Task 38609223

Name p38_A27_A18_r0_5-QUICO_ATM_OpenFF_p38-1-6-RND9863_0
Workunit 31562339
Created 14 Apr 2026, 21:58:17 UTC
Sent 14 Apr 2026, 21:58:18 UTC
Report deadline 19 Apr 2026, 21:58:18 UTC
Received 16 Apr 2026, 0:13:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651995
Run time 4 hours 49 min 3 sec
CPU time 4 hours 49 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,189.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 745.25 MB
Peak swap size 13.04 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
21:24:24 (8468): wrapper (7.9.26016): starting
21:24:24 (8468): 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
21:24:25 (8468): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:24:25 (8468): 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\004\slots\2\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\004\slots\2\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
02:12:40 (8468): C:/Windows/system32/cmd.exe exited; CPU time 17343.703125
02:12:40 (8468): 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: 546292601 bytes.
Dumping objects ->
{3835538} normal block at 0x0000029E701363E0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835527} normal block at 0x0000029E71EF7550, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835516} normal block at 0x0000029E71EF6050, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835505} normal block at 0x0000029E71EF6CB0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835494} normal block at 0x0000029E71EF6AD0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835463} normal block at 0x0000029E70135F10, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835452} normal block at 0x0000029E7018C160, 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) : {3835449} normal block at 0x0000029E7012EB90, 8 bytes long.
 Data: <   p&#158;   > 00 00 0A 70 9E 02 00 00 
{3834673} normal block at 0x0000029E7018BBB0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000029E7012E730, 8 bytes long.
 Data: < &#138;&#233;q&#158;   > 00 8A E9 71 9E 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000029E701215E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029E701229C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000029E701365B0, 16 bytes long.
 Data: <&#184;  p&#158;           > B8 0F 13 70 9E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029E70136A10, 16 bytes long.
 Data: <   p&#158;           > 90 0F 13 70 9E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029E70131A40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000029E70136F10, 16 bytes long.
 Data: <h  p&#158;           > 68 0F 13 70 9E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029E701372D0, 16 bytes long.
 Data: <@  p&#158;           > 40 0F 13 70 9E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029E70137410, 16 bytes long.
 Data: <   p&#158;           > 18 0F 13 70 9E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029E70136D30, 16 bytes long.
 Data: <&#240;  p&#158;           > F0 0E 13 70 9E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029E70135FF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000029E70136CE0, 16 bytes long.
 Data: <h  p&#158;           > 68 13 12 70 9E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029E701318C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000029E70136600, 16 bytes long.
 Data: <@  p&#158;           > 40 13 12 70 9E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029E70136560, 16 bytes long.
 Data: <   p&#158;           > 18 13 12 70 9E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029E701367E0, 16 bytes long.
 Data: <&#240;  p&#158;           > F0 12 12 70 9E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029E70137280, 16 bytes long.
 Data: <&#200;  p&#158;           > C8 12 12 70 9E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029E70137190, 16 bytes long.
 Data: <&#160;  p&#158;           > A0 12 12 70 9E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029E70137230, 16 bytes long.
 Data: <x  p&#158;           > 78 12 12 70 9E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029E70132040, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000029E70137370, 16 bytes long.
 Data: <P  p&#158;           > 50 12 12 70 9E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029E70121250, 320 bytes long.
 Data: <ps p&#158;   @  p&#158;   > 70 73 13 70 9E 02 00 00 40 20 13 70 9E 02 00 00 
{268} normal block at 0x0000029E701373C0, 16 bytes long.
 Data: <&#208;  p&#158;           > D0 0E 13 70 9E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029E701370F0, 16 bytes long.
 Data: <&#168;  p&#158;           > A8 0E 13 70 9E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029E70131F80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000029E701371E0, 16 bytes long.
 Data: <   p&#158;           > 80 0E 13 70 9E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029E70131440, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000029E70136FB0, 16 bytes long.
 Data: <&#200;  p&#158;           > C8 0D 13 70 9E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029E70136E70, 16 bytes long.
 Data: <&#160;  p&#158;           > A0 0D 13 70 9E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029E701369C0, 16 bytes long.
 Data: <x  p&#158;           > 78 0D 13 70 9E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029E70136830, 16 bytes long.
 Data: <P  p&#158;           > 50 0D 13 70 9E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029E70136B50, 16 bytes long.
 Data: <(  p&#158;           > 28 0D 13 70 9E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029E70136EC0, 16 bytes long.
 Data: <   p&#158;           > 00 0D 13 70 9E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000029E70136920, 16 bytes long.
 Data: <&#192;] p&#158;           > C0 5D 13 70 9E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000029E70135DC0, 40 bytes long.
 Data: < i p&#158;    _ p&#158;   > 20 69 13 70 9E 02 00 00 10 5F 13 70 9E 02 00 00 
{254} normal block at 0x0000029E70136E20, 16 bytes long.
 Data: <&#224;  p&#158;           > E0 0C 13 70 9E 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000029E70136880, 16 bytes long.
 Data: <&#184;  p&#158;           > B8 0C 13 70 9E 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000029E70132220, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000029E70137460, 16 bytes long.
 Data: <   p&#158;           > 90 0C 13 70 9E 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000029E70130C90, 992 bytes long.
 Data: <`t p&#158;    " p&#158;   > 60 74 13 70 9E 02 00 00 20 22 13 70 9E 02 00 00 
{86} normal block at 0x0000029E70131320, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000029E7012E9B0, 16 bytes long.
 Data: < &#209; p&#158;           > 90 D1 11 70 9E 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000029E7011D190, 40 bytes long.
 Data: <&#176;&#233; p&#158;      p&#158;   > B0 E9 12 70 9E 02 00 00 20 13 13 70 9E 02 00 00 
{63} normal block at 0x0000029E7012E690, 16 bytes long.
 Data: < &#234; &#148;&#247;           > 80 EA 19 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029E7012DFB0, 16 bytes long.
 Data: <@&#233; &#148;&#247;           > 40 E9 19 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029E7012DF10, 16 bytes long.
 Data: <&#248;W &#148;&#247;           > F8 57 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029E7012E410, 16 bytes long.
 Data: <&#216;W &#148;&#247;           > D8 57 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029E7012E640, 16 bytes long.
 Data: <P  &#148;&#247;           > 50 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000029E7012E5F0, 16 bytes long.
 Data: <0  &#148;&#247;           > 30 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000029E7012DC40, 16 bytes long.
 Data: <&#224;  &#148;&#247;           > E0 02 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000029E7012E3C0, 16 bytes long.
 Data: <   &#148;&#247;           > 10 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000029E7012E6E0, 16 bytes long.
 Data: <p  &#148;&#247;           > 70 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000029E7012E870, 16 bytes long.
 Data: < &#192; &#148;&#247;           > 18 C0 14 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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