Task 38621353

Name p38_2_A04_A01_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-1-6-RND7572_0
Workunit 31572234
Created 20 Apr 2026, 9:05:28 UTC
Sent 20 Apr 2026, 9:05:33 UTC
Report deadline 25 Apr 2026, 9:05:33 UTC
Received 20 Apr 2026, 18:56:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625157
Run time 9 hours 50 min 28 sec
CPU time 9 hours 55 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,338.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 718.48 MB
Peak swap size 12.88 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:07:15 (32452): wrapper (7.9.26016): starting
11:07:15 (32452): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A01_0.pdb
QB_A04_A01_0.xml
QB_A04_A01.inpcrd
QB_A04_A01_input.yaml
QB_A04_A01.pdb
QB_A04_A01.prmtop
QB_A04_A01_sys.xml
run.bat
run.sh
11:07:17 (32452): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:07:17 (32452): 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 'L:\BOINCProjects\slots\3\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 'L:\BOINCProjects\slots\3\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
20:54:43 (32452): C:/Windows/system32/cmd.exe exited; CPU time 35753.921875
20:54:43 (32452): 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: 610791869 bytes.
Dumping objects ->
{3835254} normal block at 0x00000210B72449D0, 48 bytes long.
 Data: <PATH=L:\BOINCPro> 50 41 54 48 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835243} normal block at 0x00000210B90A0C80, 32 bytes long.
 Data: <HOME=L:\BOINCPro> 48 4F 4D 45 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835232} normal block at 0x00000210B90A1220, 32 bytes long.
 Data: <TMP=L:\BOINCProj> 54 4D 50 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 6A 
{3835221} normal block at 0x00000210B90A1040, 32 bytes long.
 Data: <TEMP=L:\BOINCPro> 54 45 4D 50 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835210} normal block at 0x00000210B90A1A00, 32 bytes long.
 Data: <TMPDIR=L:\BOINCP> 54 4D 50 44 49 52 3D 4C 3A 5C 42 4F 49 4E 43 50 
{3835179} normal block at 0x00000210B7244CE0, 48 bytes long.
 Data: <PATH=L:\BOINCPro> 50 41 54 48 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
..\api\boinc_api.cpp(309) : {3835166} normal block at 0x00000210B723D1D0, 8 bytes long.
 Data: <  v&#183;    > 00 00 76 B7 10 02 00 00 
{3833955} normal block at 0x00000210B723D180, 8 bytes long.
 Data: <0&#215;"&#183;    > 30 D7 22 B7 10 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000210B7231850, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000210B722F190, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000210B72456C0, 16 bytes long.
 Data: <He$&#183;            > 48 65 24 B7 10 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000210B72457B0, 16 bytes long.
 Data: < e$&#183;            > 20 65 24 B7 10 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000210B7240AD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000210B7245670, 16 bytes long.
 Data: <&#248;d$&#183;            > F8 64 24 B7 10 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000210B72460C0, 16 bytes long.
 Data: <&#208;d$&#183;            > D0 64 24 B7 10 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000210B7245620, 16 bytes long.
 Data: <&#168;d$&#183;            > A8 64 24 B7 10 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000210B7245DF0, 16 bytes long.
 Data: < d$&#183;            > 80 64 24 B7 10 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000210B7244A40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000210B7245530, 16 bytes long.
 Data: <8 $&#183;            > 38 06 24 B7 10 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000210B7241430, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000210B7245940, 16 bytes long.
 Data: <  $&#183;            > 10 06 24 B7 10 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000210B72461B0, 16 bytes long.
 Data: <&#232; $&#183;            > E8 05 24 B7 10 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000210B7245760, 16 bytes long.
 Data: <&#192; $&#183;            > C0 05 24 B7 10 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000210B7246020, 16 bytes long.
 Data: <  $&#183;            > 98 05 24 B7 10 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000210B72454E0, 16 bytes long.
