Task 38607668

Name p38_A27_A06_r0_1-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND8085_1
Workunit 31560965
Created 14 Apr 2026, 12:35:14 UTC
Sent 14 Apr 2026, 12:35:20 UTC
Report deadline 19 Apr 2026, 12:35:20 UTC
Received 14 Apr 2026, 19:58:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643393
Run time 3 hours 11 min 18 sec
CPU time 3 hours 9 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,753.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.10 MB
Peak swap size 3.96 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:47:26 (4564): wrapper (7.9.26016): starting
18:47:26 (4564): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A06_0.pdb
QB_A27_A06_0.xml
QB_A27_A06.inpcrd
QB_A27_A06_input.yaml
QB_A27_A06.pdb
QB_A27_A06.prmtop
QB_A27_A06_sys.xml
run.bat
run.sh
18:47:27 (4564): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:47:27 (4564): 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
21:57:39 (4564): C:/Windows/system32/cmd.exe exited; CPU time 11370.671875
21:57:39 (4564): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 159415887 bytes.
Dumping objects ->
{3835216} normal block at 0x0000013A1B5D57A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x0000013A1B5D53B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x0000013A1B5D5A40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835183} normal block at 0x0000013A1B5D5340, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x0000013A1B5D5AB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835141} normal block at 0x0000013A1B579B00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835130} normal block at 0x0000013A1B4DCBE0, 141 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) : {3835127} normal block at 0x0000013A19AB6550, 8 bytes long.
 Data: <  &#168; :   > 00 00 A8 19 3A 01 00 00 
{3834529} normal block at 0x0000013A1B4DCE50, 141 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 0x0000013A19AB6FF0, 8 bytes long.
 Data: <&#208;f&#175; :   > D0 66 AF 19 3A 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000013A19ABF270, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000013A19AA4FC0, 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 0x0000013A19AC0DA0, 16 bytes long.
 Data: <h &#172; :           > 68 13 AC 19 3A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000013A19AC0D50, 16 bytes long.
 Data: <@ &#172; :           > 40 13 AC 19 3A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000013A19AB9CB0, 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 0x0000013A19AC0D00, 16 bytes long.
 Data: <  &#172; :           > 18 13 AC 19 3A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013A19AC0990, 16 bytes long.
 Data: <&#240; &#172; :           > F0 12 AC 19 3A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013A19AC0CB0, 16 bytes long.
 Data: <&#200; &#172; :           > C8 12 AC 19 3A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013A19AC08F0, 16 bytes long.
 Data: <&#160; &#172; :           > A0 12 AC 19 3A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013A19ABB100, 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 0x0000013A19AC08A0, 16 bytes long.
 Data: <XO&#170; :           > 58 4F AA 19 3A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013A19AB9BF0, 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 0x0000013A19AC05D0, 16 bytes long.
 Data: <0O&#170; :           > 30 4F AA 19 3A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013A19AC0B70, 16 bytes long.
 Data: < O&#170; :           > 08 4F AA 19 3A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000013A19AC02B0, 16 bytes long.
 Data: <&#224;N&#170; :           > E0 4E AA 19 3A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013A19AC0E90, 16 bytes long.
 Data: <&#184;N&#170; :           > B8 4E AA 19 3A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013A19AC0E40, 16 bytes long.
 Data: < N&#170; :           > 90 4E AA 19 3A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000013A19AC0210, 16 bytes long.
 Data: <hN&#170; :           > 68 4E AA 19 3A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013A19AB9230, 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 0x0000013A19AC0AD0, 16 bytes long.
 Data: <@N&#170; :           > 40 4E AA 19 3A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013A19AA4E40, 320 bytes long.
 Data: <&#208; &#172; :   0&#146;&#171; :   > D0 0A AC 19 3A 01 00 00 30 92 AB 19 3A 01 00 00 
{269} normal block at 0x0000013A19AC0940, 16 bytes long.
 Data: <  &#172; :           > 80 12 AC 19 3A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013A19AC06C0, 16 bytes long.
 Data: <X &#172; :           > 58 12 AC 19 3A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013A19AB9DD0, 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 0x0000013A19AC0850, 16 bytes long.
 Data: <0 &#172; :           > 30 12 AC 19 3A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000013A19AB9B90, 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 0x0000013A19AC0670, 16 bytes long.
 Data: <x &#172; :           > 78 11 AC 19 3A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000013A19AC0EE0, 16 bytes long.
 Data: <P &#172; :           > 50 11 AC 19 3A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000013A19AC09E0, 16 bytes long.
 Data: <( &#172; :           > 28 11 AC 19 3A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000013A19AC0530, 16 bytes long.
 Data: <  &#172; :           > 00 11 AC 19 3A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000013A19AC0260, 16 bytes long.
 Data: <&#216; &#172; :           > D8 10 AC 19 3A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000013A19AC0760, 16 bytes long.
 Data: <&#176; &#172; :           > B0 10 AC 19 3A 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000013A19AC0C60, 16 bytes long.
 Data: < &#176;&#171; :           > 90 B0 AB 19 3A 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000013A19ABB090, 40 bytes long.
 Data: <` &#172; :    &#155;W :   > 60 0C AC 19 3A 01 00 00 00 9B 57 1B 3A 01 00 00 
{255} normal block at 0x0000013A19AC0C10, 16 bytes long.
 Data: <  &#172; :           > 90 10 AC 19 3A 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000013A19AC00D0, 16 bytes long.
 Data: <h &#172; :           > 68 10 AC 19 3A 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000013A19AB97D0, 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 0x0000013A19AC0710, 16 bytes long.
 Data: <@ &#172; :           > 40 10 AC 19 3A 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000013A19AC1040, 992 bytes long.
 Data: <  &#172; :   &#208;&#151;&#171; :   > 10 07 AC 19 3A 01 00 00 D0 97 AB 19 3A 01 00 00 
{87} normal block at 0x0000013A19AB9A10, 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 0x0000013A19AB64B0, 16 bytes long.
 Data: < &#176;&#171; :           > 20 B0 AB 19 3A 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000013A19ABB020, 40 bytes long.
 Data: <&#176;d&#171; :    &#154;&#171; :   > B0 64 AB 19 3A 01 00 00 10 9A AB 19 3A 01 00 00 
{64} normal block at 0x0000013A19AB6460, 16 bytes long.
 Data: < &#234;&#218;&#160;&#247;           > 80 EA DA A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000013A19AB6AF0, 16 bytes long.
 Data: <@&#233;&#218;&#160;&#247;           > 40 E9 DA A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000013A19AB6500, 16 bytes long.
 Data: <&#248;W&#215;&#160;&#247;           > F8 57 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000013A19AB6320, 16 bytes long.
 Data: <&#216;W&#215;&#160;&#247;           > D8 57 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000013A19AB6D20, 16 bytes long.
 Data: <P &#215;&#160;&#247;           > 50 04 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000013A19AB6F50, 16 bytes long.
 Data: <0 &#215;&#160;&#247;           > 30 04 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000013A19AB6CD0, 16 bytes long.
 Data: <&#224; &#215;&#160;&#247;           > E0 02 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000013A19AB6870, 16 bytes long.
 Data: <  &#215;&#160;&#247;           > 10 04 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000013A19AB6F00, 16 bytes long.
 Data: <p &#215;&#160;&#247;           > 70 04 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000013A19AB63C0, 16 bytes long.
 Data: < &#192;&#213;&#160;&#247;           > 18 C0 D5 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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