Task 38613615

Name p38_A27_A25_r0_3-QUICO_ATM_OpenFF_p38-2-6-RND6383_0
Workunit 31566069
Created 16 Apr 2026, 22:41:27 UTC
Sent 16 Apr 2026, 22:41:34 UTC
Report deadline 21 Apr 2026, 22:41:34 UTC
Received 17 Apr 2026, 15:04:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609605
Run time 9 hours 38 min 33 sec
CPU time 9 hours 37 min 20 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 732.05 MB
Peak swap size 5.36 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:23:50 (30752): wrapper (7.9.26016): starting
00:23:50 (30752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_0.pdb
QB_A27_A25_0.xml
QB_A27_A25.inpcrd
QB_A27_A25_input.yaml
QB_A27_A25.pdb
QB_A27_A25.prmtop
QB_A27_A25_sys.xml
run.bat
run.sh
00:23:51 (30752): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:23:51 (30752): 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
10:04:05 (30752): C:/Windows/system32/cmd.exe exited; CPU time 34640.859375
10:04:05 (30752): 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: 686475775 bytes.
Dumping objects ->
{3835519} normal block at 0x0000020588275400, 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 0x0000020589FD7030, 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 0x0000020589FD68B0, 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 0x0000020589FD73F0, 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 0x0000020589FD6A90, 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 0x0000020588275470, 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 0x000002058826DB50, 8 bytes long.
 Data: <  p     > 00 00 70 88 05 02 00 00 
{3833961} normal block at 0x000002058826D970, 8 bytes long.
 Data: < B&#254;&#137;    > 80 42 FE 89 05 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000205882617D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020588261F00, 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 0x0000020588276050, 16 bytes long.
 Data: <&#168;q'             > A8 71 27 88 05 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020588276460, 16 bytes long.
 Data: < q'             > 80 71 27 88 05 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002058826FB90, 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 0x0000020588276000, 16 bytes long.
 Data: <Xq'             > 58 71 27 88 05 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020588276140, 16 bytes long.
 Data: <0q'             > 30 71 27 88 05 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020588276410, 16 bytes long.
 Data: < q'             > 08 71 27 88 05 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020588276820, 16 bytes long.
 Data: <&#224;p'             > E0 70 27 88 05 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020588275710, 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 0x00000205882763C0, 16 bytes long.
 Data: <&#232;&#185;%             > E8 B9 25 88 05 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002058826FD10, 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 0x0000020588276B90, 16 bytes long.
 Data: <&#192;&#185;%             > C0 B9 25 88 05 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020588276690, 16 bytes long.
 Data: < &#185;%             > 98 B9 25 88 05 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020588276370, 16 bytes long.
 Data: <p&#185;%             > 70 B9 25 88 05 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020588276BE0, 16 bytes long.
 Data: <H&#185;%             > 48 B9 25 88 05 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000205882768C0, 16 bytes long.
 Data: < &#185;%             > 20 B9 25 88 05 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020588276CD0, 16 bytes long.
 Data: <&#248;&#184;%             > F8 B8 25 88 05 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020588270190, 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 0x0000020588276320, 16 bytes long.
 Data: <&#208;&#184;%             > D0 B8 25 88 05 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002058825B8D0, 320 bytes long.
 Data: < c'       '     > 20 63 27 88 05 02 00 00 90 01 27 88 05 02 00 00 
{276} normal block at 0x0000020588276A50, 16 bytes long.
 Data: <&#192;p'             > C0 70 27 88 05 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020588276910, 16 bytes long.
 Data: < p'             > 98 70 27 88 05 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000205882706D0, 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 0x0000020588276DC0, 16 bytes long.
 Data: <pp'             > 70 70 27 88 05 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020588270490, 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 0x00000205882767D0, 16 bytes long.
 Data: <&#184;o'             > B8 6F 27 88 05 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000205882760A0, 16 bytes long.
 Data: < o'             > 90 6F 27 88 05 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000205882765A0, 16 bytes long.
 Data: <ho'             > 68 6F 27 88 05 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000205882762D0, 16 bytes long.
 Data: <@o'             > 40 6F 27 88 05 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020588276730, 16 bytes long.
 Data: < o'             > 18 6F 27 88 05 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020588276280, 16 bytes long.
 Data: <&#240;n'             > F0 6E 27 88 05 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020588276550, 16 bytes long.
 Data: <`X'             > 60 58 27 88 05 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020588275860, 40 bytes long.
 Data: <Pe'     pT'     > 50 65 27 88 05 02 00 00 70 54 27 88 05 02 00 00 
{262} normal block at 0x0000020588276780, 16 bytes long.
 Data: <&#208;n'             > D0 6E 27 88 05 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020588276230, 16 bytes long.
 Data: <&#168;n'             > A8 6E 27 88 05 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002058826FE90, 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 0x00000205882761E0, 16 bytes long.
 Data: < n'             > 80 6E 27 88 05 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020588276E80, 992 bytes long.
 Data: <&#224;a'      &#254;&     > E0 61 27 88 05 02 00 00 90 FE 26 88 05 02 00 00 
{94} normal block at 0x00000205882703D0, 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 0x000002058826E550, 16 bytes long.
 Data: <P '             > 50 18 27 88 05 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000020588271850, 40 bytes long.
 Data: <P&#229;&     &#208; '     > 50 E5 26 88 05 02 00 00 D0 03 27 88 05 02 00 00 
{71} normal block at 0x000002058826DF60, 16 bytes long.
 Data: < &#234;&#193;&#154;&#247;           > 80 EA C1 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002058826E1E0, 16 bytes long.
 Data: <@&#233;&#193;&#154;&#247;           > 40 E9 C1 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002058826E2D0, 16 bytes long.
 Data: <&#248;W&#190;&#154;&#247;           > F8 57 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002058826DD30, 16 bytes long.
 Data: <&#216;W&#190;&#154;&#247;           > D8 57 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002058826E0F0, 16 bytes long.
 Data: <P &#190;&#154;&#247;           > 50 04 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002058826D830, 16 bytes long.
 Data: <0 &#190;&#154;&#247;           > 30 04 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002058826E460, 16 bytes long.
 Data: <&#224; &#190;&#154;&#247;           > E0 02 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002058826E280, 16 bytes long.
 Data: <  &#190;&#154;&#247;           > 10 04 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002058826E0A0, 16 bytes long.
 Data: <p &#190;&#154;&#247;           > 70 04 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002058826E410, 16 bytes long.
 Data: < &#192;&#188;&#154;&#247;           > 18 C0 BC 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra