Task 38617730

Name p38_2_A23_A28_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND7074_0
Workunit 31569339
Created 18 Apr 2026, 6:51:52 UTC
Sent 18 Apr 2026, 6:51:58 UTC
Report deadline 23 Apr 2026, 6:51:58 UTC
Received 19 Apr 2026, 13:37:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609605
Run time 9 hours 3 min 55 sec
CPU time 9 hours 3 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,683.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 665.50 MB
Peak swap size 5.36 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:29:28 (21792): wrapper (7.9.26016): starting
23:29:28 (21792): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A28_0.pdb
QB_A23_A28_0.xml
QB_A23_A28.inpcrd
QB_A23_A28_input.yaml
QB_A23_A28.pdb
QB_A23_A28.prmtop
QB_A23_A28_sys.xml
run.bat
run.sh
23:29:29 (21792): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:29:29 (21792): 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 'D:\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 'D:\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
08:36:31 (21792): C:/Windows/system32/cmd.exe exited; CPU time 32635.515625
08:36:31 (21792): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 685219929 bytes.
Dumping objects ->
{3835519} normal block at 0x000001BAA6DB57B0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835508} normal block at 0x000001BAA8A4FFB0, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835497} normal block at 0x000001BAA8A510F0, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835486} normal block at 0x000001BAA8A50D30, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835475} normal block at 0x000001BAA8A50E50, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835444} normal block at 0x000001BAA6DB5740, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835431} normal block at 0x000001BAA6DAE2A0, 8 bytes long.
 Data: <  3&#167;&#186;   > 00 00 33 A7 BA 01 00 00 
{3833961} normal block at 0x000001BAA6DADB70, 8 bytes long.
 Data: <P&#220;&#217;&#166;&#186;   > 50 DC D9 A6 BA 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001BAA6DA0DC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001BAA6DA2640, 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 0x000001BAA6DB6910, 16 bytes long.
 Data: <Hr&#219;&#166;&#186;           > 48 72 DB A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BAA6DB61E0, 16 bytes long.
 Data: < r&#219;&#166;&#186;           > 20 72 DB A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BAA6DAFFF0, 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 0x000001BAA6DB6190, 16 bytes long.
 Data: <&#248;q&#219;&#166;&#186;           > F8 71 DB A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BAA6DB6140, 16 bytes long.
 Data: <&#208;q&#219;&#166;&#186;           > D0 71 DB A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BAA6DB6780, 16 bytes long.
 Data: <&#168;q&#219;&#166;&#186;           > A8 71 DB A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BAA6DB69B0, 16 bytes long.
 Data: < q&#219;&#166;&#186;           > 80 71 DB A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BAA6DB54A0, 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 0x000001BAA6DB6410, 16 bytes long.
 Data: <&#168;&#247;&#217;&#166;&#186;           > A8 F7 D9 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BAA6DAFED0, 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 0x000001BAA6DB6AA0, 16 bytes long.
 Data: < &#247;&#217;&#166;&#186;           > 80 F7 D9 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BAA6DB6820, 16 bytes long.
 Data: <X&#247;&#217;&#166;&#186;           > 58 F7 D9 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BAA6DB63C0, 16 bytes long.
 Data: <0&#247;&#217;&#166;&#186;           > 30 F7 D9 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BAA6DB6960, 16 bytes long.
 Data: < &#247;&#217;&#166;&#186;           > 08 F7 D9 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BAA6DB6050, 16 bytes long.
 Data: <&#224;&#246;&#217;&#166;&#186;           > E0 F6 D9 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BAA6DB6460, 16 bytes long.
 Data: <&#184;&#246;&#217;&#166;&#186;           > B8 F6 D9 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BAA6DAFF90, 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 0x000001BAA6DB6CD0, 16 bytes long.
 Data: < &#246;&#217;&#166;&#186;           > 90 F6 D9 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BAA6D9F690, 320 bytes long.
