Task 38601688

Name PTP1B_A07_A15_r0_4-QUICO_ATM_GAFF2_NAGL_PTP1B-4-6-RND8336_0
Workunit 31556208
Created 9 Apr 2026, 16:27:17 UTC
Sent 9 Apr 2026, 16:27:23 UTC
Report deadline 14 Apr 2026, 16:27:23 UTC
Received 9 Apr 2026, 20:07:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648332
Run time 3 hours 16 min 39 sec
CPU time 3 hours 10 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,714.37 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 629.25 MB
Peak swap size 8.26 GB
Peak disk usage 3.10 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:51:04 (36656): wrapper (7.9.26016): starting
12:51:04 (36656): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A15_0.pdb
QB_A07_A15_0.xml
QB_A07_A15.inpcrd
QB_A07_A15_input.yaml
QB_A07_A15.pdb
QB_A07_A15.prmtop
QB_A07_A15_sys.xml
run.bat
run.sh
12:51:05 (36656): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:51:05 (36656): 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
16:07:00 (36656): C:/Windows/system32/cmd.exe exited; CPU time 11413.968750
16:07:00 (36656): 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: 238135107 bytes.
Dumping objects ->
{3835219} normal block at 0x000001BE72F449F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001BE72F44910, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001BE72F44980, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x000001BE72F45010, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001BE72F44FA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x000001BE74BF6380, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x000001BE74C0E7D0, 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) : {3835130} normal block at 0x000001BE72F3D450, 8 bytes long.
 Data: <  &#239;r&#190;   > 00 00 EF 72 BE 01 00 00 
{3834528} normal block at 0x000001BE74C0E5C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001BE72F3D9A0, 8 bytes long.
 Data: <&#192;&#213;&#242;r&#190;   > C0 D5 F2 72 BE 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001BE72F30FF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BE72F31B30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001BE72F45930, 16 bytes long.
 Data: < h&#244;r&#190;           > 08 68 F4 72 BE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BE72F46060, 16 bytes long.
 Data: <&#224;g&#244;r&#190;           > E0 67 F4 72 BE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BE72F40FF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001BE72F45CA0, 16 bytes long.
 Data: <&#184;g&#244;r&#190;           > B8 67 F4 72 BE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BE72F46010, 16 bytes long.
 Data: < g&#244;r&#190;           > 90 67 F4 72 BE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BE72F458E0, 16 bytes long.
 Data: <hg&#244;r&#190;           > 68 67 F4 72 BE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BE72F461F0, 16 bytes long.
 Data: <@g&#244;r&#190;           > 40 67 F4 72 BE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BE72F44AD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001BE72F46240, 16 bytes long.
 Data: <&#248; &#243;r&#190;           > F8 05 F3 72 BE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BE72F41110, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001BE72F45570, 16 bytes long.
 Data: <&#208; &#243;r&#190;           > D0 05 F3 72 BE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BE72F45A20, 16 bytes long.
 Data: <&#168; &#243;r&#190;           > A8 05 F3 72 BE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BE72F45890, 16 bytes long.
 Data: <  &#243;r&#190;           > 80 05 F3 72 BE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BE72F45BB0, 16 bytes long.
 Data: <X &#243;r&#190;           > 58 05 F3 72 BE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BE72F45C50, 16 bytes long.
 Data: <0 &#243;r&#190;           > 30 05 F3 72 BE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BE72F45750, 16 bytes long.
 Data: <  &#243;r&#190;           > 08 05 F3 72 BE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BE72F40810, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001BE72F46380, 16 bytes long.
 Data: <&#224; &#243;r&#190;           > E0 04 F3 72 BE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BE72F304E0, 320 bytes long.
 Data: < c&#244;r&#190;     &#244;r&#190;   > 80 63 F4 72 BE 01 00 00 10 08 F4 72 BE 01 00 00 
{269} normal block at 0x000001BE72F46470, 16 bytes long.
 Data: < g&#244;r&#190;           > 20 67 F4 72 BE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BE72F45F20, 16 bytes long.
 Data: <&#248;f&#244;r&#190;           > F8 66 F4 72 BE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BE72F410B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001BE72F45700, 16 bytes long.
 Data: <&#208;f&#244;r&#190;           > D0 66 F4 72 BE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BE72F40750, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001BE72F45B10, 16 bytes long.
 Data: < f&#244;r&#190;           > 18 66 F4 72 BE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BE72F457F0, 16 bytes long.
 Data: <&#240;e&#244;r&#190;           > F0 65 F4 72 BE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BE72F45E80, 16 bytes long.
 Data: <&#200;e&#244;r&#190;           > C8 65 F4 72 BE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BE72F45C00, 16 bytes long.
 Data: <&#160;e&#244;r&#190;           > A0 65 F4 72 BE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BE72F45E30, 16 bytes long.
 Data: <xe&#244;r&#190;           > 78 65 F4 72 BE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BE72F45ED0, 16 bytes long.
 Data: <Pe&#244;r&#190;           > 50 65 F4 72 BE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BE72F456B0, 16 bytes long.
 Data: < M&#244;r&#190;           > 00 4D F4 72 BE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BE72F44D00, 40 bytes long.
 Data: <&#176;V&#244;r&#190;    c&#191;t&#190;   > B0 56 F4 72 BE 01 00 00 80 63 BF 74 BE 01 00 00 
{255} normal block at 0x000001BE72F45D40, 16 bytes long.
 Data: <0e&#244;r&#190;           > 30 65 F4 72 BE 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001BE72F45660, 16 bytes long.
 Data: < e&#244;r&#190;           > 08 65 F4 72 BE 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001BE72F405D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001BE72F45840, 16 bytes long.
 Data: <&#224;d&#244;r&#190;           > E0 64 F4 72 BE 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001BE72F464E0, 992 bytes long.
 Data: <@X&#244;r&#190;   &#208; &#244;r&#190;   > 40 58 F4 72 BE 01 00 00 D0 05 F4 72 BE 01 00 00 
{87} normal block at 0x000001BE72F40690, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001BE72F3DD60, 16 bytes long.
 Data: < &#237;&#242;r&#190;           > 00 ED F2 72 BE 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001BE72F2ED00, 40 bytes long.
 Data: <`&#221;&#243;r&#190;     &#244;r&#190;   > 60 DD F3 72 BE 01 00 00 90 06 F4 72 BE 01 00 00 
{64} normal block at 0x000001BE72F3D1D0, 16 bytes long.
 Data: < &#234;&#146;#&#246;           > 80 EA 92 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BE72F3DC70, 16 bytes long.
 Data: <@&#233;&#146;#&#246;           > 40 E9 92 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BE72F3D680, 16 bytes long.
 Data: <&#248;W #&#246;           > F8 57 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BE72F3D900, 16 bytes long.
 Data: <&#216;W #&#246;           > D8 57 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BE72F3D4F0, 16 bytes long.
 Data: <P  #&#246;           > 50 04 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BE72F3D810, 16 bytes long.
 Data: <0  #&#246;           > 30 04 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001BE72F3D8B0, 16 bytes long.
 Data: <&#224;  #&#246;           > E0 02 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001BE72F3DA40, 16 bytes long.
 Data: <   #&#246;           > 10 04 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001BE72F3D770, 16 bytes long.
 Data: <p  #&#246;           > 70 04 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001BE72F3D7C0, 16 bytes long.
 Data: < &#192; #&#246;           > 18 C0 8D 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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