Task 38628650

Name p38_2_A04_A03_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-3-6-RND8227_0
Workunit 31578261
Created 24 Apr 2026, 20:38:05 UTC
Sent 24 Apr 2026, 20:38:11 UTC
Report deadline 29 Apr 2026, 20:38:11 UTC
Received 25 Apr 2026, 18:02:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 163955
Run time 3 hours 19 min 26 sec
CPU time 3 hours 6 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,720.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 723.50 MB
Peak swap size 8.44 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:43:13 (36332): wrapper (7.9.26016): starting
16:43:13 (36332): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A03_0.pdb
QB_A04_A03_0.xml
QB_A04_A03.inpcrd
QB_A04_A03_input.yaml
QB_A04_A03.pdb
QB_A04_A03.prmtop
QB_A04_A03_sys.xml
run.bat
run.sh
16:43:14 (36332): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:43:14 (36332): 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 'G:\PROGRAM1\BOINC\DATA\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 'G:\PROGRAM1\BOINC\DATA\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
20:02:09 (36332): C:/Windows/system32/cmd.exe exited; CPU time 11179.390625
20:02:09 (36332): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 205592653 bytes.
Dumping objects ->
{3835280} normal block at 0x0000022FE8C3DF10, 48 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835269} normal block at 0x0000022FE8C3E060, 48 bytes long.
 Data: <HOME=G:\PROGRAM1> 48 4F 4D 45 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835258} normal block at 0x0000022FE6F15040, 48 bytes long.
 Data: <TMP=G:\PROGRAM1\> 54 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 5C 
{3835247} normal block at 0x0000022FE6F14FD0, 48 bytes long.
 Data: <TEMP=G:\PROGRAM1> 54 45 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835236} normal block at 0x0000022FE6F14F60, 48 bytes long.
 Data: <TMPDIR=G:\PROGRA> 54 4D 50 44 49 52 3D 47 3A 5C 50 52 4F 47 52 41 
{3835205} normal block at 0x0000022FE8C8A100, 64 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835194} normal block at 0x0000022FE8C9F180, 102 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) : {3835191} normal block at 0x0000022FE6F0D100, 8 bytes long.
 Data: <  &#233;&#230;/   > 00 00 E9 E6 2F 02 00 00 
{3834568} normal block at 0x0000022FE8C9E680, 102 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 0x0000022FE6F0D330, 8 bytes long.
 Data: < I&#209;&#232;/   > 20 49 D1 E8 2F 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000022FE6F01F40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022FE6EFEE70, 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 0x0000022FE6F15F70, 16 bytes long.
 Data: <&#216;j&#241;&#230;/           > D8 6A F1 E6 2F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022FE6F157F0, 16 bytes long.
 Data: <&#176;j&#241;&#230;/           > B0 6A F1 E6 2F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022FE6F11AE0, 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 0x0000022FE6F15AC0, 16 bytes long.
 Data: < j&#241;&#230;/           > 88 6A F1 E6 2F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022FE6F15A70, 16 bytes long.
 Data: <`j&#241;&#230;/           > 60 6A F1 E6 2F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022FE6F16560, 16 bytes long.
 Data: <8j&#241;&#230;/           > 38 6A F1 E6 2F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022FE6F15BB0, 16 bytes long.
 Data: < j&#241;&#230;/           > 10 6A F1 E6 2F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022FE6F150B0, 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 0x0000022FE6F15840, 16 bytes long.
 Data: <  &#240;&#230;/           > 88 16 F0 E6 2F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022FE6F10E20, 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 0x0000022FE6F15F20, 16 bytes long.
 Data: <` &#240;&#230;/           > 60 16 F0 E6 2F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022FE6F162E0, 16 bytes long.
 Data: <8 &#240;&#230;/           > 38 16 F0 E6 2F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022FE6F16100, 16 bytes long.
 Data: <  &#240;&#230;/           > 10 16 F0 E6 2F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022FE6F16510, 16 bytes long.
 Data: <&#232; &#240;&#230;/           > E8 15 F0 E6 2F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022FE6F15FC0, 16 bytes long.
 Data: <&#192; &#240;&#230;/           > C0 15 F0 E6 2F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022FE6F15930, 16 bytes long.
 Data: <  &#240;&#230;/           > 98 15 F0 E6 2F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022FE6F116C0, 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 0x0000022FE6F15E30, 16 bytes long.
