Task 38604953

Name p38_A27_A18_r0_1-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND5177_1
Workunit 31553359
Created 13 Apr 2026, 8:14:22 UTC
Sent 13 Apr 2026, 8:14:24 UTC
Report deadline 18 Apr 2026, 8:14:24 UTC
Received 14 Apr 2026, 5:01:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591716
Run time 5 hours 57 min 8 sec
CPU time 5 hours 57 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,132.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 707.33 MB
Peak swap size 11.45 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:41:59 (21224): wrapper (7.9.26016): starting
22:42:04 (21224): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A18_0.pdb
QB_A27_A18_0.xml
QB_A27_A18.inpcrd
QB_A27_A18_input.yaml
QB_A27_A18.pdb
QB_A27_A18.prmtop
QB_A27_A18_sys.xml
run.bat
run.sh
22:42:22 (21224): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:42:22 (21224): 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:\Boinc\005\slots\4\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:\Boinc\005\slots\4\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
07:00:33 (21224): C:/Windows/system32/cmd.exe exited; CPU time 21428.156250
07:00:33 (21224): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 672926545 bytes.
Dumping objects ->
{3835218} normal block at 0x000001F3D1A507D0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835207} normal block at 0x000001F3D1B94600, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835196} normal block at 0x000001F3D1B95500, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835185} normal block at 0x000001F3D1B94FC0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835174} normal block at 0x000001F3D1B94BA0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835143} normal block at 0x000001F3D1A516B0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835132} normal block at 0x000001F3D1AD3B40, 140 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) : {3835128} normal block at 0x000001F3CFE76A80, 8 bytes long.
 Data: <  &#224;&#207;&#243;   > 00 00 E0 CF F3 01 00 00 
{3834530} normal block at 0x000001F3D1AD3C10, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001F3CFE76B20, 8 bytes long.
 Data: <@_&#185;&#209;&#243;   > 40 5F B9 D1 F3 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001F3CFE81150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F3CFE7C550, 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 0x000001F3CFE82550, 16 bytes long.
 Data: <&#200;8&#232;&#207;&#243;           > C8 38 E8 CF F3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F3CFE82320, 16 bytes long.
 Data: <&#160;8&#232;&#207;&#243;           > A0 38 E8 CF F3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F3CFE7CF40, 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 0x000001F3CFE82820, 16 bytes long.
 Data: <x8&#232;&#207;&#243;           > 78 38 E8 CF F3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F3CFE82280, 16 bytes long.
 Data: <P8&#232;&#207;&#243;           > 50 38 E8 CF F3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F3CFE83040, 16 bytes long.
 Data: <(8&#232;&#207;&#243;           > 28 38 E8 CF F3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F3CFE82730, 16 bytes long.
 Data: < 8&#232;&#207;&#243;           > 00 38 E8 CF F3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F3CFE7B3F0, 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 0x000001F3CFE82780, 16 bytes long.
 Data: < &#188;&#230;&#207;&#243;           > 18 BC E6 CF F3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F3CFE7CB80, 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 0x000001F3CFE824B0, 16 bytes long.
 Data: <&#240;&#187;&#230;&#207;&#243;           > F0 BB E6 CF F3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F3CFE82D20, 16 bytes long.
 Data: <&#200;&#187;&#230;&#207;&#243;           > C8 BB E6 CF F3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F3CFE82960, 16 bytes long.
 Data: <&#160;&#187;&#230;&#207;&#243;           > A0 BB E6 CF F3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F3CFE82910, 16 bytes long.
 Data: <x&#187;&#230;&#207;&#243;           > 78 BB E6 CF F3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F3CFE82C80, 16 bytes long.
 Data: <P&#187;&#230;&#207;&#243;           > 50 BB E6 CF F3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F3CFE82C30, 16 bytes long.
 Data: <(&#187;&#230;&#207;&#243;           > 28 BB E6 CF F3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F3CFE7D4E0, 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 0x000001F3CFE82500, 16 bytes long.
 Data: < &#187;&#230;&#207;&#243;           > 00 BB E6 CF F3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F3CFE6BB00, 320 bytes long.