 Data: <p $&#183;            > 70 05 24 B7 10 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000210B7245490, 16 bytes long.
 Data: <H $&#183;            > 48 05 24 B7 10 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000210B7241610, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000210B7246070, 16 bytes long.
 Data: <  $&#183;            > 20 05 24 B7 10 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000210B7240520, 320 bytes long.
 Data: <p`$&#183;      $&#183;    > 70 60 24 B7 10 02 00 00 10 16 24 B7 10 02 00 00 
{273} normal block at 0x00000210B7245710, 16 bytes long.
 Data: <`d$&#183;            > 60 64 24 B7 10 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000210B7245FD0, 16 bytes long.
 Data: <8d$&#183;            > 38 64 24 B7 10 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000210B7240DD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000210B72455D0, 16 bytes long.
 Data: < d$&#183;            > 10 64 24 B7 10 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000210B7240710, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000210B7245440, 16 bytes long.
 Data: <Xc$&#183;            > 58 63 24 B7 10 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000210B7245F80, 16 bytes long.
 Data: <0c$&#183;            > 30 63 24 B7 10 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000210B72453F0, 16 bytes long.
 Data: < c$&#183;            > 08 63 24 B7 10 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000210B7245E90, 16 bytes long.
 Data: <&#224;b$&#183;            > E0 62 24 B7 10 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000210B72458A0, 16 bytes long.
 Data: <&#184;b$&#183;            > B8 62 24 B7 10 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000210B7245800, 16 bytes long.
 Data: < b$&#183;            > 90 62 24 B7 10 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000210B7245580, 16 bytes long.
 Data: <&#160;G$&#183;            > A0 47 24 B7 10 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000210B72447A0, 40 bytes long.
 Data: < U$&#183;    &#224;L$&#183;    > 80 55 24 B7 10 02 00 00 E0 4C 24 B7 10 02 00 00 
{259} normal block at 0x00000210B7245F30, 16 bytes long.
 Data: <pb$&#183;            > 70 62 24 B7 10 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000210B72453A0, 16 bytes long.
 Data: <Hb$&#183;            > 48 62 24 B7 10 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000210B7241310, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000210B7245AD0, 16 bytes long.
 Data: < b$&#183;            > 20 62 24 B7 10 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000210B7246220, 992 bytes long.
 Data: <&#208;Z$&#183;      $&#183;    > D0 5A 24 B7 10 02 00 00 10 13 24 B7 10 02 00 00 
{91} normal block at 0x00000210B7240E90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000210B723DB30, 16 bytes long.
 Data: < &#193;"&#183;            > 00 C1 22 B7 10 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000210B722C100, 40 bytes long.
 Data: <0&#219;#&#183;      $&#183;    > 30 DB 23 B7 10 02 00 00 90 0E 24 B7 10 02 00 00 
{68} normal block at 0x00000210B723D0E0, 16 bytes long.
 Data: < &#234;z&#224;&#246;           > 80 EA 7A E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000210B723DAE0, 16 bytes long.
 Data: <@&#233;z&#224;&#246;           > 40 E9 7A E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000210B723DA40, 16 bytes long.
 Data: <&#248;Ww&#224;&#246;           > F8 57 77 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000210B723D310, 16 bytes long.
 Data: <&#216;Ww&#224;&#246;           > D8 57 77 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000210B723D8B0, 16 bytes long.
 Data: <P w&#224;&#246;           > 50 04 77 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000210B723D7C0, 16 bytes long.
 Data: <0 w&#224;&#246;           > 30 04 77 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000210B723D090, 16 bytes long.
 Data: <&#224; w&#224;&#246;           > E0 02 77 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000210B723D900, 16 bytes long.
 Data: <  w&#224;&#246;           > 10 04 77 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000210B723D860, 16 bytes long.
 Data: <p w&#224;&#246;           > 70 04 77 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000210B723D680, 16 bytes long.
 Data: < &#192;u&#224;&#246;           > 18 C0 75 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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