Task 38644110

Name shp2_A03_A13_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND3503_0
Workunit 31589945
Created 8 May 2026, 4:29:52 UTC
Sent 8 May 2026, 4:29:54 UTC
Report deadline 13 May 2026, 4:29:54 UTC
Received 8 May 2026, 11:34:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 573558
Run time 6 hours 54 min 34 sec
CPU time 6 hours 46 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,851.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 882.04 MB
Peak swap size 3.45 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:38:28 (41744): wrapper (7.9.26016): starting
21:38:28 (41744): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A13_0.pdb
QB_A03_A13_0.xml
QB_A03_A13.inpcrd
QB_A03_A13_input.yaml
QB_A03_A13.pdb
QB_A03_A13.prmtop
QB_A03_A13_sys.xml
run.bat
run.sh
21:38:40 (41744): Library/usr/bin/tar.exe exited; CPU time 0.203125
21:38:40 (41744): 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
04:32:32 (41744): C:/Windows/system32/cmd.exe exited; CPU time 24359.937500
04:32:32 (41744): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 458566041 bytes.
Dumping objects ->
{3835215} normal block at 0x000001A8C2AB5710, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000001A8C2AB56A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x000001A8C2AB5630, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835182} normal block at 0x000001A8C2AB5BE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x000001A8C2AB5B70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835140} normal block at 0x000001A8C4689620, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835129} normal block at 0x000001A8C2FDCB90, 140 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) : {3835126} normal block at 0x000001A8C2AAEE90, 8 bytes long.
 Data: <  &#254;&#194;&#168;   > 00 00 FE C2 A8 01 00 00 
{3834525} normal block at 0x000001A8C2FDD7C0, 140 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 0x000001A8C2AAEF30, 8 bytes long.
 Data: <&#160; a&#196;&#168;   > A0 05 61 C4 A8 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001A8C2AA1290, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A8C2AA2130, 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 0x000001A8C2AB6AD0, 16 bytes long.
 Data: <&#184;s&#171;&#194;&#168;           > B8 73 AB C2 A8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A8C2AB6A80, 16 bytes long.
 Data: < s&#171;&#194;&#168;           > 90 73 AB C2 A8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A8C2AB1FD0, 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 0x000001A8C2AB60D0, 16 bytes long.
 Data: <hs&#171;&#194;&#168;           > 68 73 AB C2 A8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A8C2AB63F0, 16 bytes long.
 Data: <@s&#171;&#194;&#168;           > 40 73 AB C2 A8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A8C2AB6F30, 16 bytes long.
 Data: < s&#171;&#194;&#168;           > 18 73 AB C2 A8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A8C2AB68F0, 16 bytes long.
 Data: <&#240;r&#171;&#194;&#168;           > F0 72 AB C2 A8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A8C2A9EE40, 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 0x000001A8C2AB68A0, 16 bytes long.
 Data: <&#184;&#243;&#169;&#194;&#168;           > B8 F3 A9 C2 A8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A8C2AB1F10, 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 0x000001A8C2AB65D0, 16 bytes long.
 Data: < &#243;&#169;&#194;&#168;           > 90 F3 A9 C2 A8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A8C2AB6B20, 16 bytes long.
 Data: <h&#243;&#169;&#194;&#168;           > 68 F3 A9 C2 A8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A8C2AB6DA0, 16 bytes long.
 Data: <@&#243;&#169;&#194;&#168;           > 40 F3 A9 C2 A8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A8C2AB64E0, 16 bytes long.
 Data: < &#243;&#169;&#194;&#168;           > 18 F3 A9 C2 A8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A8C2AB6800, 16 bytes long.
 Data: <&#240;&#242;&#169;&#194;&#168;           > F0 F2 A9 C2 A8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A8C2AB6D50, 16 bytes long.
 Data: <&#200;&#242;&#169;&#194;&#168;           > C8 F2 A9 C2 A8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A8C2AB1F70, 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 0x000001A8C2AB6EE0, 16 bytes long.
 Data: <&#160;&#242;&#169;&#194;&#168;           > A0 F2 A9 C2 A8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A8C2A9F2A0, 320 bytes long.
 Data: <&#224;n&#171;&#194;&#168;   p &#171;&#194;&#168;   > E0 6E AB C2 A8 01 00 00 70 1F AB C2 A8 01 00 00 
{267} normal block at 0x000001A8C2AB6850, 16 bytes long.