 Data: < %&#232;&#207;&#243;   &#224;&#212;&#231;&#207;&#243;   > 00 25 E8 CF F3 01 00 00 E0 D4 E7 CF F3 01 00 00 
{270} normal block at 0x000001F3CFE82370, 16 bytes long.
 Data: <&#224;7&#232;&#207;&#243;           > E0 37 E8 CF F3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F3CFE825A0, 16 bytes long.
 Data: <&#184;7&#232;&#207;&#243;           > B8 37 E8 CF F3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F3CFE7D240, 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 0x000001F3CFE82D70, 16 bytes long.
 Data: < 7&#232;&#207;&#243;           > 90 37 E8 CF F3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F3CFE7CCA0, 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 0x000001F3CFE82230, 16 bytes long.
 Data: <&#216;6&#232;&#207;&#243;           > D8 36 E8 CF F3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F3CFE821E0, 16 bytes long.
 Data: <&#176;6&#232;&#207;&#243;           > B0 36 E8 CF F3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F3CFE82E60, 16 bytes long.
 Data: < 6&#232;&#207;&#243;           > 88 36 E8 CF F3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F3CFE828C0, 16 bytes long.
 Data: <`6&#232;&#207;&#243;           > 60 36 E8 CF F3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F3CFE82BE0, 16 bytes long.
 Data: <86&#232;&#207;&#243;           > 38 36 E8 CF F3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F3CFE82CD0, 16 bytes long.
 Data: < 6&#232;&#207;&#243;           > 10 36 E8 CF F3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F3CFE822D0, 16 bytes long.
 Data: <0&#185;&#231;&#207;&#243;           > 30 B9 E7 CF F3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F3CFE7B930, 40 bytes long.
 Data: <&#208;"&#232;&#207;&#243;   &#176; &#165;&#209;&#243;   > D0 22 E8 CF F3 01 00 00 B0 16 A5 D1 F3 01 00 00 
{256} normal block at 0x000001F3CFE82A50, 16 bytes long.
 Data: <&#240;5&#232;&#207;&#243;           > F0 35 E8 CF F3 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F3CFE82E10, 16 bytes long.
 Data: <&#200;5&#232;&#207;&#243;           > C8 35 E8 CF F3 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F3CFE7D180, 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 0x000001F3CFE82870, 16 bytes long.
 Data: <&#160;5&#232;&#207;&#243;           > A0 35 E8 CF F3 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001F3CFE835A0, 992 bytes long.
 Data: <p(&#232;&#207;&#243;    &#209;&#231;&#207;&#243;   > 70 28 E8 CF F3 01 00 00 80 D1 E7 CF F3 01 00 00 
{88} normal block at 0x000001F3CFE7CD60, 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 0x000001F3CFE77480, 16 bytes long.
 Data: <@&#181;&#231;&#207;&#243;           > 40 B5 E7 CF F3 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001F3CFE7B540, 40 bytes long.
 Data: < t&#231;&#207;&#243;   `&#205;&#231;&#207;&#243;   > 80 74 E7 CF F3 01 00 00 60 CD E7 CF F3 01 00 00 
{65} normal block at 0x000001F3CFE76DA0, 16 bytes long.
 Data: < &#234;k&#156;&#247;           > 80 EA 6B 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F3CFE77250, 16 bytes long.
 Data: <@&#233;k&#156;&#247;           > 40 E9 6B 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F3CFE76EE0, 16 bytes long.
 Data: <&#248;Wh&#156;&#247;           > F8 57 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F3CFE769E0, 16 bytes long.
 Data: <&#216;Wh&#156;&#247;           > D8 57 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F3CFE76A30, 16 bytes long.
 Data: <P h&#156;&#247;           > 50 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F3CFE76990, 16 bytes long.
 Data: <0 h&#156;&#247;           > 30 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F3CFE77430, 16 bytes long.
 Data: <&#224; h&#156;&#247;           > E0 02 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F3CFE76C60, 16 bytes long.
 Data: <  h&#156;&#247;           > 10 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F3CFE76940, 16 bytes long.
 Data: <p h&#156;&#247;           > 70 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F3CFE77070, 16 bytes long.
 Data: < &#192;f&#156;&#247;           > 18 C0 66 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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