 Data: <&#208;l&#219;&#166;&#186;    &#255;&#218;&#166;&#186;   > D0 6C DB A6 BA 01 00 00 90 FF DA A6 BA 01 00 00 
{276} normal block at 0x000001BAA6DB6690, 16 bytes long.
 Data: <`q&#219;&#166;&#186;           > 60 71 DB A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BAA6DB67D0, 16 bytes long.
 Data: <8q&#219;&#166;&#186;           > 38 71 DB A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BAA6DB0A70, 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 0x000001BAA6DB60F0, 16 bytes long.
 Data: < q&#219;&#166;&#186;           > 10 71 DB A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BAA6DB01D0, 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 0x000001BAA6DB6640, 16 bytes long.
 Data: <Xp&#219;&#166;&#186;           > 58 70 DB A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BAA6DB6230, 16 bytes long.
 Data: <0p&#219;&#166;&#186;           > 30 70 DB A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BAA6DB6E10, 16 bytes long.
 Data: < p&#219;&#166;&#186;           > 08 70 DB A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BAA6DB65F0, 16 bytes long.
 Data: <&#224;o&#219;&#166;&#186;           > E0 6F DB A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BAA6DB65A0, 16 bytes long.
 Data: <&#184;o&#219;&#166;&#186;           > B8 6F DB A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BAA6DB60A0, 16 bytes long.
 Data: < o&#219;&#166;&#186;           > 90 6F DB A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BAA6DB6320, 16 bytes long.
 Data: <&#224;Y&#219;&#166;&#186;           > E0 59 DB A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BAA6DB59E0, 40 bytes long.
 Data: < c&#219;&#166;&#186;   @W&#219;&#166;&#186;   > 20 63 DB A6 BA 01 00 00 40 57 DB A6 BA 01 00 00 
{262} normal block at 0x000001BAA6DB6B40, 16 bytes long.
 Data: <po&#219;&#166;&#186;           > 70 6F DB A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BAA6DB5FB0, 16 bytes long.
 Data: <Ho&#219;&#166;&#186;           > 48 6F DB A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BAA6DB0890, 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 0x000001BAA6DB6550, 16 bytes long.
 Data: < o&#219;&#166;&#186;           > 20 6F DB A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BAA6DB6F20, 992 bytes long.
 Data: <Pe&#219;&#166;&#186;     &#219;&#166;&#186;   > 50 65 DB A6 BA 01 00 00 90 08 DB A6 BA 01 00 00 
{94} normal block at 0x000001BAA6DB06B0, 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 0x000001BAA6DAE250, 16 bytes long.
 Data: < &#243;&#217;&#166;&#186;           > 20 F3 D9 A6 BA 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001BAA6D9F320, 40 bytes long.
 Data: <P&#226;&#218;&#166;&#186;   &#176; &#219;&#166;&#186;   > 50 E2 DA A6 BA 01 00 00 B0 06 DB A6 BA 01 00 00 
{71} normal block at 0x000001BAA6DAE520, 16 bytes long.
 Data: < &#234;>&#172;&#247;           > 80 EA 3E AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001BAA6DAE200, 16 bytes long.
 Data: <@&#233;>&#172;&#247;           > 40 E9 3E AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BAA6DAE070, 16 bytes long.
 Data: <&#248;W;&#172;&#247;           > F8 57 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BAA6DADE90, 16 bytes long.
 Data: <&#216;W;&#172;&#247;           > D8 57 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BAA6DAE390, 16 bytes long.
 Data: <P ;&#172;&#247;           > 50 04 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BAA6DAE7F0, 16 bytes long.
 Data: <0 ;&#172;&#247;           > 30 04 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BAA6DAE1B0, 16 bytes long.
 Data: <&#224; ;&#172;&#247;           > E0 02 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BAA6DADAD0, 16 bytes long.
 Data: <  ;&#172;&#247;           > 10 04 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BAA6DADFD0, 16 bytes long.
 Data: <p ;&#172;&#247;           > 70 04 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BAA6DAE4D0, 16 bytes long.
 Data: < &#192;9&#172;&#247;           > 18 C0 39 AC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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