Task 38604654

Name BACE_A18_A34_r0_2-QUICO_ATM_GAFF2_NAGL_BACE-3-6-RND4135_0
Workunit 31558749
Created 12 Apr 2026, 14:13:10 UTC
Sent 12 Apr 2026, 14:13:17 UTC
Report deadline 17 Apr 2026, 14:13:17 UTC
Received 12 Apr 2026, 18:11:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609799
Run time 3 hours 53 min 39 sec
CPU time 3 hours 53 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,428.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 693.66 MB
Peak swap size 9.87 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:26:07 (3860): wrapper (7.9.26016): starting
16:26:07 (3860): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A34_0.pdb
QB_A18_A34_0.xml
QB_A18_A34.inpcrd
QB_A18_A34_input.yaml
QB_A18_A34.pdb
QB_A18_A34.prmtop
QB_A18_A34_sys.xml
run.bat
run.sh
16:26:08 (3860): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:26:08 (3860): 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\1\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\1\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
20:10:28 (3860): C:/Windows/system32/cmd.exe exited; CPU time 14019.546875
20:10:28 (3860): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 199622447 bytes.
Dumping objects ->
{3835240} normal block at 0x0000029222281A40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x00000292222819D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x0000029222235640, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835207} normal block at 0x00000292222354F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x0000029222235480, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835165} normal block at 0x0000029223FE7040, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x000002922227F620, 140 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) : {3835151} normal block at 0x000002922222DFE0, 8 bytes long.
 Data: <  ~"&#146;   > 00 00 7E 22 92 02 00 00 
{3834550} normal block at 0x000002922227FA30, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000002922222DF90, 8 bytes long.
 Data: < &#218;!"&#146;   > 20 DA 21 22 92 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000292222211D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000292222222F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000029222235D40, 16 bytes long.
 Data: < o#"&#146;           > 88 6F 23 22 92 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000029222235CA0, 16 bytes long.
 Data: <`o#"&#146;           > 60 6F 23 22 92 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002922222FD10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000029222236060, 16 bytes long.
 Data: <8o#"&#146;           > 38 6F 23 22 92 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029222236920, 16 bytes long.
 Data: < o#"&#146;           > 10 6F 23 22 92 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000292222368D0, 16 bytes long.
 Data: <&#232;n#"&#146;           > E8 6E 23 22 92 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029222236010, 16 bytes long.
 Data: <&#192;n#"&#146;           > C0 6E 23 22 92 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029222235090, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000029222235F20, 16 bytes long.
 Data: <x&#245;!"&#146;           > 78 F5 21 22 92 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000292222300D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000029222235E80, 16 bytes long.
 Data: <P&#245;!"&#146;           > 50 F5 21 22 92 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029222235F70, 16 bytes long.
 Data: <(&#245;!"&#146;           > 28 F5 21 22 92 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029222235CF0, 16 bytes long.
 Data: < &#245;!"&#146;           > 00 F5 21 22 92 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029222236880, 16 bytes long.
 Data: <&#216;&#244;!"&#146;           > D8 F4 21 22 92 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000292222366A0, 16 bytes long.
 Data: <&#176;&#244;!"&#146;           > B0 F4 21 22 92 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029222236A60, 16 bytes long.
 Data: < &#244;!"&#146;           > 88 F4 21 22 92 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029222230610, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000029222236970, 16 bytes long.
 Data: <`&#244;!"&#146;           > 60 F4 21 22 92 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002922221F460, 320 bytes long.
 Data: <pi#"&#146;     #"&#146;   > 70 69 23 22 92 02 00 00 10 06 23 22 92 02 00 00 
{278} normal block at 0x00000292222360B0, 16 bytes long.
 Data: <&#160;n#"&#146;           > A0 6E 23 22 92 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029222236740, 16 bytes long.
 Data: <xn#"&#146;           > 78 6E 23 22 92 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000292222304F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000292222365B0, 16 bytes long.
 Data: <Pn#"&#146;           > 50 6E 23 22 92 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000292222305B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000029222236510, 16 bytes long.
 Data: < m#"&#146;           > 98 6D 23 22 92 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029222236B50, 16 bytes long.
 Data: <pm#"&#146;           > 70 6D 23 22 92 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029222236650, 16 bytes long.
 Data: <Hm#"&#146;           > 48 6D 23 22 92 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000292222364C0, 16 bytes long.
 Data: < m#"&#146;           > 20 6D 23 22 92 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000292222362E0, 16 bytes long.
 Data: <&#248;l#"&#146;           > F8 6C 23 22 92 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029222236330, 16 bytes long.
 Data: <&#208;l#"&#146;           > D0 6C 23 22 92 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029222236AB0, 16 bytes long.
 Data: <`U#"&#146;           > 60 55 23 22 92 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029222235560, 40 bytes long.
 Data: <&#176;j#"&#146;   @p&#254;#&#146;   > B0 6A 23 22 92 02 00 00 40 70 FE 23 92 02 00 00 
{264} normal block at 0x0000029222236420, 16 bytes long.
 Data: <&#176;l#"&#146;           > B0 6C 23 22 92 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000292222367E0, 16 bytes long.
 Data: < l#"&#146;           > 88 6C 23 22 92 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002922222FFB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000029222236290, 16 bytes long.
 Data: <`l#"&#146;           > 60 6C 23 22 92 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029222236C60, 992 bytes long.
 Data: < b#"&#146;   &#176;&#255;""&#146;   > 90 62 23 22 92 02 00 00 B0 FF 22 22 92 02 00 00 
{96} normal block at 0x000002922222FB30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002922222D6D0, 16 bytes long.
 Data: <P #"&#146;           > 50 11 23 22 92 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000029222231150, 40 bytes long.
 Data: <&#208;&#214;""&#146;   0&#251;""&#146;   > D0 D6 22 22 92 02 00 00 30 FB 22 22 92 02 00 00 
{73} normal block at 0x000002922222E120, 16 bytes long.
 Data: < &#234;&#209; &#247;           > 80 EA D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002922222E0D0, 16 bytes long.
 Data: <@&#233;&#209; &#247;           > 40 E9 D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002922222D720, 16 bytes long.
 Data: <&#248;W&#206; &#247;           > F8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002922222DC70, 16 bytes long.
 Data: <&#216;W&#206; &#247;           > D8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002922222DEA0, 16 bytes long.
 Data: <P &#206; &#247;           > 50 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002922222DA90, 16 bytes long.
 Data: <0 &#206; &#247;           > 30 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002922222DAE0, 16 bytes long.
 Data: <&#224; &#206; &#247;           > E0 02 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002922222D680, 16 bytes long.
 Data: <  &#206; &#247;           > 10 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002922222DDB0, 16 bytes long.
 Data: <p &#206; &#247;           > 70 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002922222E080, 16 bytes long.
 Data: < &#192;&#204; &#247;           > 18 C0 CC 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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