Task 38602836

Name p38_A25_A08_r0_4-QUICO_ATM_GAFF2_NAGL_p38-5-6-RND3016_0
Workunit 31557186
Created 10 Apr 2026, 8:00:02 UTC
Sent 10 Apr 2026, 8:00:10 UTC
Report deadline 15 Apr 2026, 8:00:10 UTC
Received 10 Apr 2026, 12:16:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 3 hours 14 min 21 sec
CPU time 3 hours 14 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 750.30 MB
Peak swap size 12.96 GB
Peak disk usage 4.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:05:35 (7220): wrapper (7.9.26016): starting
11:05:35 (7220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A08_0.pdb
QB_A25_A08_0.xml
QB_A25_A08.inpcrd
QB_A25_A08_input.yaml
QB_A25_A08.pdb
QB_A25_A08.prmtop
QB_A25_A08_sys.xml
run.bat
run.sh
11:05:36 (7220): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:05:36 (7220): 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
14:16:25 (7220): C:/Windows/system32/cmd.exe exited; CPU time 11661.109375
14:16:25 (7220): 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: 167930679 bytes.
Dumping objects ->
{3835236} normal block at 0x0000022CEBA1D700, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x0000022CEBA1E030, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000022CEBA1E490, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835203} normal block at 0x0000022CE9D65550, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x0000022CE9D654E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835161} normal block at 0x0000022CEBA6B640, 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) : {3835148} normal block at 0x0000022CE9D5E3B0, 8 bytes long.
 Data: <   &#234;,   > 00 00 14 EA 2C 02 00 00 
{3833961} normal block at 0x0000022CE9D5E180, 8 bytes long.
 Data: <&#208;C&#172;&#235;,   > D0 43 AC EB 2C 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000022CE9D50D90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022CE9D52930, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000022CE9D66810, 16 bytes long.
 Data: <Xp&#214;&#233;,           > 58 70 D6 E9 2C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022CE9D661D0, 16 bytes long.
 Data: <0p&#214;&#233;,           > 30 70 D6 E9 2C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022CE9D603A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000022CE9D66770, 16 bytes long.
 Data: < p&#214;&#233;,           > 08 70 D6 E9 2C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022CE9D66180, 16 bytes long.
 Data: <&#224;o&#214;&#233;,           > E0 6F D6 E9 2C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022CE9D65E10, 16 bytes long.
 Data: <&#184;o&#214;&#233;,           > B8 6F D6 E9 2C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022CE9D66AE0, 16 bytes long.
 Data: < o&#214;&#233;,           > 90 6F D6 E9 2C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022CE9D65710, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000022CE9D65DC0, 16 bytes long.
 Data: <&#216;	&#213;&#233;,           > D8 09 D5 E9 2C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022CE9D60160, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000022CE9D66310, 16 bytes long.
 Data: <&#176;	&#213;&#233;,           > B0 09 D5 E9 2C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022CE9D66130, 16 bytes long.
 Data: < 	&#213;&#233;,           > 88 09 D5 E9 2C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022CE9D66A90, 16 bytes long.
 Data: <`	&#213;&#233;,           > 60 09 D5 E9 2C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022CE9D66090, 16 bytes long.
 Data: <8	&#213;&#233;,           > 38 09 D5 E9 2C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022CE9D65F00, 16 bytes long.
 Data: < 	&#213;&#233;,           > 10 09 D5 E9 2C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022CE9D65EB0, 16 bytes long.
 Data: <&#232; &#213;&#233;,           > E8 08 D5 E9 2C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022CE9D5F800, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000022CE9D65FA0, 16 bytes long.
 Data: <&#192; &#213;&#233;,           > C0 08 D5 E9 2C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022CE9D508C0, 320 bytes long.
 Data: <&#160;_&#214;&#233;,    &#248;&#213;&#233;,   > A0 5F D6 E9 2C 02 00 00 00 F8 D5 E9 2C 02 00 00 
{276} normal block at 0x0000022CE9D66540, 16 bytes long.
 Data: <po&#214;&#233;,           > 70 6F D6 E9 2C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022CE9D65D70, 16 bytes long.
 Data: <Ho&#214;&#233;,           > 48 6F D6 E9 2C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022CE9D5FF20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000022CE9D66C70, 16 bytes long.
 Data: < o&#214;&#233;,           > 20 6F D6 E9 2C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022CE9D604C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000022CE9D668B0, 16 bytes long.
 Data: <hn&#214;&#233;,           > 68 6E D6 E9 2C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022CE9D65F50, 16 bytes long.
 Data: <@n&#214;&#233;,           > 40 6E D6 E9 2C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022CE9D66860, 16 bytes long.
 Data: < n&#214;&#233;,           > 18 6E D6 E9 2C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022CE9D664F0, 16 bytes long.
 Data: <&#240;m&#214;&#233;,           > F0 6D D6 E9 2C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022CE9D66A40, 16 bytes long.
 Data: <&#200;m&#214;&#233;,           > C8 6D D6 E9 2C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022CE9D66450, 16 bytes long.
 Data: <&#160;m&#214;&#233;,           > A0 6D D6 E9 2C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022CE9D662C0, 16 bytes long.
 Data: <`Q&#214;&#233;,           > 60 51 D6 E9 2C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022CE9D65160, 40 bytes long.
 Data: <&#192;b&#214;&#233;,   @&#182;&#166;&#235;,   > C0 62 D6 E9 2C 02 00 00 40 B6 A6 EB 2C 02 00 00 
{262} normal block at 0x0000022CE9D660E0, 16 bytes long.
 Data: < m&#214;&#233;,           > 80 6D D6 E9 2C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022CE9D669F0, 16 bytes long.
 Data: <Xm&#214;&#233;,           > 58 6D D6 E9 2C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022CE9D5F9E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000022CE9D65E60, 16 bytes long.
 Data: <0m&#214;&#233;,           > 30 6D D6 E9 2C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022CE9D66D30, 992 bytes long.
 Data: <`^&#214;&#233;,   &#224;&#249;&#213;&#233;,   > 60 5E D6 E9 2C 02 00 00 E0 F9 D5 E9 2C 02 00 00 
{94} normal block at 0x0000022CE9D60220, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000022CE9D5DFA0, 16 bytes long.
 Data: <pT&#214;&#233;,           > 70 54 D6 E9 2C 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000022CE9D65470, 40 bytes long.
 Data: <&#160;&#223;&#213;&#233;,     &#214;&#233;,   > A0 DF D5 E9 2C 02 00 00 20 02 D6 E9 2C 02 00 00 
{71} normal block at 0x0000022CE9D5D5F0, 16 bytes long.
 Data: < &#234; &#225;&#246;           > 80 EA 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022CE9D5E2C0, 16 bytes long.
 Data: <@&#233; &#225;&#246;           > 40 E9 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022CE9D5DF50, 16 bytes long.
 Data: <&#248;W}&#225;&#246;           > F8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022CE9D5DE60, 16 bytes long.
 Data: <&#216;W}&#225;&#246;           > D8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022CE9D5D640, 16 bytes long.
 Data: <P }&#225;&#246;           > 50 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022CE9D5D910, 16 bytes long.
 Data: <0 }&#225;&#246;           > 30 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022CE9D5D550, 16 bytes long.
 Data: <&#224; }&#225;&#246;           > E0 02 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022CE9D5D500, 16 bytes long.
 Data: <  }&#225;&#246;           > 10 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022CE9D5DBE0, 16 bytes long.
 Data: <p }&#225;&#246;           > 70 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022CE9D5DDC0, 16 bytes long.
 Data: < &#192;{&#225;&#246;           > 18 C0 7B E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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