Task 38601526

Name p38_A08_A06_r0_5-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND2363_2
Workunit 31553177
Created 9 Apr 2026, 14:34:47 UTC
Sent 9 Apr 2026, 14:34:52 UTC
Report deadline 14 Apr 2026, 14:34:52 UTC
Received 9 Apr 2026, 18:18:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629599
Run time 3 hours 43 min 15 sec
CPU time 3 hours 18 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,507.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 701.14 MB
Peak swap size 5.41 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:35:50 (202296): wrapper (7.9.26016): starting
16:35:50 (202296): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
16:35:51 (202296): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:35:51 (202296): 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
20:18:15 (202296): C:/Windows/system32/cmd.exe exited; CPU time 11883.093750
20:18:15 (202296): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 250119415 bytes.
Dumping objects ->
{3835577} normal block at 0x00000225C4305100, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835566} normal block at 0x00000225C4305560, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x00000225C43052C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835544} normal block at 0x00000225C43053A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835533} normal block at 0x00000225C4305250, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835502} normal block at 0x00000225C5FDA900, 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) : {3835489} normal block at 0x00000225C42FDB50, 8 bytes long.
 Data: <  &#146;&#196;%   > 00 00 92 C4 25 02 00 00 
{3833949} normal block at 0x00000225C42FDA60, 8 bytes long.
 Data: <&#176;&#214;.&#196;%   > B0 D6 2E C4 25 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000225C42F1610, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000225C42F23A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000225C43056C0, 16 bytes long.
 Data: <Xi0&#196;%           > 58 69 30 C4 25 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000225C4306430, 16 bytes long.
 Data: <0i0&#196;%           > 30 69 30 C4 25 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000225C4300F10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000225C4305E40, 16 bytes long.
 Data: < i0&#196;%           > 08 69 30 C4 25 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000225C4306390, 16 bytes long.
 Data: <&#224;h0&#196;%           > E0 68 30 C4 25 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000225C43062A0, 16 bytes long.
 Data: <&#184;h0&#196;%           > B8 68 30 C4 25 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000225C4305990, 16 bytes long.
 Data: < h0&#196;%           > 90 68 30 C4 25 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000225C4304ED0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000225C43061B0, 16 bytes long.
 Data: <  /&#196;%           > 18 07 2F C4 25 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000225C4300F70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000225C4305FD0, 16 bytes long.
 Data: <&#240; /&#196;%           > F0 06 2F C4 25 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000225C4306200, 16 bytes long.
 Data: <&#200; /&#196;%           > C8 06 2F C4 25 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000225C4305670, 16 bytes long.
 Data: <&#160; /&#196;%           > A0 06 2F C4 25 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000225C4305760, 16 bytes long.
 Data: <x /&#196;%           > 78 06 2F C4 25 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000225C4305710, 16 bytes long.
 Data: <P /&#196;%           > 50 06 2F C4 25 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000225C43065C0, 16 bytes long.
 Data: <( /&#196;%           > 28 06 2F C4 25 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000225C43012D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000225C43058F0, 16 bytes long.
 Data: <  /&#196;%           > 00 06 2F C4 25 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000225C42F0600, 320 bytes long.
 Data: <&#240;X0&#196;%   &#208; 0&#196;%   > F0 58 30 C4 25 02 00 00 D0 12 30 C4 25 02 00 00 
{270} normal block at 0x00000225C4306110, 16 bytes long.
 Data: <ph0&#196;%           > 70 68 30 C4 25 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000225C4305800, 16 bytes long.
 Data: <Hh0&#196;%           > 48 68 30 C4 25 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000225C4301990, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000225C4306520, 16 bytes long.
 Data: < h0&#196;%           > 20 68 30 C4 25 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000225C4301930, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000225C4305C10, 16 bytes long.
 Data: <hg0&#196;%           > 68 67 30 C4 25 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000225C4306020, 16 bytes long.
 Data: <@g0&#196;%           > 40 67 30 C4 25 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000225C4305BC0, 16 bytes long.
 Data: < g0&#196;%           > 18 67 30 C4 25 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000225C4305DF0, 16 bytes long.
 Data: <&#240;f0&#196;%           > F0 66 30 C4 25 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000225C43060C0, 16 bytes long.
 Data: <&#200;f0&#196;%           > C8 66 30 C4 25 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000225C4306570, 16 bytes long.
 Data: <&#160;f0&#196;%           > A0 66 30 C4 25 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000225C4306340, 16 bytes long.
 Data: < T0&#196;%           > 80 54 30 C4 25 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000225C4305480, 40 bytes long.
 Data: <@c0&#196;%    &#169;&#253;&#197;%   > 40 63 30 C4 25 02 00 00 00 A9 FD C5 25 02 00 00 
{256} normal block at 0x00000225C4305F80, 16 bytes long.
 Data: < f0&#196;%           > 80 66 30 C4 25 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000225C4305EE0, 16 bytes long.
 Data: <Xf0&#196;%           > 58 66 30 C4 25 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000225C4301390, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000225C4305C60, 16 bytes long.
 Data: <0f0&#196;%           > 30 66 30 C4 25 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000225C4306630, 992 bytes long.
 Data: <`\0&#196;%     0&#196;%   > 60 5C 30 C4 25 02 00 00 90 13 30 C4 25 02 00 00 
{88} normal block at 0x00000225C4301870, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000225C42FDE20, 16 bytes long.
 Data: <&#176;&#237;.&#196;%           > B0 ED 2E C4 25 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000225C42EEDB0, 40 bytes long.
 Data: < &#222;/&#196;%   p 0&#196;%   > 20 DE 2F C4 25 02 00 00 70 18 30 C4 25 02 00 00 
{65} normal block at 0x00000225C42FD8D0, 16 bytes long.
 Data: < &#234;&#130;&#209;&#247;           > 80 EA 82 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000225C42FDAB0, 16 bytes long.
 Data: <@&#233;&#130;&#209;&#247;           > 40 E9 82 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000225C42FD6F0, 16 bytes long.
 Data: <&#248;W &#209;&#247;           > F8 57 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000225C42FDE70, 16 bytes long.
 Data: <&#216;W &#209;&#247;           > D8 57 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000225C42FD830, 16 bytes long.
 Data: <P  &#209;&#247;           > 50 04 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000225C42FDC40, 16 bytes long.
 Data: <0  &#209;&#247;           > 30 04 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000225C42FD2E0, 16 bytes long.
 Data: <&#224;  &#209;&#247;           > E0 02 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000225C42FD9C0, 16 bytes long.
 Data: <   &#209;&#247;           > 10 04 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000225C42FDA10, 16 bytes long.
 Data: <p  &#209;&#247;           > 70 04 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000225C42FDB00, 16 bytes long.
 Data: < &#192;}&#209;&#247;           > 18 C0 7D D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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