Task 38639459

Name p38_3_A23_A08_r0_1-QUICO_ATM_OpenFF_NAGL_p38_3-3-6-RND0783_0
Workunit 31587022
Created 30 Apr 2026, 19:57:11 UTC
Sent 30 Apr 2026, 19:57:17 UTC
Report deadline 5 May 2026, 19:57:17 UTC
Received 1 May 2026, 8:44:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650215
Run time 3 hours 48 min 35 sec
CPU time 3 hours 48 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,986.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 712.62 MB
Peak swap size 9.87 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:01:02 (19280): wrapper (7.9.26016): starting
07:01:02 (19280): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A08_0.pdb
QB_A23_A08_0.xml
QB_A23_A08.inpcrd
QB_A23_A08_input.yaml
QB_A23_A08.pdb
QB_A23_A08.prmtop
QB_A23_A08_sys.xml
run.bat
run.sh
07:01:03 (19280): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:01:03 (19280): 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
10:44:42 (19280): C:/Windows/system32/cmd.exe exited; CPU time 13715.046875
10:44:42 (19280): 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: 203874687 bytes.
Dumping objects ->
{3835531} normal block at 0x0000023106E08070, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x0000023106E07C80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835509} normal block at 0x0000023106E07F90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835498} normal block at 0x0000023106E080E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x00000231052006D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835456} normal block at 0x0000023106E13E60, 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) : {3835443} normal block at 0x00000231051FDC80, 8 bytes long.
 Data: <    1   > 00 00 17 05 31 02 00 00 
{3833967} normal block at 0x00000231051FDF00, 8 bytes long.
 Data: < R&#234; 1   > 00 52 EA 06 31 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000231051F0FD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000231051F1D00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000023105205840, 16 bytes long.
 Data: <hg  1           > 68 67 20 05 31 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000231052057A0, 16 bytes long.
 Data: <@g  1           > 40 67 20 05 31 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023105200B30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000023105206330, 16 bytes long.
 Data: < g  1           > 18 67 20 05 31 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000231052056B0, 16 bytes long.
 Data: <&#240;f  1           > F0 66 20 05 31 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000231052060B0, 16 bytes long.
 Data: <&#200;f  1           > C8 66 20 05 31 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023105206290, 16 bytes long.
 Data: <&#160;f  1           > A0 66 20 05 31 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023105200580, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000023105206010, 16 bytes long.
 Data: <(&#255;  1           > 28 FF 1E 05 31 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023105201910, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000023105205E30, 16 bytes long.
 Data: < &#255;  1           > 00 FF 1E 05 31 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023105205F70, 16 bytes long.
 Data: <&#216;&#254;  1           > D8 FE 1E 05 31 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023105205700, 16 bytes long.
 Data: <&#176;&#254;  1           > B0 FE 1E 05 31 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023105206100, 16 bytes long.
 Data: < &#254;  1           > 88 FE 1E 05 31 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023105205930, 16 bytes long.
 Data: <`&#254;  1           > 60 FE 1E 05 31 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023105205A20, 16 bytes long.
 Data: <8&#254;  1           > 38 FE 1E 05 31 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023105201490, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000023105205660, 16 bytes long.
 Data: < &#254;  1           > 10 FE 1E 05 31 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000231051EFE10, 320 bytes long.
 Data: <`V  1       1   > 60 56 20 05 31 02 00 00 90 14 20 05 31 02 00 00 
{279} normal block at 0x00000231052062E0, 16 bytes long.
 Data: < f  1           > 80 66 20 05 31 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000231052058E0, 16 bytes long.
 Data: <Xf  1           > 58 66 20 05 31 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023105200EF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000023105205610, 16 bytes long.
 Data: <0f  1           > 30 66 20 05 31 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000231052017F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000023105205BB0, 16 bytes long.
 Data: <xe  1           > 78 65 20 05 31 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023105206240, 16 bytes long.
 Data: <Pe  1           > 50 65 20 05 31 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000231052063D0, 16 bytes long.
 Data: <(e  1           > 28 65 20 05 31 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023105205F20, 16 bytes long.
 Data: < e  1           > 00 65 20 05 31 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000231052061F0, 16 bytes long.
 Data: <&#216;d  1           > D8 64 20 05 31 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023105205750, 16 bytes long.
 Data: <&#176;d  1           > B0 64 20 05 31 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023105205B10, 16 bytes long.
 Data: <&#176;   1           > B0 07 20 05 31 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000231052007B0, 40 bytes long.
 Data: < [  1   `>&#225; 1   > 10 5B 20 05 31 02 00 00 60 3E E1 06 31 02 00 00 
{265} normal block at 0x0000023105205ED0, 16 bytes long.
 Data: < d  1           > 90 64 20 05 31 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023105205890, 16 bytes long.
 Data: <hd  1           > 68 64 20 05 31 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023105201430, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000023105205AC0, 16 bytes long.
 Data: <@d  1           > 40 64 20 05 31 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023105206440, 992 bytes long.
 Data: <&#192;Z  1   0   1   > C0 5A 20 05 31 02 00 00 30 14 20 05 31 02 00 00 
{97} normal block at 0x0000023105201310, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x00000231051FD370, 16 bytes long.
 Data: <@   1           > 40 07 20 05 31 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000023105200740, 40 bytes long.
 Data: <p&#211;  1       1   > 70 D3 1F 05 31 02 00 00 10 13 20 05 31 02 00 00 
{74} normal block at 0x00000231051FD960, 16 bytes long.
 Data: < &#234;&#166;&#242;&#246;           > 80 EA A6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000231051FDCD0, 16 bytes long.
 Data: <@&#233;&#166;&#242;&#246;           > 40 E9 A6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000231051FDF50, 16 bytes long.
 Data: <&#248;W&#163;&#242;&#246;           > F8 57 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000231051FDD70, 16 bytes long.
 Data: <&#216;W&#163;&#242;&#246;           > D8 57 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000231051FDA00, 16 bytes long.
 Data: <P &#163;&#242;&#246;           > 50 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000231051FD2D0, 16 bytes long.
 Data: <0 &#163;&#242;&#246;           > 30 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000231051FD820, 16 bytes long.
 Data: <&#224; &#163;&#242;&#246;           > E0 02 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000231051FD280, 16 bytes long.
 Data: <  &#163;&#242;&#246;           > 10 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000231051FD7D0, 16 bytes long.
 Data: <p &#163;&#242;&#246;           > 70 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000231051FD5F0, 16 bytes long.
 Data: < &#192;&#161;&#242;&#246;           > 18 C0 A1 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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