Task 38601796

Name p38_A21_A11_r0_3-QUICO_ATM_GAFF2_NAGL_p38-1-6-RND2843_0
Workunit 31556303
Created 9 Apr 2026, 17:43:59 UTC
Sent 9 Apr 2026, 17:44:28 UTC
Report deadline 14 Apr 2026, 17:44:28 UTC
Received 9 Apr 2026, 22:35:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603186
Run time 4 hours 45 min 55 sec
CPU time 4 hours 33 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,125.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.61 MB
Peak swap size 9.90 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:47:23 (16432): wrapper (7.9.26016): starting
19:47:23 (16432): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A11_0.pdb
QB_A21_A11_0.xml
QB_A21_A11.inpcrd
QB_A21_A11_input.yaml
QB_A21_A11.pdb
QB_A21_A11.prmtop
QB_A21_A11_sys.xml
run.bat
run.sh
19:47:30 (16432): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:47:30 (16432): 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\25\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\25\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
00:34:54 (16432): C:/Windows/system32/cmd.exe exited; CPU time 16435.953125
00:34:54 (16432): 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: 206107785 bytes.
Dumping objects ->
{3835246} normal block at 0x00000254F44E5D10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x00000254F44E5CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x00000254F44E6100, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835213} normal block at 0x00000254F44E5B50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x00000254F44E61E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835171} normal block at 0x00000254F62C9480, 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) : {3835158} normal block at 0x00000254F44DDE80, 8 bytes long.
 Data: <  &#170;&#244;T   > 00 00 AA F4 54 02 00 00 
{3833963} normal block at 0x00000254F44DD250, 8 bytes long.
 Data: <&#160;?2&#246;T   > A0 3F 32 F6 54 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000254F44D15F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000254F44D1C30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000254F44E4C70, 16 bytes long.
 Data: <&#200;eN&#244;T           > C8 65 4E F4 54 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000254F44E5080, 16 bytes long.
 Data: <&#160;eN&#244;T           > A0 65 4E F4 54 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000254F44E0D30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000254F44E4B30, 16 bytes long.
 Data: <xeN&#244;T           > 78 65 4E F4 54 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000254F44E48B0, 16 bytes long.
 Data: <PeN&#244;T           > 50 65 4E F4 54 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000254F44E4860, 16 bytes long.
 Data: <(eN&#244;T           > 28 65 4E F4 54 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000254F44E4A40, 16 bytes long.
 Data: < eN&#244;T           > 00 65 4E F4 54 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000254F44E5E60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000254F44E4EA0, 16 bytes long.
 Data: <(&#180;L&#244;T           > 28 B4 4C F4 54 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000254F44E1150, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000254F44E4810, 16 bytes long.
 Data: < &#180;L&#244;T           > 00 B4 4C F4 54 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000254F44E47C0, 16 bytes long.
 Data: <&#216;&#179;L&#244;T           > D8 B3 4C F4 54 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000254F44E4A90, 16 bytes long.
 Data: <&#176;&#179;L&#244;T           > B0 B3 4C F4 54 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000254F44E4720, 16 bytes long.
 Data: < &#179;L&#244;T           > 88 B3 4C F4 54 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000254F44E46D0, 16 bytes long.
 Data: <`&#179;L&#244;T           > 60 B3 4C F4 54 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000254F44E4BD0, 16 bytes long.
 Data: <8&#179;L&#244;T           > 38 B3 4C F4 54 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000254F44E1630, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000254F44E49F0, 16 bytes long.
 Data: < &#179;L&#244;T           > 10 B3 4C F4 54 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000254F44CB310, 320 bytes long.
 Data: <&#240;IN&#244;T   0 N&#244;T   > F0 49 4E F4 54 02 00 00 30 16 4E F4 54 02 00 00 
{277} normal block at 0x00000254F44E4770, 16 bytes long.
 Data: <&#224;dN&#244;T           > E0 64 4E F4 54 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000254F44E5620, 16 bytes long.
 Data: <&#184;dN&#244;T           > B8 64 4E F4 54 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000254F44E09D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000254F44E55D0, 16 bytes long.
 Data: < dN&#244;T           > 90 64 4E F4 54 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000254F44E0C70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000254F44E4FE0, 16 bytes long.
 Data: <&#216;cN&#244;T           > D8 63 4E F4 54 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000254F44E49A0, 16 bytes long.
 Data: <&#176;cN&#244;T           > B0 63 4E F4 54 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000254F44E4C20, 16 bytes long.
 Data: < cN&#244;T           > 88 63 4E F4 54 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000254F44E54E0, 16 bytes long.
 Data: <`cN&#244;T           > 60 63 4E F4 54 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000254F44E4D10, 16 bytes long.
 Data: <8cN&#244;T           > 38 63 4E F4 54 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000254F44E5210, 16 bytes long.
 Data: < cN&#244;T           > 10 63 4E F4 54 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000254F44E4E00, 16 bytes long.
 Data: <&#176;_N&#244;T           > B0 5F 4E F4 54 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000254F44E5FB0, 40 bytes long.
 Data: < NN&#244;T    &#148;,&#246;T   > 00 4E 4E F4 54 02 00 00 80 94 2C F6 54 02 00 00 
{263} normal block at 0x00000254F44E5300, 16 bytes long.
 Data: <&#240;bN&#244;T           > F0 62 4E F4 54 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000254F44E4F40, 16 bytes long.
 Data: <&#200;bN&#244;T           > C8 62 4E F4 54 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000254F44E0C10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000254F44E52B0, 16 bytes long.
 Data: <&#160;bN&#244;T           > A0 62 4E F4 54 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000254F44E62A0, 992 bytes long.
 Data: <&#176;RN&#244;T     N&#244;T   > B0 52 4E F4 54 02 00 00 10 0C 4E F4 54 02 00 00 
{95} normal block at 0x00000254F44E1690, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000254F44DDCF0, 16 bytes long.
 Data: < &#215;L&#244;T           > 20 D7 4C F4 54 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000254F44CD720, 40 bytes long.
 Data: <&#240;&#220;M&#244;T     N&#244;T   > F0 DC 4D F4 54 02 00 00 90 16 4E F4 54 02 00 00 
{72} normal block at 0x00000254F44DD110, 16 bytes long.
 Data: < &#234;&#204; &#246;           > 80 EA CC 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000254F44DDED0, 16 bytes long.
 Data: <@&#233;&#204; &#246;           > 40 E9 CC 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000254F44DD570, 16 bytes long.
 Data: <&#248;W&#201; &#246;           > F8 57 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000254F44DD3E0, 16 bytes long.
 Data: <&#216;W&#201; &#246;           > D8 57 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000254F44DD980, 16 bytes long.
 Data: <P &#201; &#246;           > 50 04 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000254F44DDCA0, 16 bytes long.
 Data: <0 &#201; &#246;           > 30 04 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000254F44DD890, 16 bytes long.
 Data: <&#224; &#201; &#246;           > E0 02 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000254F44DD0C0, 16 bytes long.
 Data: <  &#201; &#246;           > 10 04 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000254F44DDC50, 16 bytes long.
 Data: <p &#201; &#246;           > 70 04 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000254F44DDDE0, 16 bytes long.
 Data: < &#192;&#199; &#246;           > 18 C0 C7 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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