 0x00000189FBA1D580, 8 bytes long.
 Data: <  &#228;&#251;&#137;   > 00 00 E4 FB 89 01 00 00 
{3833959} normal block at 0x00000189FBA1DFD0, 8 bytes long.
 Data: <0&#215;&#160;&#251;&#137;   > 30 D7 A0 FB 89 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000189FBA10AF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000189FBA11E20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000189FBA25D10, 16 bytes long.
 Data: <&#200;h&#162;&#251;&#137;           > C8 68 A2 FB 89 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000189FBA25C70, 16 bytes long.
 Data: <&#160;h&#162;&#251;&#137;           > A0 68 A2 FB 89 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000189FBA1F9C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000189FBA25AE0, 16 bytes long.
 Data: <xh&#162;&#251;&#137;           > 78 68 A2 FB 89 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000189FBA258B0, 16 bytes long.
 Data: <Ph&#162;&#251;&#137;           > 50 68 A2 FB 89 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000189FBA26030, 16 bytes long.
 Data: <(h&#162;&#251;&#137;           > 28 68 A2 FB 89 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000189FBA26350, 16 bytes long.
 Data: < h&#162;&#251;&#137;           > 00 68 A2 FB 89 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000189FBA24AB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000189FBA25E00, 16 bytes long.
 Data: <X&#242;&#160;&#251;&#137;           > 58 F2 A0 FB 89 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000189FBA1F8A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000189FBA25B30, 16 bytes long.
 Data: <0&#242;&#160;&#251;&#137;           > 30 F2 A0 FB 89 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000189FBA25D60, 16 bytes long.
 Data: < &#242;&#160;&#251;&#137;           > 08 F2 A0 FB 89 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000189FBA25630, 16 bytes long.
 Data: <&#224;&#241;&#160;&#251;&#137;           > E0 F1 A0 FB 89 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000189FBA261C0, 16 bytes long.
 Data: <&#184;&#241;&#160;&#251;&#137;           > B8 F1 A0 FB 89 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000189FBA260D0, 16 bytes long.
 Data: < &#241;&#160;&#251;&#137;           > 90 F1 A0 FB 89 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000189FBA256D0, 16 bytes long.
 Data: <h&#241;&#160;&#251;&#137;           > 68 F1 A0 FB 89 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000189FBA1FDE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000189FBA25E50, 16 bytes long.
 Data: <@&#241;&#160;&#251;&#137;           > 40 F1 A0 FB 89 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000189FBA0F140, 320 bytes long.
 Data: <P^&#162;&#251;&#137;   &#224;&#253;&#161;&#251;&#137;   > 50 5E A2 FB 89 01 00 00 E0 FD A1 FB 89 01 00 00 
{275} normal block at 0x00000189FBA255E0, 16 bytes long.
 Data: <&#224;g&#162;&#251;&#137;           > E0 67 A2 FB 89 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000189FBA25680, 16 bytes long.
 Data: <&#184;g&#162;&#251;&#137;           > B8 67 A2 FB 89 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000189FBA1FF60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000189FBA25FE0, 16 bytes long.
 Data: < g&#162;&#251;&#137;           > 90 67 A2 FB 89 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000189FBA1F780, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000189FBA263A0, 16 bytes long.
 Data: <&#216;f&#162;&#251;&#137;           > D8 66 A2 FB 89 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000189FBA25F40, 16 bytes long.
 Data: <&#176;f&#162;&#251;&#137;           > B0 66 A2 FB 89 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000189FBA25860, 16 bytes long.
 Data: < f&#162;&#251;&#137;           > 88 66 A2 FB 89 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000189FBA25900, 16 bytes long.
 Data: <`f&#162;&#251;&#137;           > 60 66 A2 FB 89 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000189FBA25BD0, 16 bytes long.
 Data: <8f&#162;&#251;&#137;           > 38 66 A2 FB 89 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000189FBA257C0, 16 bytes long.
 Data: < f&#162;&#251;&#137;           > 10 66 A2 FB 89 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000189FBA25810, 16 bytes long.
 Data: <&#208;I&#162;&#251;&#137;           > D0 49 A2 FB 89 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000189FBA249D0, 40 bytes long.
 Data: < X&#162;&#251;&#137;   P@t&#253;&#137;   > 10 58 A2 FB 89 01 00 00 50 40 74 FD 89 01 00 00 
{261} normal block at 0x00000189FBA26530, 16 bytes long.
 Data: <&#240;e&#162;&#251;&#137;           > F0 65 A2 FB 89 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000189FBA259F0, 16 bytes long.
 Data: <&#200;e&#162;&#251;&#137;           > C8 65 A2 FB 89 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000189FBA201A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000189FBA25720, 16 bytes long.
 Data: <&#160;e&#162;&#251;&#137;           > A0 65 A2 FB 89 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000189FBA265A0, 992 bytes long.
 Data: < W&#162;&#251;&#137;   &#160; &#162;&#251;&#137;   > 20 57 A2 FB 89 01 00 00 A0 01 A2 FB 89 01 00 00 
{93} normal block at 0x00000189FBA1FE40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000189FBA1D800, 16 bytes long.
 Data: <  &#161;&#251;&#137;           > 20 03 A1 FB 89 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000189FBA10320, 40 bytes long.
 Data: < &#216;&#161;&#251;&#137;   @&#254;&#161;&#251;&#137;   > 00 D8 A1 FB 89 01 00 00 40 FE A1 FB 89 01 00 00 
{70} normal block at 0x00000189FBA1D7B0, 16 bytes long.
 Data: < &#234;@&#167;&#246;           > 80 EA 40 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000189FBA1D260, 16 bytes long.
 Data: <@&#233;@&#167;&#246;           > 40 E9 40 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000189FBA1D760, 16 bytes long.
 Data: <&#248;W=&#167;&#246;           > F8 57 3D A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000189FBA1D940, 16 bytes long.
 Data: <&#216;W=&#167;&#246;           > D8 57 3D A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000189FBA1D4E0, 16 bytes long.
 Data: <P =&#167;&#246;           > 50 04 3D A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000189FBA1E020, 16 bytes long.
 Data: <0 =&#167;&#246;           > 30 04 3D A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000189FBA1DBC0, 16 bytes long.
 Data: <&#224; =&#167;&#246;           > E0 02 3D A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000189FBA1DE90, 16 bytes long.
 Data: <  =&#167;&#246;           > 10 04 3D A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000189FBA1D3A0, 16 bytes long.
 Data: <p =&#167;&#246;           > 70 04 3D A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000189FBA1DF30, 16 bytes long.
 Data: < &#192;;&#167;&#246;           > 18 C0 3B A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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