Task 38623437

Name p38_A22_A17_r0_5-QUICO_ATM_GAFF2_NAGL_p38-5-6-RND3511_0
Workunit 31574049
Created 21 Apr 2026, 12:51:10 UTC
Sent 21 Apr 2026, 12:51:14 UTC
Report deadline 26 Apr 2026, 12:51:14 UTC
Received 21 Apr 2026, 18:06:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627984
Run time 5 hours 15 min 35 sec
CPU time 5 hours 28 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,104.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 720.37 MB
Peak swap size 14.35 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
15:53:06 (1156): wrapper (7.9.26016): starting
15:53:06 (1156): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A17_0.pdb
QB_A22_A17_0.xml
QB_A22_A17.inpcrd
QB_A22_A17_input.yaml
QB_A22_A17.pdb
QB_A22_A17.prmtop
QB_A22_A17_sys.xml
run.bat
run.sh
15:53:09 (1156): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:53:09 (1156): 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\76\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\76\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
21:05:35 (1156): C:/Windows/system32/cmd.exe exited; CPU time 19733.281250
21:05:35 (1156): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 247639267 bytes.
Dumping objects ->
{3835297} normal block at 0x000001764A1D0FE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x000001764A1D1210, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000001764A1D1EC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x000001764A1D17C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000001764A1D1BB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x000001764A2C5D40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000001764A216500, 180 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) : {3835208} normal block at 0x00000176484E1450, 8 bytes long.
 Data: <  CHv   > 00 00 43 48 76 01 00 00 
{3834567} normal block at 0x000001764A2159C0, 180 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 0x00000176484E1400, 8 bytes long.
 Data: <&#240;)NHv   > F0 29 4E 48 76 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x00000176484E1ED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000176484CAE80, 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 0x00000176484D6F30, 16 bytes long.
 Data: <82NHv           > 38 32 4E 48 76 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000176484D6EE0, 16 bytes long.
 Data: < 2NHv           > 10 32 4E 48 76 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000176484DE770, 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 0x00000176484D6DA0, 16 bytes long.
 Data: <&#232;1NHv           > E8 31 4E 48 76 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000176484D6D50, 16 bytes long.
 Data: <&#192;1NHv           > C0 31 4E 48 76 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000176484D71B0, 16 bytes long.
 Data: < 1NHv           > 98 31 4E 48 76 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000176484D6D00, 16 bytes long.
 Data: <p1NHv           > 70 31 4E 48 76 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000176484DB690, 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 0x00000176484D6A30, 16 bytes long.
 Data: < &#202;LHv           > 18 CA 4C 48 76 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000176484DDF30, 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 0x00000176484D6990, 16 bytes long.
 Data: <&#240;&#201;LHv           > F0 C9 4C 48 76 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000176484D69E0, 16 bytes long.
 Data: <&#200;&#201;LHv           > C8 C9 4C 48 76 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000176484D78E0, 16 bytes long.
 Data: <&#160;&#201;LHv           > A0 C9 4C 48 76 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000176484D7520, 16 bytes long.
 Data: <x&#201;LHv           > 78 C9 4C 48 76 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000176484E1A40, 16 bytes long.
 Data: <P&#201;LHv           > 50 C9 4C 48 76 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000176484E1630, 16 bytes long.
 Data: <(&#201;LHv           > 28 C9 4C 48 76 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000176484DDA50, 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 0x00000176484E1950, 16 bytes long.
 Data: < &#201;LHv           > 00 C9 4C 48 76 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000176484CC900, 320 bytes long.
 Data: <P NHv   P&#218;MHv   > 50 19 4E 48 76 01 00 00 50 DA 4D 48 76 01 00 00 
{267} normal block at 0x00000176484E1810, 16 bytes long.
 Data: <P1NHv           > 50 31 4E 48 76 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000176484E13B0, 16 bytes long.
 Data: <(1NHv           > 28 31 4E 48 76 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000176484DE3B0, 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 0x00000176484E19F0, 16 bytes long.
 Data: < 1NHv           > 00 31 4E 48 76 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000176484DDE10, 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 0x00000176484E1360, 16 bytes long.
 Data: <H0NHv           > 48 30 4E 48 76 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000176484E14A0, 16 bytes long.
 Data: < 0NHv           > 20 30 4E 48 76 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000176484E1310, 16 bytes long.
 Data: <&#248;/NHv           > F8 2F 4E 48 76 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000176484E1860, 16 bytes long.
 Data: <&#208;/NHv           > D0 2F 4E 48 76 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000176484E15E0, 16 bytes long.
 Data: <&#168;/NHv           > A8 2F 4E 48 76 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000176484E1720, 16 bytes long.
 Data: <&#128;/NHv           > 80 2F 4E 48 76 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000176484E14F0, 16 bytes long.
 Data: <&#160; MHv           > A0 B9 4D 48 76 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000176484DB9A0, 40 bytes long.
 Data: <&#240; NHv   @],Jv   > F0 14 4E 48 76 01 00 00 40 5D 2C 4A 76 01 00 00 
{253} normal block at 0x00000176484E17C0, 16 bytes long.
 Data: <`/NHv           > 60 2F 4E 48 76 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000176484E16D0, 16 bytes long.
 Data: <8/NHv           > 38 2F 4E 48 76 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000176484DDD50, 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 0x00000176484E1900, 16 bytes long.
 Data: < /NHv           > 10 2F 4E 48 76 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000176484E2F10, 992 bytes long.
 Data: <  NHv   P&#221;MHv   > 00 19 4E 48 76 01 00 00 50 DD 4D 48 76 01 00 00 
{85} normal block at 0x00000176484DD9F0, 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 0x00000176484D6BC0, 16 bytes long.
 Data: <&#224;&#183;MHv           > E0 B7 4D 48 76 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000176484DB7E0, 40 bytes long.
 Data: <&#192;kMHv   &#240;&#217;MHv   > C0 6B 4D 48 76 01 00 00 F0 D9 4D 48 76 01 00 00 
{62} normal block at 0x00000176484D7110, 16 bytes long.
 Data: <&#128;&#234;w&#128;&#246;           > 80 EA 77 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000176484D6F80, 16 bytes long.
 Data: <@&#233;w&#128;&#246;           > 40 E9 77 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000176484D77A0, 16 bytes long.
 Data: <&#248;Wt&#128;&#246;           > F8 57 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000176484D7480, 16 bytes long.
 Data: <&#216;Wt&#128;&#246;           > D8 57 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000176484D7750, 16 bytes long.
 Data: <P t&#128;&#246;           > 50 04 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000176484D72A0, 16 bytes long.
 Data: <0 t&#128;&#246;           > 30 04 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000176484D7700, 16 bytes long.
 Data: <&#224; t&#128;&#246;           > E0 02 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000176484D7610, 16 bytes long.
 Data: <  t&#128;&#246;           > 10 04 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000176484D7390, 16 bytes long.
 Data: <p t&#128;&#246;           > 70 04 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000176484D6B70, 16 bytes long.
 Data: < &#192;r&#128;&#246;           > 18 C0 72 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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