Task 38612268

Name p38_A22_A10_r0_3-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND8432_0
Workunit 31564901
Created 16 Apr 2026, 5:03:38 UTC
Sent 16 Apr 2026, 5:03:40 UTC
Report deadline 21 Apr 2026, 5:03:40 UTC
Received 16 Apr 2026, 19:06:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651345
Run time 5 hours 55 min 19 sec
CPU time 5 hours 36 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,135.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 660.40 MB
Peak swap size 12.96 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:52:02 (16788): wrapper (7.9.26016): starting
07:52:02 (16788): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A10_0.pdb
QB_A22_A10_0.xml
QB_A22_A10.inpcrd
QB_A22_A10_input.yaml
QB_A22_A10.pdb
QB_A22_A10.prmtop
QB_A22_A10_sys.xml
run.bat
run.sh
07:52:03 (16788): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:52:03 (16788): 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
13:46:38 (16788): C:/Windows/system32/cmd.exe exited; CPU time 20172.796875
13:46:38 (16788): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 256216037 bytes.
Dumping objects ->
{3835564} normal block at 0x0000026F313D1C40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x0000026F313D1EE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x0000026F313D1BD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835531} normal block at 0x0000026F313D1E70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x0000026F313D1D90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835489} normal block at 0x0000026F314C9440, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x0000026F2F6642F0, 235 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) : {3835475} normal block at 0x0000026F2F65D700, 8 bytes long.
 Data: <  &#180;/o   > 00 00 B4 2F 6F 02 00 00 
{3834699} normal block at 0x0000026F2F6641C0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000026F2F65DA20, 8 bytes long.
 Data: <P&#212;d/o   > 50 D4 64 2F 6F 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000026F2F651240, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026F2F651930, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000026F2F6648D0, 16 bytes long.
 Data: < \f/o           > 98 5C 66 2F 6F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026F2F664F60, 16 bytes long.
 Data: <p\f/o           > 70 5C 66 2F 6F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026F2F660270, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000026F2F665230, 16 bytes long.
 Data: <H\f/o           > 48 5C 66 2F 6F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026F2F665370, 16 bytes long.
 Data: < \f/o           > 20 5C 66 2F 6F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026F2F664F10, 16 bytes long.
 Data: <&#248;[f/o           > F8 5B 66 2F 6F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026F2F664B50, 16 bytes long.
 Data: <&#208;[f/o           > D0 5B 66 2F 6F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026F2F64EB90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000026F2F664880, 16 bytes long.
 Data: <X f/o           > 58 01 66 2F 6F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026F2F660210, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000026F2F6651E0, 16 bytes long.
 Data: <0 f/o           > 30 01 66 2F 6F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026F2F6650A0, 16 bytes long.
 Data: <  f/o           > 08 01 66 2F 6F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026F2F6647E0, 16 bytes long.
 Data: <&#224; f/o           > E0 00 66 2F 6F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026F2F664D80, 16 bytes long.
 Data: <&#184; f/o           > B8 00 66 2F 6F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026F2F665050, 16 bytes long.
 Data: <  f/o           > 90 00 66 2F 6F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026F2F665140, 16 bytes long.
 Data: <h f/o           > 68 00 66 2F 6F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026F2F660810, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000026F2F664BA0, 16 bytes long.
 Data: <@ f/o           > 40 00 66 2F 6F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026F2F660040, 320 bytes long.
 Data: <&#160;Kf/o     f/o   > A0 4B 66 2F 6F 02 00 00 10 08 66 2F 6F 02 00 00 
{271} normal block at 0x0000026F2F664EC0, 16 bytes long.
 Data: <&#176;[f/o           > B0 5B 66 2F 6F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026F2F664970, 16 bytes long.
 Data: < [f/o           > 88 5B 66 2F 6F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026F2F6610B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000026F2F664D30, 16 bytes long.
 Data: <`[f/o           > 60 5B 66 2F 6F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026F2F660F30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000026F2F664790, 16 bytes long.
 Data: <&#168;Zf/o           > A8 5A 66 2F 6F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026F2F664AB0, 16 bytes long.
 Data: < Zf/o           > 80 5A 66 2F 6F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026F2F665000, 16 bytes long.
 Data: <XZf/o           > 58 5A 66 2F 6F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026F2F664CE0, 16 bytes long.
 Data: <0Zf/o           > 30 5A 66 2F 6F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026F2F6652D0, 16 bytes long.
 Data: < Zf/o           > 08 5A 66 2F 6F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026F2F664BF0, 16 bytes long.
 Data: <&#224;Yf/o           > E0 59 66 2F 6F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026F2F665190, 16 bytes long.
 Data: <&#240;&#189;d/o           > F0 BD 64 2F 6F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026F2F64BDF0, 40 bytes long.
 Data: < Qf/o   @&#148;L1o   > 90 51 66 2F 6F 02 00 00 40 94 4C 31 6F 02 00 00 
{257} normal block at 0x0000026F2F665460, 16 bytes long.
 Data: <&#192;Yf/o           > C0 59 66 2F 6F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026F2F664C90, 16 bytes long.
 Data: < Yf/o           > 98 59 66 2F 6F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000026F2F660D50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000026F2F6650F0, 16 bytes long.
 Data: <pYf/o           > 70 59 66 2F 6F 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000026F2F665970, 992 bytes long.
 Data: <&#240;Pf/o   P f/o   > F0 50 66 2F 6F 02 00 00 50 0D 66 2F 6F 02 00 00 
{89} normal block at 0x0000026F2F660C90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000026F2F65DC50, 16 bytes long.
 Data: <&#192;&#195;d/o           > C0 C3 64 2F 6F 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000026F2F64C3C0, 40 bytes long.
 Data: <P&#220;e/o     f/o   > 50 DC 65 2F 6F 02 00 00 90 0C 66 2F 6F 02 00 00 
{66} normal block at 0x0000026F2F65D070, 16 bytes long.
 Data: < &#234;8 &#246;           > 80 EA 38 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026F2F65D9D0, 16 bytes long.
 Data: <@&#233;8 &#246;           > 40 E9 38 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026F2F65D480, 16 bytes long.
 Data: <&#248;W5 &#246;           > F8 57 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026F2F65D200, 16 bytes long.
 Data: <&#216;W5 &#246;           > D8 57 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026F2F65DCA0, 16 bytes long.
 Data: <P 5 &#246;           > 50 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026F2F65D4D0, 16 bytes long.
 Data: <0 5 &#246;           > 30 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026F2F65CE90, 16 bytes long.
 Data: <&#224; 5 &#246;           > E0 02 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026F2F65D610, 16 bytes long.
 Data: <  5 &#246;           > 10 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000026F2F65D7F0, 16 bytes long.
 Data: <p 5 &#246;           > 70 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000026F2F65CDA0, 16 bytes long.
 Data: < &#192;3 &#246;           > 18 C0 33 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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