Task 38603530

Name p38_A08_A31_r0_2-QUICO_ATM_GAFF2_NAGL_p38-5-6-RND1964_0
Workunit 31557786
Created 10 Apr 2026, 20:40:43 UTC
Sent 10 Apr 2026, 20:40:47 UTC
Report deadline 15 Apr 2026, 20:40:47 UTC
Received 11 Apr 2026, 7:26:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651881
Run time 10 hours 45 min 2 sec
CPU time 10 hours 42 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,909.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 616.05 MB
Peak swap size 6.66 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:43:16 (9364): wrapper (7.9.26016): starting
05:43:16 (9364): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A31_0.pdb
QB_A08_A31_0.xml
QB_A08_A31.inpcrd
QB_A08_A31_input.yaml
QB_A08_A31.pdb
QB_A08_A31.prmtop
QB_A08_A31_sys.xml
run.bat
run.sh
05:43:19 (9364): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:43:19 (9364): 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
16:26:26 (9364): C:/Windows/system32/cmd.exe exited; CPU time 38542.812500
16:26:26 (9364): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 572726779 bytes.
Dumping objects ->
{3835288} normal block at 0x000001FE11BFA930, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835277} normal block at 0x000001FE11BD47A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000001FE11BD49D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835255} normal block at 0x000001FE11BD4DC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x000001FE11BD4880, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835213} normal block at 0x000001FE13AC8200, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835200} normal block at 0x000001FE11BCDAD0, 8 bytes long.
 Data: <        > 00 00 EB 11 FE 01 00 00 
{3834057} normal block at 0x000001FE11BCDD00, 8 bytes long.
 Data: <`&#214;&#187;     > 60 D6 BB 11 FE 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001FE11BC0E90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FE11BC1E00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001FE11BD6150, 16 bytes long.
 Data: <(f&#189;             > 28 66 BD 11 FE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FE11BD54D0, 16 bytes long.
 Data: < f&#189;             > 00 66 BD 11 FE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FE11BD0FD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001FE11BD5A70, 16 bytes long.
 Data: <&#216;e&#189;             > D8 65 BD 11 FE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FE11BD5D40, 16 bytes long.
 Data: <&#176;e&#189;             > B0 65 BD 11 FE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FE11BD6100, 16 bytes long.
 Data: < e&#189;             > 88 65 BD 11 FE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FE11BD5930, 16 bytes long.
 Data: <`e&#189;             > 60 65 BD 11 FE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FE11BD4960, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001FE11BD5700, 16 bytes long.
 Data: < &#179;&#187;             > F8 B3 BB 11 FE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FE11BD0970, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001FE11BD5B10, 16 bytes long.
 Data: <&#208;&#179;&#187;             > D0 B3 BB 11 FE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FE11BD53E0, 16 bytes long.
 Data: <&#168;&#179;&#187;             > A8 B3 BB 11 FE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FE11BD5AC0, 16 bytes long.
 Data: < &#179;&#187;             > 80 B3 BB 11 FE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FE11BD5480, 16 bytes long.
 Data: <X&#179;&#187;             > 58 B3 BB 11 FE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FE11BD5340, 16 bytes long.
 Data: <0&#179;&#187;             > 30 B3 BB 11 FE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FE11BD5610, 16 bytes long.
 Data: < &#179;&#187;             > 08 B3 BB 11 FE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FE11BD0790, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001FE11BD5520, 16 bytes long.
 Data: < &#178;&#187;             > E0 B2 BB 11 FE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FE11BBB2E0, 320 bytes long.
 Data: < U&#189;       &#189;     > 20 55 BD 11 FE 01 00 00 90 07 BD 11 FE 01 00 00 
{276} normal block at 0x000001FE11BD58E0, 16 bytes long.
 Data: <@e&#189;             > 40 65 BD 11 FE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FE11BD5A20, 16 bytes long.
 Data: < e&#189;             > 18 65 BD 11 FE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FE11BD1390, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001FE11BD5750, 16 bytes long.
 Data: < d&#189;             > F0 64 BD 11 FE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FE11BD1630, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001FE11BD5FC0, 16 bytes long.
 Data: <8d&#189;             > 38 64 BD 11 FE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FE11BD61A0, 16 bytes long.
 Data: < d&#189;             > 10 64 BD 11 FE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FE11BD60B0, 16 bytes long.
 Data: < c&#189;             > E8 63 BD 11 FE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FE11BD6060, 16 bytes long.
 Data: <&#192;c&#189;             > C0 63 BD 11 FE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FE11BD5F70, 16 bytes long.
 Data: < c&#189;             > 98 63 BD 11 FE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FE11BD61F0, 16 bytes long.
 Data: <pc&#189;             > 70 63 BD 11 FE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FE11BD5390, 16 bytes long.
 Data: < H&#189;             > 10 48 BD 11 FE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FE11BD4810, 40 bytes long.
 Data: < S&#189;       &#172;     > 90 53 BD 11 FE 01 00 00 00 82 AC 13 FE 01 00 00 
{262} normal block at 0x000001FE11BD6290, 16 bytes long.
 Data: <Pc&#189;             > 50 63 BD 11 FE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FE11BD59D0, 16 bytes long.
 Data: <(c&#189;             > 28 63 BD 11 FE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FE11BD0C70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001FE11BD5F20, 16 bytes long.
 Data: < c&#189;             > 00 63 BD 11 FE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FE11BD6300, 992 bytes long.
 Data: < _&#189;     p &#189;     > 20 5F BD 11 FE 01 00 00 70 0C BD 11 FE 01 00 00 
{94} normal block at 0x000001FE11BD10F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001FE11BCD530, 16 bytes long.
 Data: <  &#189;             > 10 06 BD 11 FE 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001FE11BD0610, 40 bytes long.
 Data: <0&#213;&#188;       &#189;     > 30 D5 BC 11 FE 01 00 00 F0 10 BD 11 FE 01 00 00 
{69} normal block at 0x000001FE11BCDE90, 16 bytes long.
 Data: <  &#215;T            > 80 EA D7 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FE11BCD940, 16 bytes long.
 Data: <@ &#215;T            > 40 E9 D7 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FE11BCDCB0, 16 bytes long.
 Data: < W&#212;T            > F8 57 D4 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FE11BCD9E0, 16 bytes long.
 Data: <&#216;W&#212;T            > D8 57 D4 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FE11BCCF90, 16 bytes long.
 Data: <P &#212;T            > 50 04 D4 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FE11BCD6C0, 16 bytes long.
 Data: <0 &#212;T            > 30 04 D4 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FE11BCDD50, 16 bytes long.
 Data: <  &#212;T            > E0 02 D4 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FE11BCDA30, 16 bytes long.
 Data: <  &#212;T            > 10 04 D4 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FE11BCDC60, 16 bytes long.
 Data: <p &#212;T            > 70 04 D4 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FE11BCD580, 16 bytes long.
 Data: < &#192;&#210;T            > 18 C0 D2 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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