Task 38604735

Name p38_A18_A08_r0_1-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND7631_0
Workunit 31558819
Created 12 Apr 2026, 19:44:27 UTC
Sent 12 Apr 2026, 19:44:32 UTC
Report deadline 17 Apr 2026, 19:44:32 UTC
Received 13 Apr 2026, 2:12:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603186
Run time 6 hours 25 min 23 sec
CPU time 5 hours 17 min 57 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 731.53 MB
Peak swap size 9.91 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:45:35 (3312): wrapper (7.9.26016): starting
21:45:35 (3312): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
21:45:36 (3312): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:45:36 (3312): 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
04:11:47 (3312): C:/Windows/system32/cmd.exe exited; CPU time 19077.015625
04:11:47 (3312): 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: 291102171 bytes.
Dumping objects ->
{3835246} normal block at 0x000002C328355E60, 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 0x000002C328355D80, 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 0x000002C328355D10, 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 0x000002C328355DF0, 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 0x000002C328355CA0, 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 0x000002C32A18AE80, 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 0x000002C32834D6B0, 8 bytes long.
 Data: <  &#135;(&#195;   > 00 00 87 28 C3 02 00 00 
{3833963} normal block at 0x000002C32834D7A0, 8 bytes long.
 Data: < &#214;3(&#195;   > 90 D6 33 28 C3 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002C3283415F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002C328342380, 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 0x000002C328354900, 16 bytes long.
 Data: <&#200;e5(&#195;           > C8 65 35 28 C3 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002C328354C70, 16 bytes long.
 Data: <&#160;e5(&#195;           > A0 65 35 28 C3 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002C328350B50, 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 0x000002C328355580, 16 bytes long.
 Data: <xe5(&#195;           > 78 65 35 28 C3 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C328355120, 16 bytes long.
 Data: <Pe5(&#195;           > 50 65 35 28 C3 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C3283554E0, 16 bytes long.
 Data: <(e5(&#195;           > 28 65 35 28 C3 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002C328355080, 16 bytes long.
 Data: < e5(&#195;           > 00 65 35 28 C3 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C328355C30, 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 0x000002C328354CC0, 16 bytes long.
 Data: <(&#180;3(&#195;           > 28 B4 33 28 C3 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C328351150, 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 0x000002C328354D60, 16 bytes long.
 Data: < &#180;3(&#195;           > 00 B4 33 28 C3 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C3283553A0, 16 bytes long.
 Data: <&#216;&#179;3(&#195;           > D8 B3 33 28 C3 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C328355440, 16 bytes long.
 Data: <&#176;&#179;3(&#195;           > B0 B3 33 28 C3 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C3283548B0, 16 bytes long.
 Data: < &#179;3(&#195;           > 88 B3 33 28 C3 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C328354860, 16 bytes long.
 Data: <`&#179;3(&#195;           > 60 B3 33 28 C3 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C3283553F0, 16 bytes long.
 Data: <8&#179;3(&#195;           > 38 B3 33 28 C3 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C3283513F0, 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 0x000002C328354AE0, 16 bytes long.
 Data: < &#179;3(&#195;           > 10 B3 33 28 C3 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C32833B310, 320 bytes long.
 Data: <&#224;J5(&#195;   &#240; 5(&#195;   > E0 4A 35 28 C3 02 00 00 F0 13 35 28 C3 02 00 00 
{277} normal block at 0x000002C328355350, 16 bytes long.
 Data: <&#224;d5(&#195;           > E0 64 35 28 C3 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C3283546D0, 16 bytes long.
 Data: <&#184;d5(&#195;           > B8 64 35 28 C3 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C328350910, 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 0x000002C328354F90, 16 bytes long.
 Data: < d5(&#195;           > 90 64 35 28 C3 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C328350EB0, 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 0x000002C328355300, 16 bytes long.
 Data: <&#216;c5(&#195;           > D8 63 35 28 C3 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002C3283552B0, 16 bytes long.
 Data: <&#176;c5(&#195;           > B0 63 35 28 C3 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C328354EF0, 16 bytes long.
 Data: < c5(&#195;           > 88 63 35 28 C3 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C328355620, 16 bytes long.
 Data: <`c5(&#195;           > 60 63 35 28 C3 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C328354B80, 16 bytes long.
 Data: <8c5(&#195;           > 38 63 35 28 C3 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C328355530, 16 bytes long.
 Data: < c5(&#195;           > 10 63 35 28 C3 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C328354B30, 16 bytes long.
 Data: <&#192;[5(&#195;           > C0 5B 35 28 C3 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C328355BC0, 40 bytes long.
 Data: <0K5(&#195;    &#174; *&#195;   > 30 4B 35 28 C3 02 00 00 80 AE 18 2A C3 02 00 00 
{263} normal block at 0x000002C3283549A0, 16 bytes long.
 Data: <&#240;b5(&#195;           > F0 62 35 28 C3 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C328354A90, 16 bytes long.
 Data: <&#200;b5(&#195;           > C8 62 35 28 C3 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C328351690, 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 0x000002C328354DB0, 16 bytes long.
 Data: <&#160;b5(&#195;           > A0 62 35 28 C3 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002C3283562A0, 992 bytes long.
 Data: <&#176;M5(&#195;     5(&#195;   > B0 4D 35 28 C3 02 00 00 90 16 35 28 C3 02 00 00 
{95} normal block at 0x000002C328350DF0, 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 0x000002C32834DE30, 16 bytes long.
 Data: <&#192;&#219;3(&#195;           > C0 DB 33 28 C3 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002C32833DBC0, 40 bytes long.
 Data: <0&#222;4(&#195;   &#240; 5(&#195;   > 30 DE 34 28 C3 02 00 00 F0 0D 35 28 C3 02 00 00 
{72} normal block at 0x000002C32834CFD0, 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 0x000002C32834D480, 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 0x000002C32834D430, 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 0x000002C32834D3E0, 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 0x000002C32834D570, 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 0x000002C32834D610, 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 0x000002C32834DA20, 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 0x000002C32834DCF0, 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 0x000002C32834DC00, 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 0x000002C32834D520, 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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