Task 38598012

Name BACE_A30_A20_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-0-6-RND3053_2
Workunit 31552845
Created 8 Apr 2026, 8:42:56 UTC
Sent 8 Apr 2026, 8:51:58 UTC
Report deadline 13 Apr 2026, 8:51:58 UTC
Received 8 Apr 2026, 16:02:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648372
Run time 7 hours 0 min 31 sec
CPU time 6 hours 32 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,746.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 665.95 MB
Peak swap size 6.79 GB
Peak disk usage 3.87 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:48:45 (10568): wrapper (7.9.26016): starting
11:48:45 (10568): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A20_0.pdb
QB_A30_A20_0.xml
QB_A30_A20.inpcrd
QB_A30_A20_input.yaml
QB_A30_A20.pdb
QB_A30_A20.prmtop
QB_A30_A20_sys.xml
run.bat
run.sh
11:48:47 (10568): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:48:47 (10568): 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\6\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\6\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
18:55:27 (10568): C:/Windows/system32/cmd.exe exited; CPU time 23523.390625
18:55:27 (10568): called boinc_finish(0)
0 bytes in 0 Free Blocks.
534 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: 304356969 bytes.
Dumping objects ->
{3835223} normal block at 0x0000020F79ACE430, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x0000020F79AA8530, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x0000020F79AA8450, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835190} normal block at 0x0000020F79AA8370, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x0000020F79AA8220, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835148} normal block at 0x0000020F7B6DD780, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835137} normal block at 0x0000020F79AF1C00, 139 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) : {3835134} normal block at 0x0000020F79A9E320, 8 bytes long.
 Data: <  &#230;y    > 00 00 E6 79 0F 02 00 00 
{3834537} normal block at 0x0000020F79AF2280, 139 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000020F79A9E370, 8 bytes long.
 Data: < &#231;&#168;y    > 80 E7 A8 79 0F 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000020F79A962D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020F79A945B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000020F79AA9830, 16 bytes long.
 Data: <&#200;&#155;&#170;y            > C8 9B AA 79 0F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020F79AA93D0, 16 bytes long.
 Data: <&#160;&#155;&#170;y            > A0 9B AA 79 0F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020F79AA3F20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000020F79AA9330, 16 bytes long.
 Data: <x&#155;&#170;y            > 78 9B AA 79 0F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020F79AA9380, 16 bytes long.
 Data: <P&#155;&#170;y            > 50 9B AA 79 0F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020F79AA89D0, 16 bytes long.
 Data: <(&#155;&#170;y            > 28 9B AA 79 0F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020F79AA92E0, 16 bytes long.
 Data: < &#155;&#170;y            > 00 9B AA 79 0F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020F79AA84C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000020F79AA9420, 16 bytes long.
 Data: <&#248;.&#169;y            > F8 2E A9 79 0F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020F79AA4580, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000020F79AA9650, 16 bytes long.
 Data: <&#208;.&#169;y            > D0 2E A9 79 0F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020F79AA9010, 16 bytes long.
 Data: <&#168;.&#169;y            > A8 2E A9 79 0F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020F79AA91F0, 16 bytes long.
 Data: < .&#169;y            > 80 2E A9 79 0F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020F79AA8FC0, 16 bytes long.
 Data: <X.&#169;y            > 58 2E A9 79 0F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020F79AA8F70, 16 bytes long.
 Data: <0.&#169;y            > 30 2E A9 79 0F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020F79AA8C00, 16 bytes long.
 Data: < .&#169;y            > 08 2E A9 79 0F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020F79AA4520, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000020F79AA8E30, 16 bytes long.
 Data: <&#224;-&#169;y            > E0 2D A9 79 0F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020F79A92DE0, 320 bytes long.
 Data: <0&#142;&#170;y     E&#170;y    > 30 8E AA 79 0F 02 00 00 20 45 AA 79 0F 02 00 00 
{273} normal block at 0x0000020F79AA8BB0, 16 bytes long.
 Data: <&#224;&#154;&#170;y            > E0 9A AA 79 0F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020F79AA94C0, 16 bytes long.
 Data: <&#184;&#154;&#170;y            > B8 9A AA 79 0F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020F79AA4280, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000020F79AA8D40, 16 bytes long.
 Data: < &#154;&#170;y            > 90 9A AA 79 0F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020F79AA4460, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000020F79AA9150, 16 bytes long.
 Data: <&#216; &#170;y            > D8 99 AA 79 0F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020F79AA97E0, 16 bytes long.
 Data: <&#176; &#170;y            > B0 99 AA 79 0F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020F79AA8D90, 16 bytes long.
 Data: <  &#170;y            > 88 99 AA 79 0F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020F79AA8F20, 16 bytes long.
 Data: <` &#170;y            > 60 99 AA 79 0F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020F79AA9790, 16 bytes long.
 Data: <8 &#170;y            > 38 99 AA 79 0F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020F79AA9740, 16 bytes long.
 Data: <  &#170;y            > 10 99 AA 79 0F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020F79AA8B60, 16 bytes long.
 Data: <`&#135;&#170;y            > 60 87 AA 79 0F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020F79AA8760, 40 bytes long.
 Data: <`&#139;&#170;y     &#215;m{    > 60 8B AA 79 0F 02 00 00 80 D7 6D 7B 0F 02 00 00 
{259} normal block at 0x0000020F79AA96F0, 16 bytes long.
 Data: <&#240; &#170;y            > F0 98 AA 79 0F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020F79AA9060, 16 bytes long.
 Data: <&#200; &#170;y            > C8 98 AA 79 0F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020F79AA43A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000020F79AA9290, 16 bytes long.
 Data: <&#160; &#170;y            > A0 98 AA 79 0F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020F79AA98A0, 992 bytes long.
 Data: < &#146;&#170;y    &#160;C&#170;y    > 90 92 AA 79 0F 02 00 00 A0 43 AA 79 0F 02 00 00 
{91} normal block at 0x0000020F79AA4640, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000020F79A9E280, 16 bytes long.
 Data: < &#134;&#170;y            > 80 86 AA 79 0F 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000020F79AA8680, 40 bytes long.
 Data: < &#226;&#169;y    @F&#170;y    > 80 E2 A9 79 0F 02 00 00 40 46 AA 79 0F 02 00 00 
{68} normal block at 0x0000020F79A9DE70, 16 bytes long.
 Data: < &#234;&#189;p&#247;           > 80 EA BD 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020F79A9DC90, 16 bytes long.
 Data: <@&#233;&#189;p&#247;           > 40 E9 BD 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020F79A9DBA0, 16 bytes long.
 Data: <&#248;W&#186;p&#247;           > F8 57 BA 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020F79A9E230, 16 bytes long.
 Data: <&#216;W&#186;p&#247;           > D8 57 BA 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020F79A9D880, 16 bytes long.
 Data: <P &#186;p&#247;           > 50 04 BA 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020F79A9D830, 16 bytes long.
 Data: <0 &#186;p&#247;           > 30 04 BA 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020F79A9E500, 16 bytes long.
 Data: <&#224; &#186;p&#247;           > E0 02 BA 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020F79A9DA10, 16 bytes long.
 Data: <  &#186;p&#247;           > 10 04 BA 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020F79A9E2D0, 16 bytes long.
 Data: <p &#186;p&#247;           > 70 04 BA 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020F79A9E190, 16 bytes long.
 Data: < &#192;&#184;p&#247;           > 18 C0 B8 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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