 Data: <&#208;r&#171;&#194;&#168;           > D0 72 AB C2 A8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A8C2AB67B0, 16 bytes long.
 Data: <&#168;r&#171;&#194;&#168;           > A8 72 AB C2 A8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A8C2AB2390, 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 0x000001A8C2AB6990, 16 bytes long.
 Data: < r&#171;&#194;&#168;           > 80 72 AB C2 A8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A8C2AB28D0, 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 0x000001A8C2AB6E40, 16 bytes long.
 Data: <&#200;q&#171;&#194;&#168;           > C8 71 AB C2 A8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A8C2AB6490, 16 bytes long.
 Data: <&#160;q&#171;&#194;&#168;           > A0 71 AB C2 A8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A8C2AB69E0, 16 bytes long.
 Data: <xq&#171;&#194;&#168;           > 78 71 AB C2 A8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A8C2AB6940, 16 bytes long.
 Data: <Pq&#171;&#194;&#168;           > 50 71 AB C2 A8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A8C2AB66C0, 16 bytes long.
 Data: <(q&#171;&#194;&#168;           > 28 71 AB C2 A8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A8C2AB6A30, 16 bytes long.
 Data: < q&#171;&#194;&#168;           > 00 71 AB C2 A8 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A8C2AB6670, 16 bytes long.
 Data: <&#192;&#211;&#169;&#194;&#168;           > C0 D3 A9 C2 A8 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001A8C2A9D3C0, 40 bytes long.
 Data: <pf&#171;&#194;&#168;    &#150;h&#196;&#168;   > 70 66 AB C2 A8 01 00 00 20 96 68 C4 A8 01 00 00 
{253} normal block at 0x000001A8C2AB6DF0, 16 bytes long.
 Data: <&#224;p&#171;&#194;&#168;           > E0 70 AB C2 A8 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001A8C2AB6E90, 16 bytes long.
 Data: <&#184;p&#171;&#194;&#168;           > B8 70 AB C2 A8 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001A8C2AB1EB0, 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 0x000001A8C2AB63A0, 16 bytes long.
 Data: < p&#171;&#194;&#168;           > 90 70 AB C2 A8 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001A8C2AB7090, 992 bytes long.
 Data: <&#160;c&#171;&#194;&#168;   &#176; &#171;&#194;&#168;   > A0 63 AB C2 A8 01 00 00 B0 1E AB C2 A8 01 00 00 
{85} normal block at 0x000001A8C2AB2690, 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 0x000001A8C2AAE3A0, 16 bytes long.
 Data: <&#208;&#199;&#169;&#194;&#168;           > D0 C7 A9 C2 A8 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001A8C2A9C7D0, 40 bytes long.
 Data: <&#160;&#227;&#170;&#194;&#168;    &&#171;&#194;&#168;   > A0 E3 AA C2 A8 01 00 00 90 26 AB C2 A8 01 00 00 
{62} normal block at 0x000001A8C2AAEEE0, 16 bytes long.
 Data: < &#234;&#161;&#168;&#247;           > 80 EA A1 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A8C2AAEDF0, 16 bytes long.
 Data: <@&#233;&#161;&#168;&#247;           > 40 E9 A1 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A8C2AAECB0, 16 bytes long.
 Data: <&#248;W&#158;&#168;&#247;           > F8 57 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A8C2AAEB20, 16 bytes long.
 Data: <&#216;W&#158;&#168;&#247;           > D8 57 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A8C2AAE300, 16 bytes long.
 Data: <P &#158;&#168;&#247;           > 50 04 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001A8C2AAE990, 16 bytes long.
 Data: <0 &#158;&#168;&#247;           > 30 04 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001A8C2AAEA80, 16 bytes long.
 Data: <&#224; &#158;&#168;&#247;           > E0 02 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001A8C2AAE350, 16 bytes long.
 Data: <  &#158;&#168;&#247;           > 10 04 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001A8C2AAE850, 16 bytes long.
 Data: <p &#158;&#168;&#247;           > 70 04 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001A8C2AAEA30, 16 bytes long.
 Data: < &#192;&#156;&#168;&#247;           > 18 C0 9C A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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