 Data: <p &#240;&#230;/           > 70 15 F0 E6 2F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022FE6F01570, 320 bytes long.
 Data: <0^&#241;&#230;/   &#192; &#241;&#230;/   > 30 5E F1 E6 2F 02 00 00 C0 16 F1 E6 2F 02 00 00 
{277} normal block at 0x0000022FE6F161F0, 16 bytes long.
 Data: <&#240;i&#241;&#230;/           > F0 69 F1 E6 2F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022FE6F15D40, 16 bytes long.
 Data: <&#200;i&#241;&#230;/           > C8 69 F1 E6 2F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022FE6F11900, 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 0x0000022FE6F15CF0, 16 bytes long.
 Data: <&#160;i&#241;&#230;/           > A0 69 F1 E6 2F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022FE6F10EE0, 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 0x0000022FE6F16740, 16 bytes long.
 Data: <&#232;h&#241;&#230;/           > E8 68 F1 E6 2F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022FE6F166A0, 16 bytes long.
 Data: <&#192;h&#241;&#230;/           > C0 68 F1 E6 2F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022FE6F163D0, 16 bytes long.
 Data: < h&#241;&#230;/           > 98 68 F1 E6 2F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022FE6F15A20, 16 bytes long.
 Data: <ph&#241;&#230;/           > 70 68 F1 E6 2F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022FE6F166F0, 16 bytes long.
 Data: <Hh&#241;&#230;/           > 48 68 F1 E6 2F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022FE6F16380, 16 bytes long.
 Data: < h&#241;&#230;/           > 20 68 F1 E6 2F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022FE6F161A0, 16 bytes long.
 Data: < N&#241;&#230;/           > 10 4E F1 E6 2F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022FE6F14E10, 40 bytes long.
 Data: <&#160;a&#241;&#230;/    &#161;&#200;&#232;/   > A0 61 F1 E6 2F 02 00 00 00 A1 C8 E8 2F 02 00 00 
{263} normal block at 0x0000022FE6F16600, 16 bytes long.
 Data: < h&#241;&#230;/           > 00 68 F1 E6 2F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022FE6F15ED0, 16 bytes long.
 Data: <&#216;g&#241;&#230;/           > D8 67 F1 E6 2F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022FE6F110C0, 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 0x0000022FE6F15B10, 16 bytes long.
 Data: <&#176;g&#241;&#230;/           > B0 67 F1 E6 2F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022FE6F167B0, 992 bytes long.
 Data: < [&#241;&#230;/   &#192; &#241;&#230;/   > 10 5B F1 E6 2F 02 00 00 C0 10 F1 E6 2F 02 00 00 
{95} normal block at 0x0000022FE6F119C0, 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 0x0000022FE6F0D600, 16 bytes long.
 Data: <`&#255;&#239;&#230;/           > 60 FF EF E6 2F 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000022FE6EFFF60, 40 bytes long.
 Data: < &#214;&#240;&#230;/   &#192; &#241;&#230;/   > 00 D6 F0 E6 2F 02 00 00 C0 19 F1 E6 2F 02 00 00 
{72} normal block at 0x0000022FE6F0D290, 16 bytes long.
 Data: < &#234;&#192;&#181;&#246;           > 80 EA C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022FE6F0D150, 16 bytes long.
 Data: <@&#233;&#192;&#181;&#246;           > 40 E9 C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022FE6F0D9C0, 16 bytes long.
 Data: <&#248;W&#189;&#181;&#246;           > F8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022FE6F0DD30, 16 bytes long.
 Data: <&#216;W&#189;&#181;&#246;           > D8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022FE6F0DCE0, 16 bytes long.
 Data: <P &#189;&#181;&#246;           > 50 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022FE6F0D650, 16 bytes long.
 Data: <0 &#189;&#181;&#246;           > 30 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022FE6F0DA10, 16 bytes long.
 Data: <&#224; &#189;&#181;&#246;           > E0 02 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022FE6F0DBA0, 16 bytes long.
 Data: <  &#189;&#181;&#246;           > 10 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022FE6F0D8D0, 16 bytes long.
 Data: <p &#189;&#181;&#246;           > 70 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022FE6F0DBF0, 16 bytes long.
 Data: < &#192;&#187;&#181;&#246;           > 18 C0 BB B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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